Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-15142.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= 15144. 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 17-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=methanol) ---------------------------------------------------------------------- 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=3,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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. Error on total polarization charges = 0.01045 SCF Done: E(RPW6B95D3) = -1797.55881683 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30194 -24.91703 -24.90722 -19.32229 -14.58098 Alpha occ. eigenvalues -- -14.51913 -14.48848 -14.48716 -14.48133 -10.41088 Alpha occ. eigenvalues -- -10.40724 -10.39551 -10.38449 -10.38356 -10.36541 Alpha occ. eigenvalues -- -10.36355 -10.35830 -10.35801 -10.35745 -10.34898 Alpha occ. eigenvalues -- -10.34259 -10.33867 -10.33594 -10.33504 -10.33183 Alpha occ. eigenvalues -- -10.32864 -10.32818 -10.32757 -10.32383 -10.32181 Alpha occ. eigenvalues -- -10.29902 -8.08940 -6.02609 -6.02268 -6.02009 Alpha occ. eigenvalues -- -1.27457 -1.27037 -1.12774 -1.07343 -1.00790 Alpha occ. eigenvalues -- -0.94683 -0.94304 -0.90852 -0.90701 -0.88289 Alpha occ. eigenvalues -- -0.85353 -0.83399 -0.82490 -0.79824 -0.79126 Alpha occ. eigenvalues -- -0.79071 -0.77092 -0.75329 -0.69743 -0.68035 Alpha occ. eigenvalues -- -0.66311 -0.66207 -0.66083 -0.64928 -0.62994 Alpha occ. eigenvalues -- -0.62283 -0.61020 -0.58968 -0.58136 -0.56958 Alpha occ. eigenvalues -- -0.56328 -0.55854 -0.54295 -0.53830 -0.51965 Alpha occ. eigenvalues -- -0.51684 -0.50730 -0.49920 -0.49436 -0.49214 Alpha occ. eigenvalues -- -0.48452 -0.47795 -0.47003 -0.46716 -0.46106 Alpha occ. eigenvalues -- -0.45520 -0.45439 -0.45219 -0.44977 -0.44207 Alpha occ. eigenvalues -- -0.43244 -0.42265 -0.42035 -0.41156 -0.40915 Alpha occ. eigenvalues -- -0.39535 -0.39381 -0.38798 -0.38494 -0.38165 Alpha occ. eigenvalues -- -0.37970 -0.37732 -0.37481 -0.37089 -0.36545 Alpha occ. eigenvalues -- -0.35329 -0.34621 -0.32169 -0.31335 -0.31195 Alpha occ. eigenvalues -- -0.30917 -0.29855 -0.29305 -0.28907 -0.28556 Alpha occ. eigenvalues -- -0.27796 -0.26467 -0.24251 Alpha virt. eigenvalues -- -0.05784 -0.02295 -0.00947 -0.00677 0.00139 Alpha virt. eigenvalues -- 0.00638 0.02086 0.04217 0.04605 0.05329 Alpha virt. eigenvalues -- 0.09072 0.09608 0.10758 0.11576 0.11695 Alpha virt. eigenvalues -- 0.13171 0.13425 0.13920 0.14610 0.15400 Alpha virt. eigenvalues -- 0.15591 0.15915 0.16133 0.16518 0.17376 Alpha virt. eigenvalues -- 0.18006 0.18094 0.18362 0.19230 0.19334 Alpha virt. eigenvalues -- 0.19745 0.20360 0.21237 0.21720 0.22055 Alpha virt. eigenvalues -- 0.22492 0.22969 0.23144 0.24495 0.25514 Alpha virt. eigenvalues -- 0.26167 0.26397 0.26865 0.28053 0.28427 Alpha virt. eigenvalues -- 0.29914 0.30830 0.31195 0.31526 0.33271 Alpha virt. eigenvalues -- 0.33806 0.34369 0.35202 0.36245 0.37750 Alpha virt. eigenvalues -- 0.38760 0.39020 0.39709 0.41098 0.41280 Alpha virt. eigenvalues -- 0.44396 0.44682 0.44860 0.46236 0.49003 Alpha virt. eigenvalues -- 0.49551 0.50634 0.50813 0.51495 0.52477 Alpha virt. eigenvalues -- 0.52626 0.52646 0.53241 0.53798 0.54593 Alpha virt. eigenvalues -- 0.54835 0.55436 0.55631 0.55942 0.56832 Alpha virt. eigenvalues -- 0.57088 0.57897 0.58323 0.58854 0.59064 Alpha virt. eigenvalues -- 0.59189 0.59646 0.60053 0.60380 0.60936 Alpha virt. eigenvalues -- 0.61696 0.61924 0.62673 0.62930 0.63837 Alpha virt. eigenvalues -- 0.64274 0.65375 0.66003 0.66270 0.66602 Alpha virt. eigenvalues -- 0.66784 0.67189 0.67227 0.67739 0.68684 Alpha virt. eigenvalues -- 0.69373 0.70770 0.71731 0.72310 0.73503 Alpha virt. eigenvalues -- 0.73552 0.74157 0.75148 0.76130 0.76475 Alpha virt. eigenvalues -- 0.77276 0.77964 0.78864 0.79270 0.79541 Alpha virt. eigenvalues -- 0.79814 0.80022 0.80636 0.81443 0.81668 Alpha virt. eigenvalues -- 0.82559 0.83051 0.83299 0.83961 0.84095 Alpha virt. eigenvalues -- 0.84539 0.84838 0.85200 0.86324 0.86999 Alpha virt. eigenvalues -- 0.87509 0.87696 0.88466 0.88806 0.89175 Alpha virt. eigenvalues -- 0.89477 0.90188 0.91121 0.91173 0.91737 Alpha virt. eigenvalues -- 0.92853 0.94234 0.94398 0.95673 0.96275 Alpha virt. eigenvalues -- 0.96495 0.97170 0.98341 0.99061 0.99838 Alpha virt. eigenvalues -- 1.00718 1.00823 1.01895 1.02436 1.02927 Alpha virt. eigenvalues -- 1.04595 1.05138 1.05941 1.07897 1.09490 Alpha virt. eigenvalues -- 1.10873 1.12233 1.13013 1.13998 1.15020 Alpha virt. eigenvalues -- 1.16112 1.16276 1.17650 1.18026 1.18706 Alpha virt. eigenvalues -- 1.19484 1.20532 1.21883 1.22544 1.23110 Alpha virt. eigenvalues -- 1.23892 1.24170 1.25379 1.25992 1.27135 Alpha virt. eigenvalues -- 1.28237 1.29708 1.30498 1.31355 1.31840 Alpha virt. eigenvalues -- 1.32481 1.33421 1.35103 1.35989 1.36496 Alpha virt. eigenvalues -- 1.37207 1.37531 1.37632 1.38150 1.38839 Alpha virt. eigenvalues -- 1.39219 1.39425 1.39803 1.40310 1.41767 Alpha virt. eigenvalues -- 1.43775 1.44064 1.44358 1.45488 1.46059 Alpha virt. eigenvalues -- 1.46954 1.48513 1.49011 1.50133 1.50499 Alpha virt. eigenvalues -- 1.52006 1.52293 1.53198 1.54295 1.54809 Alpha virt. eigenvalues -- 1.57598 1.59669 1.62089 1.62696 1.63204 Alpha virt. eigenvalues -- 1.64830 1.65971 1.67823 1.69181 1.70577 Alpha virt. eigenvalues -- 1.72743 1.73653 1.75147 1.75353 1.75558 Alpha virt. eigenvalues -- 1.76862 1.77165 1.77396 1.79084 1.79916 Alpha virt. eigenvalues -- 1.80531 1.80879 1.81654 1.81848 1.82660 Alpha virt. eigenvalues -- 1.83163 1.83480 1.85091 1.86064 1.86457 Alpha virt. eigenvalues -- 1.87738 1.88921 1.89468 1.90366 1.91815 Alpha virt. eigenvalues -- 1.92000 1.92935 1.93175 1.93411 1.93654 Alpha virt. eigenvalues -- 1.93783 1.94497 1.95898 1.96196 1.96698 Alpha virt. eigenvalues -- 1.97198 1.97958 1.98599 1.99376 2.00149 Alpha virt. eigenvalues -- 2.00897 2.01729 2.02308 2.04478 2.05444 Alpha virt. eigenvalues -- 2.05925 2.06214 2.06722 2.07006 2.08244 Alpha virt. eigenvalues -- 2.09509 2.10196 2.10627 2.11130 2.12062 Alpha virt. eigenvalues -- 2.12869 2.13187 2.15577 2.15591 2.16542 Alpha virt. eigenvalues -- 2.18858 2.19393 2.21336 2.22364 2.22916 Alpha virt. eigenvalues -- 2.24081 2.24799 2.24994 2.25785 2.26218 Alpha virt. eigenvalues -- 2.27096 2.27695 2.28118 2.28886 2.29129 Alpha virt. eigenvalues -- 2.29896 2.31243 2.31399 2.33269 2.33767 Alpha virt. eigenvalues -- 2.35469 2.35674 2.35866 2.37416 2.37986 Alpha virt. eigenvalues -- 2.39230 2.40115 2.40381 2.41103 2.41737 Alpha virt. eigenvalues -- 2.42254 2.44386 2.45200 2.45596 2.46695 Alpha virt. eigenvalues -- 2.47648 2.48800 2.49262 2.49788 2.50591 Alpha virt. eigenvalues -- 2.50971 2.52652 2.53607 2.53740 2.55539 Alpha virt. eigenvalues -- 2.56724 2.57227 2.57954 2.58165 2.58504 Alpha virt. eigenvalues -- 2.59128 2.59545 2.59952 2.61126 2.61781 Alpha virt. eigenvalues -- 2.62264 2.64095 2.64412 2.65481 2.66170 Alpha virt. eigenvalues -- 2.67228 2.68682 2.69107 2.69314 2.69703 Alpha virt. eigenvalues -- 2.72416 2.73106 2.74500 2.75738 2.76276 Alpha virt. eigenvalues -- 2.76806 2.78078 2.79322 2.79976 2.82176 Alpha virt. eigenvalues -- 2.83226 2.83389 2.84362 2.86492 2.89036 Alpha virt. eigenvalues -- 2.89695 2.91345 2.91848 2.93155 2.95083 Alpha virt. eigenvalues -- 2.97700 2.98395 3.01822 3.04821 3.05423 Alpha virt. eigenvalues -- 3.06009 3.06837 3.09048 3.10221 3.12521 Alpha virt. eigenvalues -- 3.13918 3.17899 3.19213 3.19274 3.19810 Alpha virt. eigenvalues -- 3.24303 3.25813 3.26394 3.30696 3.32179 Alpha virt. eigenvalues -- 3.35608 3.36149 3.38628 3.40004 3.45949 Alpha virt. eigenvalues -- 3.46565 3.47201 3.47856 3.50066 3.52015 Alpha virt. eigenvalues -- 3.53389 3.55931 3.57218 3.77919 3.81311 Alpha virt. eigenvalues -- 3.83399 3.95482 4.02446 4.05282 4.07716 Alpha virt. eigenvalues -- 4.08686 4.09576 4.13450 4.14269 4.15277 Alpha virt. eigenvalues -- 4.17276 4.18332 4.23197 4.27804 4.31964 Alpha virt. eigenvalues -- 4.35493 4.36679 4.41127 4.41406 4.42849 Alpha virt. eigenvalues -- 4.43744 4.48144 4.51792 4.60152 4.62787 Alpha virt. eigenvalues -- 4.63676 4.76133 4.85591 4.89942 5.33267 Alpha virt. eigenvalues -- 5.76437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342086 -0.000088 -0.000000 -0.000003 0.000068 -0.086735 2 F -0.000088 9.117708 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.089232 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.220412 -0.005185 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005185 6.748367 0.000020 6 N -0.086735 -0.000000 -0.000000 0.003427 0.000020 6.891543 7 N -0.000003 -0.000007 -0.000000 -0.013501 0.263265 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075906 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003298 -0.000040 0.000000 0.220696 -0.040310 -0.003668 11 C -0.062448 -0.004976 -0.000000 -0.063033 0.003848 -0.064434 12 C 0.002935 -0.000386 0.000000 -0.045544 0.240855 -0.004358 13 C -0.000253 -0.059461 0.000025 -0.056844 -0.012204 0.000052 14 C 0.003522 0.000077 -0.000000 -0.004003 -0.000094 -0.007537 15 C 0.299477 -0.000044 0.000000 -0.004453 0.000485 0.447526 16 C -0.000064 0.266521 0.003426 0.003451 -0.000310 -0.000002 17 C 0.000004 0.003065 0.003284 -0.008578 0.000473 0.000003 18 C -0.081792 -0.000000 -0.000000 0.000357 -0.000006 0.429715 19 C -0.000001 -0.038928 -0.038233 -0.000053 -0.000006 0.000000 20 C -0.000000 -0.000024 -0.041752 0.000989 0.000016 0.000000 21 C -0.000004 0.001124 0.000000 -0.000218 0.384364 -0.000000 22 C 0.318088 0.000000 0.000000 -0.000013 -0.000001 -0.112419 23 C -0.000000 0.002582 0.287585 -0.000017 0.000014 0.000000 24 C 0.003692 -0.000000 -0.000000 0.000024 -0.000000 -0.068122 25 C 0.000000 -0.000003 0.000000 0.000203 -0.106796 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.005066 27 C 0.000154 -0.000000 0.000000 -0.000124 0.000000 -0.009721 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000870 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001255 0.010398 0.000000 0.003334 0.000017 0.003990 33 H -0.001843 0.000218 0.000000 -0.000596 -0.035543 0.002431 34 H 0.002758 0.009762 0.000000 0.003831 -0.030783 0.000243 35 H 0.000289 -0.000001 -0.000000 0.007993 -0.000002 0.008832 36 H -0.000176 0.000003 0.000000 -0.000614 -0.000001 0.000308 37 H 0.000938 0.000000 0.000000 0.000256 0.000001 -0.000308 38 H 0.000012 0.000002 0.000000 0.288474 -0.007022 0.000000 39 H 0.000000 -0.000021 -0.000022 0.020538 0.000045 -0.000000 40 H 0.000000 -0.000739 -0.001771 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001096 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002730 -0.000000 0.000000 -0.043248 0.000000 43 H -0.029571 0.000000 -0.000000 -0.000000 0.000000 0.004375 44 H 0.000000 -0.000000 0.000000 0.000004 0.005302 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000140 -0.000000 -0.000000 0.000530 -0.000000 0.018280 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 -0.003298 -0.062448 0.002935 2 F -0.000007 0.000040 0.000000 -0.000040 -0.004976 -0.000386 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013501 -0.000010 -0.000000 0.220696 -0.063033 -0.045544 5 N 0.263265 -0.075906 0.000000 -0.040310 0.003848 0.240855 6 N 0.000002 0.000000 -0.000000 -0.003668 -0.064434 -0.004358 7 N 6.829510 -0.063868 -0.000000 0.000347 0.000094 -0.058701 8 N -0.063868 6.750986 0.000000 -0.000144 0.000000 0.005895 9 N -0.000000 0.000000 6.713804 -0.000000 0.000000 0.000000 10 C 0.000347 -0.000144 -0.000000 4.970657 0.350373 0.336195 11 C 0.000094 0.000000 0.000000 0.350373 5.103756 -0.052338 12 C -0.058701 0.005895 0.000000 0.336195 -0.052338 5.023924 13 C -0.001366 -0.000808 -0.000000 0.281890 -0.065770 -0.068298 14 C -0.000002 0.000000 -0.000000 -0.043538 0.364060 0.005574 15 C -0.000022 0.000000 0.000000 -0.040442 0.324874 -0.008572 16 C 0.000082 -0.000361 0.000000 -0.048085 0.000230 -0.006809 17 C 0.000706 -0.000100 -0.000000 -0.042984 -0.005015 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0.000260 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000028 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000121 -0.000000 -0.000000 0.000000 0.000000 43 H 0.487084 -0.000000 0.002238 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522516 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002238 -0.000000 0.561372 -0.000139 -0.004833 0.000016 46 H -0.000012 -0.000000 -0.000139 0.550122 0.000015 -0.004856 47 H -0.000001 0.000000 -0.004833 0.000015 0.546414 -0.000141 48 H 0.000000 0.000000 0.000016 -0.004856 -0.000141 0.548756 Mulliken charges: 1 1 S 0.293139 2 F -0.307456 3 F -0.300677 4 O -0.571753 5 N -0.287650 6 N -0.459257 7 N -0.320356 8 N -0.507772 9 N -0.519925 10 C 0.205440 11 C -0.115731 12 C -0.076787 13 C 0.013149 14 C -0.326872 15 C 0.038014 16 C 0.321833 17 C -0.130199 18 C 0.246991 19 C -0.201566 20 C -0.158193 21 C 0.290555 22 C -0.357675 23 C 0.350708 24 C 0.059661 25 C 0.224575 26 C -0.131911 27 C -0.124085 28 C -0.094074 29 C -0.087604 30 C 0.044259 31 C 0.257998 32 H 0.140171 33 H 0.177554 34 H 0.162901 35 H 0.142574 36 H 0.124813 37 H 0.128653 38 H 0.338315 39 H 0.141263 40 H 0.155452 41 H 0.141811 42 H 0.175144 43 H 0.180783 44 H 0.152284 45 H 0.135198 46 H 0.142355 47 H 0.147714 48 H 0.146230 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293139 2 F -0.307456 3 F -0.300677 4 O -0.233438 5 N -0.287650 6 N -0.459257 7 N -0.320356 8 N -0.507772 9 N -0.519925 10 C 0.205440 11 C 0.024440 12 C 0.263669 13 C 0.013149 14 C 0.069168 15 C 0.038014 16 C 0.321833 17 C 0.011064 18 C 0.246991 19 C -0.046114 20 C -0.016381 21 C 0.465700 22 C -0.176892 23 C 0.350708 24 C 0.059661 25 C 0.376860 26 C 0.003288 27 C 0.018271 28 C 0.053640 29 C 0.058626 30 C 0.044259 31 C 0.257998 Electronic spatial extent (au): = 17097.8548 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8851 Y= -3.4466 Z= 5.2310 Tot= 7.9439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0088 YY= -188.7687 ZZ= -165.2480 XY= -3.9115 XZ= 27.1802 YZ= -5.6657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3336 YY= 12.9065 ZZ= 36.4272 XY= -3.9115 XZ= 27.1802 YZ= -5.6657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -587.3666 YYY= 13.4764 ZZZ= -38.3268 XYY= 9.1821 XXY= -143.2716 XXZ= 221.9574 XZZ= -27.7769 YZZ= 10.6121 YYZ= -35.5346 XYZ= 25.7628 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25113.1985 YYYY= -2698.5309 ZZZZ= -1962.4365 XXXY= -563.0806 XXXZ= 1697.4247 YYYX= 402.2532 YYYZ= 42.4811 ZZZX= 75.3658 ZZZY= 130.9503 XXYY= -3781.1595 XXZZ= -3366.6436 YYZZ= -786.2618 XXYZ= 86.7104 YYXZ= 72.6872 ZZXY= -5.1283 N-N= 3.121086093688D+03 E-N=-1.044580153925D+04 KE= 1.783988802648D+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 0.001130546 0.000504266 -0.001318177 2 9 -0.000332247 0.000057839 -0.001582984 3 9 -0.002405346 -0.000227112 -0.000654043 4 8 0.001248487 0.001360942 -0.001639138 5 7 -0.002029093 0.000878567 0.000819799 6 7 0.000893522 0.000474826 -0.001885361 7 7 -0.001011768 0.001224277 0.000470550 8 7 -0.000531211 0.001233091 -0.001048563 9 7 0.001368136 0.000457573 -0.000671096 10 6 -0.001207957 -0.000865639 0.001908565 11 6 -0.000505222 -0.000047202 0.000560540 12 6 0.000416662 -0.001265237 0.000789136 13 6 0.000279754 0.000154837 -0.000515822 14 6 -0.000243187 -0.000033314 0.000416128 15 6 -0.001712825 -0.000713374 0.002367303 16 6 0.000372687 -0.000320862 0.001922119 17 6 0.000567768 0.000028703 0.000211306 18 6 0.000222334 -0.000070151 0.000625962 19 6 -0.000818527 0.000024053 -0.000026929 20 6 -0.000986145 0.000074381 -0.000828459 21 6 0.002149416 -0.004113535 0.002371631 22 6 -0.000126909 -0.000222533 0.000141021 23 6 0.003532450 0.000269566 0.001066365 24 6 -0.000720596 -0.000081548 0.000258981 25 6 0.001029742 0.001415891 -0.002826940 26 6 0.000548268 -0.000394958 0.001244630 27 6 0.000457922 0.000141842 -0.000263193 28 6 0.001230682 -0.000046071 0.000800063 29 6 -0.000270886 0.000579588 -0.002118460 30 6 -0.000241414 -0.000094627 0.000169021 31 6 -0.002326435 -0.000714136 0.000942136 32 1 0.000438699 -0.000022148 -0.000506546 33 1 -0.000340823 0.000342947 0.000435029 34 1 0.000247263 0.000328244 -0.000229470 35 1 -0.000108516 -0.000432931 -0.000384498 36 1 0.000130066 -0.000062651 -0.000063467 37 1 -0.000138116 0.000120932 0.000024904 38 1 -0.000527512 -0.000267504 -0.000450196 39 1 -0.000575700 0.000090649 -0.000350696 40 1 0.000096828 -0.000072289 0.000254769 41 1 0.000314023 0.000030350 -0.000218191 42 1 0.000296490 -0.000035243 0.000075805 43 1 -0.000002281 -0.000105098 0.000304321 44 1 0.000073837 0.000111932 -0.000280252 45 1 0.000183372 0.000254239 -0.000336902 46 1 0.000751658 0.000305333 -0.000404087 47 1 -0.000390280 -0.000199530 0.000445798 48 1 -0.000427616 -0.000057174 -0.000022415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004113535 RMS 0.000970486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564077 RMS 0.000602501 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00415 0.00422 0.00773 Eigenvalues --- 0.01125 0.01210 0.01307 0.01460 0.01648 Eigenvalues --- 0.01720 0.01720 0.01735 0.01768 0.01841 Eigenvalues --- 0.02029 0.02119 0.02121 0.02183 0.02191 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02228 Eigenvalues --- 0.02257 0.02262 0.02282 0.02285 0.02291 Eigenvalues --- 0.02306 0.02314 0.02320 0.02333 0.02411 Eigenvalues --- 0.02517 0.02566 0.02597 0.03971 0.04446 Eigenvalues --- 0.04779 0.04956 0.05470 0.05671 0.05790 Eigenvalues --- 0.05804 0.06303 0.06954 0.09226 0.12637 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.16717 0.17065 0.18053 0.21998 0.22000 Eigenvalues --- 0.22378 0.22967 0.23129 0.23506 0.23683 Eigenvalues --- 0.23927 0.24000 0.24618 0.24721 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.28261 0.29749 Eigenvalues --- 0.29798 0.30261 0.32437 0.33614 0.34603 Eigenvalues --- 0.34943 0.34943 0.34972 0.35176 0.35324 Eigenvalues --- 0.35832 0.35927 0.35939 0.35974 0.36013 Eigenvalues --- 0.36044 0.36143 0.36175 0.36327 0.36383 Eigenvalues --- 0.36466 0.39201 0.41291 0.42129 0.42878 Eigenvalues --- 0.43429 0.43709 0.45072 0.45957 0.46064 Eigenvalues --- 0.47298 0.47361 0.47882 0.47966 0.48006 Eigenvalues --- 0.48310 0.48795 0.48831 0.49495 0.52158 Eigenvalues --- 0.53074 0.54054 0.55395 0.57957 0.58847 Eigenvalues --- 0.61832 0.66297 1.28552 RFO step: Lambda=-4.47538351D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05838482 RMS(Int)= 0.00061193 Iteration 2 RMS(Cart)= 0.00123071 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00093 0.00000 -0.00297 -0.00297 3.29698 R2 3.23699 -0.00098 0.00000 -0.00327 -0.00327 3.23372 R3 2.55983 -0.00161 0.00000 -0.00298 -0.00298 2.55685 R4 2.52595 0.00250 0.00000 0.00431 0.00431 2.53026 R5 2.65192 0.00239 0.00000 0.00530 0.00530 2.65722 R6 1.83585 -0.00011 0.00000 -0.00021 -0.00021 1.83564 R7 2.55009 0.00159 0.00000 0.00253 0.00253 2.55262 R8 2.72653 0.00067 0.00000 0.00171 0.00171 2.72825 R9 2.53490 -0.00217 0.00000 -0.00396 -0.00397 2.53094 R10 2.44255 0.00238 0.00000 0.00364 0.00364 2.44619 R11 2.59730 0.00138 0.00000 0.00294 0.00294 2.60024 R12 2.49609 -0.00080 0.00000 -0.00132 -0.00132 2.49477 R13 2.48978 0.00356 0.00000 0.00591 0.00591 2.49569 R14 2.55286 0.00140 0.00000 0.00286 0.00286 2.55572 R15 2.18990 0.00159 0.00000 0.00124 0.00124 2.19114 R16 2.93745 0.00055 0.00000 0.00200 0.00200 2.93945 R17 2.91571 0.00053 0.00000 0.00188 0.00188 2.91759 R18 2.88466 0.00010 0.00000 0.00035 0.00035 2.88501 R19 2.88369 0.00023 0.00000 0.00077 0.00077 2.88446 R20 2.83352 0.00064 0.00000 0.00196 0.00196 2.83548 R21 2.06324 -0.00061 0.00000 -0.00176 -0.00176 2.06148 R22 2.05768 -0.00023 0.00000 -0.00065 -0.00065 2.05703 R23 2.05153 -0.00040 0.00000 -0.00112 -0.00112 2.05040 R24 2.62500 0.00035 0.00000 0.00075 0.00075 2.62576 R25 2.63080 0.00058 0.00000 0.00125 0.00125 2.63205 R26 2.05390 0.00002 0.00000 0.00006 0.00006 2.05396 R27 2.05768 -0.00008 0.00000 -0.00024 -0.00024 2.05744 R28 2.05721 -0.00015 0.00000 -0.00042 -0.00042 2.05679 R29 2.60775 0.00013 0.00000 0.00026 0.00026 2.60800 R30 2.62186 0.00021 0.00000 0.00046 0.00046 2.62232 R31 2.04061 -0.00013 0.00000 -0.00035 -0.00035 2.04026 R32 2.58572 -0.00005 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00016 0.00000 0.00045 0.00045 2.77154 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00013 0.00000 0.00037 0.00037 2.03895 R36 2.61246 0.00011 0.00000 0.00021 0.00021 2.61267 R37 2.04013 0.00011 0.00000 0.00031 0.00031 2.04044 R38 2.03573 -0.00002 0.00000 -0.00006 -0.00006 2.03566 R39 2.03359 0.00024 0.00000 0.00064 0.00064 2.03423 R40 2.64105 0.00102 0.00000 0.00220 0.00220 2.64325 R41 2.64160 0.00136 0.00000 0.00294 0.00294 2.64454 R42 2.03487 0.00027 0.00000 0.00074 0.00074 2.03561 R43 2.61026 -0.00027 0.00000 -0.00053 -0.00053 2.60973 R44 2.04346 -0.00040 0.00000 -0.00112 -0.00112 2.04234 R45 2.61182 -0.00048 0.00000 -0.00100 -0.00100 2.61081 R46 2.04122 -0.00042 0.00000 -0.00117 -0.00117 2.04004 R47 2.64201 0.00106 0.00000 0.00232 0.00232 2.64433 R48 2.04176 -0.00009 0.00000 -0.00024 -0.00024 2.04153 R49 2.64013 0.00071 0.00000 0.00154 0.00154 2.64167 R50 2.04197 -0.00001 0.00000 -0.00003 -0.00003 2.04194 R51 2.69836 -0.00102 0.00000 -0.00246 -0.00246 2.69590 A1 1.55705 0.00100 0.00000 0.00293 0.00293 1.55998 A2 1.86585 0.00007 0.00000 0.00046 0.00046 1.86631 A3 2.09040 0.00024 0.00000 0.00156 0.00156 2.09196 A4 1.91108 0.00052 0.00000 0.00160 0.00159 1.91267 A5 2.27190 -0.00075 0.00000 -0.00237 -0.00238 2.26952 A6 1.95667 -0.00078 0.00000 -0.00181 -0.00181 1.95486 A7 1.78755 0.00150 0.00000 0.00507 0.00507 1.79263 A8 1.78933 0.00111 0.00000 0.00644 0.00644 1.79577 A9 1.87296 0.00055 0.00000 0.00545 0.00545 1.87841 A10 1.89613 0.00010 0.00000 0.00187 0.00186 1.89799 A11 1.92852 -0.00047 0.00000 -0.00407 -0.00406 1.92446 A12 1.91860 -0.00038 0.00000 -0.00143 -0.00144 1.91716 A13 1.90877 -0.00007 0.00000 -0.00153 -0.00153 1.90724 A14 1.93774 0.00027 0.00000 -0.00010 -0.00010 1.93764 A15 1.93643 0.00025 0.00000 0.00368 0.00366 1.94008 A16 1.94420 0.00015 0.00000 0.00451 0.00449 1.94869 A17 1.85362 -0.00007 0.00000 -0.00212 -0.00211 1.85151 A18 1.92088 0.00006 0.00000 0.00306 0.00303 1.92391 A19 1.92053 -0.00038 0.00000 -0.00746 -0.00745 1.91308 A20 1.88643 -0.00004 0.00000 -0.00225 -0.00224 1.88418 A21 1.93059 -0.00012 0.00000 -0.00027 -0.00027 1.93032 A22 1.90440 -0.00035 0.00000 -0.00342 -0.00342 1.90098 A23 1.88404 0.00004 0.00000 -0.00048 -0.00048 1.88356 A24 1.88240 0.00055 0.00000 0.00499 0.00499 1.88739 A25 1.95383 0.00007 0.00000 0.00111 0.00111 1.95494 A26 1.90817 -0.00021 0.00000 -0.00212 -0.00213 1.90603 A27 2.14462 -0.00052 0.00000 -0.00213 -0.00213 2.14249 A28 2.10579 0.00047 0.00000 0.00182 0.00182 2.10761 A29 2.03274 0.00005 0.00000 0.00031 0.00031 2.03306 A30 1.90829 0.00088 0.00000 0.00623 0.00623 1.91452 A31 1.93107 0.00005 0.00000 -0.00004 -0.00005 1.93102 A32 1.92384 -0.00026 0.00000 -0.00202 -0.00202 1.92182 A33 1.90398 -0.00040 0.00000 -0.00171 -0.00171 1.90227 A34 1.89968 -0.00024 0.00000 -0.00080 -0.00080 1.89888 A35 1.89658 -0.00005 0.00000 -0.00173 -0.00173 1.89485 A36 1.98693 -0.00042 0.00000 -0.00107 -0.00108 1.98585 A37 2.11995 -0.00017 0.00000 -0.00094 -0.00095 2.11900 A38 2.17619 0.00060 0.00000 0.00213 0.00212 2.17831 A39 2.07575 -0.00013 0.00000 -0.00055 -0.00055 2.07520 A40 2.04703 0.00014 0.00000 0.00054 0.00054 2.04758 A41 2.16037 -0.00001 0.00000 0.00001 0.00001 2.16038 A42 2.12932 0.00003 0.00000 0.00028 0.00028 2.12960 A43 2.05269 0.00066 0.00000 0.00403 0.00403 2.05672 A44 2.10116 -0.00068 0.00000 -0.00429 -0.00429 2.09687 A45 1.99879 0.00024 0.00000 0.00104 0.00104 1.99983 A46 2.07013 0.00120 0.00000 0.00477 0.00477 2.07490 A47 2.21421 -0.00144 0.00000 -0.00577 -0.00577 2.20843 A48 2.04595 -0.00031 0.00000 -0.00142 -0.00142 2.04453 A49 2.11451 -0.00009 0.00000 -0.00082 -0.00082 2.11369 A50 2.12272 0.00040 0.00000 0.00225 0.00225 2.12497 A51 2.06925 -0.00044 0.00000 -0.00191 -0.00191 2.06734 A52 2.12456 -0.00015 0.00000 -0.00136 -0.00136 2.12319 A53 2.08938 0.00059 0.00000 0.00327 0.00327 2.09266 A54 1.92873 -0.00123 0.00000 -0.00508 -0.00508 1.92365 A55 2.13825 0.00037 0.00000 0.00102 0.00103 2.13928 A56 2.21620 0.00086 0.00000 0.00406 0.00406 2.22026 A57 1.92532 -0.00003 0.00000 -0.00107 -0.00107 1.92425 A58 2.10990 -0.00021 0.00000 -0.00083 -0.00083 2.10907 A59 2.24795 0.00023 0.00000 0.00190 0.00190 2.24985 A60 2.06898 -0.00023 0.00000 -0.00091 -0.00091 2.06807 A61 2.08548 -0.00046 0.00000 -0.00182 -0.00182 2.08365 A62 2.12873 0.00069 0.00000 0.00273 0.00273 2.13146 A63 2.12856 -0.00123 0.00000 -0.00496 -0.00496 2.12360 A64 2.07894 0.00115 0.00000 0.00455 0.00455 2.08349 A65 2.07568 0.00009 0.00000 0.00041 0.00041 2.07609 A66 2.00780 -0.00190 0.00000 -0.00789 -0.00789 1.99990 A67 2.12206 0.00079 0.00000 0.00295 0.00295 2.12501 A68 2.15331 0.00111 0.00000 0.00494 0.00494 2.15825 A69 2.10828 -0.00014 0.00000 -0.00049 -0.00049 2.10779 A70 2.09741 0.00028 0.00000 0.00153 0.00153 2.09894 A71 2.07744 -0.00013 0.00000 -0.00102 -0.00102 2.07642 A72 2.10612 0.00040 0.00000 0.00184 0.00184 2.10796 A73 2.06858 0.00062 0.00000 0.00417 0.00417 2.07275 A74 2.10849 -0.00102 0.00000 -0.00602 -0.00602 2.10247 A75 2.09250 -0.00052 0.00000 -0.00218 -0.00218 2.09032 A76 2.10309 -0.00037 0.00000 -0.00285 -0.00285 2.10023 A77 2.08759 0.00089 0.00000 0.00504 0.00504 2.09263 A78 2.09426 -0.00096 0.00000 -0.00429 -0.00429 2.08997 A79 2.10183 0.00004 0.00000 -0.00060 -0.00060 2.10123 A80 2.08710 0.00092 0.00000 0.00489 0.00489 2.09199 A81 2.08952 0.00115 0.00000 0.00471 0.00471 2.09424 A82 2.09483 -0.00032 0.00000 -0.00136 -0.00136 2.09347 A83 2.09883 -0.00082 0.00000 -0.00335 -0.00335 2.09548 A84 3.14036 0.00005 0.00000 0.00291 0.00291 3.14328 A85 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 D1 0.00518 -0.00005 0.00000 -0.00156 -0.00156 0.00362 D2 -3.12066 -0.00016 0.00000 -0.00979 -0.00978 -3.13044 D3 -0.00464 0.00006 0.00000 0.00286 0.00287 -0.00178 D4 3.13153 0.00005 0.00000 0.00215 0.00215 3.13368 D5 -2.86146 -0.00041 0.00000 -0.02648 -0.02649 -2.88795 D6 -0.78783 -0.00050 0.00000 -0.02414 -0.02413 -0.81196 D7 1.34193 -0.00038 0.00000 -0.02562 -0.02562 1.31631 D8 3.02397 -0.00006 0.00000 -0.00008 -0.00009 3.02388 D9 0.01760 -0.00008 0.00000 -0.00529 -0.00532 0.01228 D10 -1.02320 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0.00023 0.00023 -0.00778 D29 3.13950 0.00001 0.00000 0.00077 0.00077 3.14027 D30 -0.88025 -0.00020 0.00000 -0.05245 -0.05246 -0.93270 D31 1.26625 0.00016 0.00000 -0.04266 -0.04265 1.22359 D32 -2.96697 0.00015 0.00000 -0.04422 -0.04422 -3.01119 D33 -2.93934 -0.00044 0.00000 -0.05704 -0.05704 -2.99638 D34 -0.79284 -0.00007 0.00000 -0.04725 -0.04724 -0.84009 D35 1.25712 -0.00008 0.00000 -0.04881 -0.04881 1.20832 D36 1.21219 -0.00049 0.00000 -0.05500 -0.05501 1.15718 D37 -2.92450 -0.00012 0.00000 -0.04521 -0.04521 -2.96970 D38 -0.87453 -0.00013 0.00000 -0.04677 -0.04677 -0.92130 D39 1.30163 -0.00038 0.00000 -0.01688 -0.01688 1.28475 D40 -0.77978 -0.00022 0.00000 -0.01562 -0.01562 -0.79539 D41 -2.87961 -0.00036 0.00000 -0.01693 -0.01694 -2.89655 D42 -2.93687 0.00013 0.00000 -0.01005 -0.01005 -2.94691 D43 1.26491 0.00029 0.00000 -0.00878 -0.00878 1.25613 D44 -0.83492 0.00015 0.00000 -0.01010 -0.01010 -0.84502 D45 -0.82251 -0.00004 0.00000 -0.01299 -0.01299 -0.83549 D46 -2.90391 0.00012 0.00000 -0.01172 -0.01172 -2.91564 D47 1.27944 -0.00002 0.00000 -0.01304 -0.01304 1.26640 D48 -2.99529 -0.00006 0.00000 -0.03757 -0.03756 -3.03286 D49 0.15525 -0.00007 0.00000 -0.03800 -0.03800 0.11725 D50 1.22993 -0.00041 0.00000 -0.04087 -0.04087 1.18905 D51 -1.90272 -0.00041 0.00000 -0.04130 -0.04131 -1.94402 D52 -0.89020 -0.00006 0.00000 -0.03800 -0.03800 -0.92819 D53 2.26034 -0.00007 0.00000 -0.03843 -0.03843 2.22191 D54 1.12913 0.00021 0.00000 0.00869 0.00869 1.13782 D55 -0.96825 0.00010 0.00000 0.00684 0.00684 -0.96140 D56 -3.06646 0.00030 0.00000 0.01035 0.01035 -3.05611 D57 -1.03077 -0.00020 0.00000 -0.00179 -0.00179 -1.03256 D58 -3.12815 -0.00030 0.00000 -0.00364 -0.00364 -3.13179 D59 1.05683 -0.00010 0.00000 -0.00013 -0.00013 1.05670 D60 -3.10784 0.00005 0.00000 0.00370 0.00370 -3.10414 D61 1.07797 -0.00006 0.00000 0.00186 0.00186 1.07982 D62 -1.02024 0.00014 0.00000 0.00536 0.00536 -1.01488 D63 1.88599 -0.00009 0.00000 0.00266 0.00266 1.88865 D64 -1.23808 -0.00021 0.00000 -0.00645 -0.00646 -1.24454 D65 -2.24182 0.00038 0.00000 0.01270 0.01271 -2.22912 D66 0.91729 0.00026 0.00000 0.00359 0.00359 0.92088 D67 -0.14401 -0.00007 0.00000 0.00405 0.00406 -0.13995 D68 3.01510 -0.00019 0.00000 -0.00506 -0.00506 3.01004 D69 0.01360 -0.00007 0.00000 -0.00287 -0.00287 0.01073 D70 -3.13686 -0.00003 0.00000 -0.00121 -0.00121 -3.13808 D71 -3.13659 -0.00006 0.00000 -0.00244 -0.00244 -3.13904 D72 -0.00387 -0.00002 0.00000 -0.00079 -0.00079 -0.00466 D73 3.13378 0.00003 0.00000 0.00136 0.00137 3.13515 D74 -0.00197 -0.00005 0.00000 -0.00213 -0.00214 -0.00410 D75 0.00058 0.00002 0.00000 0.00097 0.00097 0.00156 D76 -3.13517 -0.00005 0.00000 -0.00252 -0.00253 -3.13770 D77 3.13704 0.00005 0.00000 0.00226 0.00226 3.13930 D78 -0.00075 0.00001 0.00000 0.00067 0.00067 -0.00007 D79 0.00419 0.00002 0.00000 0.00063 0.00063 0.00482 D80 -3.13361 -0.00002 0.00000 -0.00095 -0.00095 -3.13456 D81 0.00212 -0.00002 0.00000 -0.00102 -0.00102 0.00110 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00260 0.00259 3.14031 D84 -0.00542 0.00007 0.00000 0.00311 0.00311 -0.00231 D85 0.00346 -0.00006 0.00000 -0.00369 -0.00369 -0.00022 D86 -3.13216 -0.00005 0.00000 -0.00289 -0.00289 -3.13504 D87 3.13284 0.00001 0.00000 0.00034 0.00033 3.13317 D88 -0.00278 0.00002 0.00000 0.00113 0.00113 -0.00165 D89 -3.01237 -0.00001 0.00000 -0.00109 -0.00109 -3.01346 D90 0.13206 -0.00001 0.00000 -0.00142 -0.00142 0.13064 D91 0.14189 -0.00007 0.00000 -0.00523 -0.00523 0.13665 D92 -2.99688 -0.00008 0.00000 -0.00556 -0.00556 -3.00244 D93 3.14044 0.00003 0.00000 0.00115 0.00114 3.14159 D94 -0.00120 -0.00002 0.00000 -0.00065 -0.00065 -0.00185 D95 -0.00497 0.00006 0.00000 0.00273 0.00273 -0.00224 D96 3.13657 0.00002 0.00000 0.00094 0.00094 3.13751 D97 3.13973 -0.00002 0.00000 -0.00096 -0.00096 3.13877 D98 -0.00181 0.00002 0.00000 0.00085 0.00085 -0.00096 D99 -0.00035 -0.00003 0.00000 -0.00146 -0.00147 -0.00182 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14154 D101 -3.13303 -0.00002 0.00000 -0.00090 -0.00090 -3.13394 D102 0.01935 -0.00006 0.00000 -0.00285 -0.00285 0.01649 D103 0.00573 -0.00001 0.00000 -0.00057 -0.00057 0.00516 D104 -3.12507 -0.00006 0.00000 -0.00252 -0.00252 -3.12759 D105 3.13400 0.00002 0.00000 0.00125 0.00125 3.13525 D106 -0.00453 0.00003 0.00000 0.00140 0.00140 -0.00312 D107 -0.00485 0.00002 0.00000 0.00094 0.00094 -0.00391 D108 3.13981 0.00003 0.00000 0.00110 0.00110 3.14091 D109 -0.00277 -0.00000 0.00000 -0.00019 -0.00019 -0.00295 D110 -3.13949 -0.00002 0.00000 -0.00073 -0.00073 -3.14022 D111 3.12816 0.00004 0.00000 0.00176 0.00176 3.12992 D112 -0.00856 0.00003 0.00000 0.00121 0.00121 -0.00735 D113 0.00101 -0.00001 0.00000 -0.00055 -0.00055 0.00046 D114 -3.13920 0.00000 0.00000 0.00006 0.00006 -3.13914 D115 3.13947 -0.00002 0.00000 -0.00069 -0.00069 3.13878 D116 -0.00074 -0.00000 0.00000 -0.00008 -0.00008 -0.00083 D117 -0.00115 0.00001 0.00000 0.00058 0.00058 -0.00057 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00110 0.00110 3.13671 D120 -0.00400 0.00001 0.00000 0.00041 0.00041 -0.00359 D121 0.00202 -0.00000 0.00000 -0.00021 -0.00021 0.00181 D122 -3.14156 0.00001 0.00000 0.00048 0.00048 -3.14108 D123 -3.14093 -0.00002 0.00000 -0.00082 -0.00082 3.14143 D124 -0.00133 -0.00000 0.00000 -0.00013 -0.00013 -0.00146 Item Value Threshold Converged? Maximum Force 0.003564 0.000002 NO RMS Force 0.000603 0.000001 NO Maximum Displacement 0.256611 0.000006 NO RMS Displacement 0.058361 0.000004 NO Predicted change in Energy=-2.320582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757081 -1.627434 2.617738 2 9 0 -3.579277 -0.899032 1.740996 3 9 0 -6.909413 -0.960507 -1.537679 4 8 0 -0.772326 0.286366 -1.211006 5 7 0 -2.149884 1.995079 0.797833 6 7 0 1.548705 -1.055959 0.253903 7 7 0 -1.914778 2.734486 -0.307895 8 7 0 -3.746732 3.481399 0.761537 9 7 0 8.604504 0.880666 -1.756912 10 6 0 -1.497192 -0.194294 -0.106124 11 6 0 -0.877680 -1.560464 0.305373 12 6 0 -1.359539 0.814483 1.054531 13 6 0 -2.962398 -0.398462 -0.483286 14 6 0 -0.811786 -2.515885 -0.883195 15 6 0 0.484692 -1.390658 0.910788 16 6 0 -3.936277 -0.745771 0.444949 17 6 0 -3.385699 -0.250834 -1.801988 18 6 0 2.651097 -0.961119 1.071877 19 6 0 -5.265191 -0.939423 0.126904 20 6 0 -4.709165 -0.437521 -2.175112 21 6 0 -3.250727 2.445499 1.413484 22 6 0 2.407636 -1.237800 2.389483 23 6 0 -5.626776 -0.779048 -1.198980 24 6 0 3.938588 -0.576911 0.483857 25 6 0 -2.899081 3.613937 -0.283919 26 6 0 5.123709 -0.608657 1.226135 27 6 0 3.987145 -0.164570 -0.852564 28 6 0 6.324566 -0.234225 0.656111 29 6 0 5.183089 0.210812 -1.433579 30 6 0 6.360286 0.178899 -0.680356 31 6 0 7.598825 0.565679 -1.273347 32 1 0 -1.536719 -1.972929 1.070602 33 1 0 -0.312238 1.100902 1.132181 34 1 0 -1.685537 0.393553 1.999955 35 1 0 -0.126025 -2.124528 -1.630151 36 1 0 -1.795558 -2.636225 -1.333846 37 1 0 -0.457249 -3.492553 -0.559079 38 1 0 -1.002998 1.224281 -1.314348 39 1 0 -2.646104 0.015198 -2.542181 40 1 0 -5.987047 -1.202442 0.884475 41 1 0 -5.030835 -0.321589 -3.199297 42 1 0 -3.639233 1.993735 2.310919 43 1 0 3.092372 -1.228250 3.220045 44 1 0 -2.999613 4.373072 -1.041524 45 1 0 5.112657 -0.935965 2.256081 46 1 0 3.070747 -0.141853 -1.422753 47 1 0 7.235932 -0.262641 1.235522 48 1 0 5.213042 0.530319 -2.465375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483664 0.000000 3 F 8.745708 4.673681 0.000000 4 O 4.545437 4.242459 6.270984 0.000000 5 N 4.988496 3.362826 6.069862 2.975366 0.000000 6 N 2.557531 5.341560 8.646308 3.055320 4.825375 7 N 5.892750 4.491209 6.333382 2.848526 1.350790 8 N 7.059036 4.491721 5.917726 4.790225 2.181832 9 N 9.327924 12.800282 15.624328 9.411491 11.109703 10 C 3.815109 2.871164 5.650537 1.406140 2.456929 11 C 2.832659 3.130038 6.335503 2.391920 3.808268 12 C 3.589798 2.886972 6.377402 2.399247 1.443726 13 C 4.996122 2.361893 4.123903 2.407276 2.833810 14 C 3.937921 4.142415 6.326816 2.821635 4.996514 15 C 1.744688 4.176935 7.800822 2.982368 4.291499 16 C 5.246517 1.353024 3.580010 3.717267 3.290590 17 C 6.212215 3.606988 3.604173 2.732683 3.651086 18 C 2.533960 6.266509 9.910254 4.299721 5.644787 19 C 6.553271 2.334358 2.339818 4.845451 4.332042 20 C 7.366623 4.101894 2.349666 4.117306 4.615828 21 C 5.839652 3.376550 5.804845 4.206219 1.339314 22 C 1.711212 6.031453 10.114688 5.039719 5.809978 23 C 7.486035 3.584704 1.338956 4.970003 4.875635 24 C 3.972283 7.629053 11.041417 5.080405 6.616887 25 C 7.018483 4.992979 6.211298 4.056514 2.086189 26 C 4.694881 8.723037 12.351458 6.442357 7.737444 27 C 4.961479 8.032231 10.947049 4.794204 6.712006 28 C 6.065138 9.985242 13.434225 7.356835 8.763914 29 C 6.275497 9.385561 12.149545 5.960052 7.869899 30 C 6.748049 10.286875 13.346092 7.153132 8.826468 31 C 8.170664 11.669688 14.590686 8.376042 10.068282 32 H 2.788281 2.403067 6.057555 3.300674 4.024359 33 H 3.285443 3.878652 7.409473 2.523030 2.070817 34 H 3.229926 2.307398 6.452691 3.340017 2.055626 35 H 4.367097 4.979099 6.883157 2.530967 5.192521 36 H 4.811303 3.956531 5.385266 3.098972 5.110634 37 H 3.878844 4.665164 6.999953 3.847663 5.900875 38 H 5.166377 4.525571 6.301501 0.971377 2.524041 39 H 6.395675 4.477971 4.487408 2.314433 3.914314 40 H 6.976251 2.573527 2.603099 5.813855 4.995545 41 H 8.309218 5.181405 2.588097 4.738967 5.444619 42 H 5.703909 2.948984 5.850926 4.851621 2.123110 43 H 2.444526 6.841555 11.078959 6.071587 6.613487 44 H 7.969254 5.989449 6.631725 4.657327 3.124120 45 H 4.424926 8.707261 12.606482 6.938862 7.966304 46 H 4.887286 7.403070 10.014340 3.872650 6.062381 47 H 6.763777 10.845701 14.431509 8.391609 9.663457 48 H 7.095740 9.850963 12.248964 6.120261 8.185764 6 7 8 9 10 6 N 0.000000 7 N 5.165153 0.000000 8 N 6.991921 2.248915 0.000000 9 N 7.588030 10.779221 12.870875 0.000000 10 C 3.185840 2.965273 4.395905 10.291983 0.000000 11 C 2.478813 4.460747 5.818929 10.006195 1.555489 12 C 3.549287 2.418865 3.591236 10.353296 1.543923 13 C 4.617986 3.308116 4.149468 11.706900 1.526683 14 C 2.999382 5.395735 6.876516 10.048207 2.542323 15 C 1.294467 4.925390 6.454779 8.843465 2.528490 16 C 5.497066 4.094560 4.243244 12.836069 2.560652 17 C 5.405853 3.648021 4.542198 12.043558 2.538820 18 C 1.375989 6.033945 7.795159 6.843777 4.379956 19 C 6.816075 4.991185 4.717218 14.114883 3.848029 20 C 6.741180 4.621334 4.990804 13.385301 3.828399 21 C 6.053047 2.198049 1.320661 12.371202 3.514626 22 C 2.309011 6.460509 7.924475 7.751236 4.750226 23 C 7.326327 5.188244 5.052683 14.338594 4.311581 24 C 2.448246 6.771567 8.695466 5.377393 5.481075 25 C 6.471474 1.320174 1.352427 11.915240 4.061961 26 C 3.731752 7.941672 9.779015 4.820019 6.766310 27 C 2.822204 6.598022 8.701222 4.819789 5.534981 28 C 4.862702 8.810752 10.735363 3.501968 7.858912 29 C 4.202506 7.616812 9.759968 3.501332 6.822933 30 C 5.054605 8.668705 10.730209 2.586110 7.887267 31 C 6.447183 9.805329 11.889653 1.159501 9.202038 32 H 3.320793 4.919649 5.893164 10.907898 2.133023 33 H 2.981028 2.703803 4.195223 9.375695 2.148267 34 H 3.950962 3.295253 3.913694 10.965230 2.194676 35 H 2.737922 5.343970 7.089154 9.234143 2.815770 36 H 4.025206 5.469125 6.754482 10.986756 2.749427 37 H 3.259107 6.400274 7.823090 10.132878 3.487859 38 H 3.764318 2.031012 4.114846 9.623827 1.927794 39 H 5.153822 3.594635 4.913297 11.311139 2.701529 40 H 7.563507 5.788309 5.193505 14.974299 4.707063 41 H 7.466876 5.235419 5.639135 13.764025 4.697931 42 H 6.359768 3.221901 2.150648 12.949721 3.901014 43 H 3.348222 7.295285 8.660162 7.720182 5.761646 44 H 7.199979 2.097627 2.145762 12.139366 4.898272 45 H 4.089605 8.332528 10.011770 5.621143 7.058342 46 H 2.442003 5.862738 8.023534 5.637347 4.754191 47 H 5.825588 9.751943 11.612984 3.483504 8.835844 48 H 4.830954 7.766524 9.969924 3.482338 7.149712 11 12 13 14 15 11 C 0.000000 12 C 2.536493 0.000000 13 C 2.513619 2.530864 0.000000 14 C 1.526390 3.891808 3.044427 0.000000 15 C 1.500473 2.878281 3.848419 2.483016 0.000000 16 C 3.168315 3.073363 1.389491 3.828800 4.491976 17 C 3.527926 3.660590 1.392821 3.549600 4.861921 18 C 3.660465 4.386144 5.852046 4.269797 2.214444 19 C 4.434839 4.380730 2.442914 4.830978 5.820588 20 C 4.700434 4.818517 2.432076 4.601978 6.116159 21 C 4.786126 2.523025 3.430595 5.986526 5.377933 22 C 3.903963 4.492836 6.147728 4.765355 2.430559 23 C 5.042579 5.082024 2.784955 5.128397 6.494246 24 C 4.918909 5.507430 6.970711 5.309850 3.574052 25 C 5.586390 3.463897 4.017848 6.503126 6.158183 26 C 6.145763 6.639825 8.267492 6.581557 4.715024 27 C 5.191903 5.760432 6.963276 5.344096 4.108513 28 C 7.331730 7.765564 9.358039 7.648722 5.958718 29 C 6.549373 7.025745 8.223334 6.608807 5.489599 30 C 7.509007 7.937852 9.342624 7.664308 6.286323 31 C 8.880539 9.259222 10.634528 8.965860 7.694712 32 H 1.090888 2.793084 2.631744 2.153521 2.109664 33 H 2.843625 1.088533 3.446908 4.170424 2.625260 34 H 2.709690 1.085027 2.902438 4.188176 3.013236 35 H 2.151606 4.167356 3.512779 1.086909 2.714390 36 H 2.164902 4.219223 2.663184 1.088750 3.433564 37 H 2.158010 4.687049 3.981823 1.088407 2.732348 38 H 3.223973 2.430358 2.676416 3.769787 3.741973 39 H 3.703862 3.902620 2.123724 3.538832 4.868399 40 H 5.154530 5.050816 3.415503 5.624333 6.474529 41 H 5.573709 5.732725 3.414830 5.289578 6.961089 42 H 4.927547 2.857649 3.740093 6.207535 5.515546 43 H 4.936293 5.355532 7.145869 5.808359 3.486981 44 H 6.443879 4.443742 4.804221 7.229756 7.012310 45 H 6.330828 6.811542 8.543977 6.888412 4.840931 46 H 4.537504 5.165166 6.111242 4.582707 3.700352 47 H 8.269232 8.664587 10.343049 8.621591 6.852525 48 H 7.010372 7.461186 8.463399 6.934061 6.119307 16 17 18 19 20 16 C 0.000000 17 C 2.365760 0.000000 18 C 6.620642 6.723579 0.000000 19 C 1.380097 2.779796 7.972519 0.000000 20 C 2.749017 1.387673 8.061671 2.420815 0.000000 21 C 3.404738 4.198533 6.822996 4.143796 4.828754 22 C 6.653460 7.218397 1.368178 8.005034 8.492634 23 C 2.358262 2.380137 8.585635 1.383630 1.382564 24 C 7.876771 7.679621 1.466634 9.217829 9.048379 25 C 4.540273 4.180644 7.319413 5.147848 4.823622 26 C 9.094635 9.039225 2.502366 10.452127 10.405920 27 C 8.049966 7.434223 2.474468 9.336245 8.800536 28 C 10.275756 10.016575 3.767706 11.623245 11.392996 29 C 9.359848 8.589120 3.749896 10.626604 9.941172 30 C 10.399064 9.819723 4.257705 11.707008 11.186913 31 C 11.735886 11.027508 5.684295 13.027239 12.381688 32 H 2.766810 3.825717 4.308313 3.982487 4.791299 33 H 4.125063 4.459002 3.610668 5.450253 5.712959 34 H 2.963432 4.214327 4.637117 4.254300 5.221512 35 H 4.552475 3.763739 4.045600 5.559023 4.914076 36 H 3.364610 2.904788 5.325995 4.129319 3.745815 37 H 4.544944 4.541958 4.327816 5.486834 5.479377 38 H 3.947195 2.844472 4.880825 4.992505 4.151888 39 H 3.341641 1.079657 6.486521 3.859395 2.143808 40 H 2.146484 3.858711 8.643546 1.078967 3.402817 41 H 3.828645 2.159619 8.812719 3.391203 1.079754 42 H 3.327908 4.692374 7.059366 4.002134 5.213467 43 H 7.572044 8.254790 2.209232 8.916266 9.518243 44 H 5.411976 4.701900 8.052986 5.892425 5.229665 45 H 9.230361 9.442424 2.731711 10.594013 10.786662 46 H 7.276771 6.468492 2.659038 8.516185 7.821795 47 H 11.210560 11.047427 4.640621 12.568418 12.423700 48 H 9.685475 8.659598 4.615204 10.893733 9.973523 21 22 23 24 25 21 C 0.000000 22 C 6.821755 0.000000 23 C 4.782078 8.811317 0.000000 24 C 7.854007 2.532192 9.714370 0.000000 25 C 2.090474 7.671224 5.251283 8.056451 0.000000 26 C 8.915950 3.020969 11.021939 1.398748 9.191068 27 C 8.020862 3.762651 9.639765 1.399430 7.875315 28 C 9.972000 4.399327 12.106724 2.416609 10.038310 29 C 9.177628 4.941399 10.857626 2.417820 8.844459 30 C 10.094217 5.201384 12.036457 2.791284 9.883953 31 C 11.334266 6.604340 13.293997 4.217893 10.976196 32 H 4.751621 4.223482 4.827518 5.680855 5.907947 33 H 3.243731 3.801060 6.100233 4.615723 3.874589 34 H 2.646555 4.423473 5.209755 5.905178 4.130332 35 H 6.317644 4.833548 5.679303 4.835827 6.513997 36 H 5.957286 5.786676 4.259756 6.358085 6.433089 37 H 6.852371 4.688869 5.873380 5.376994 7.519339 38 H 3.739615 5.604697 5.040432 5.558516 3.219840 39 H 4.681796 7.171583 3.364434 7.270878 4.256133 40 H 4.590726 8.528599 2.156350 9.953392 5.839365 41 H 5.665978 9.349052 2.136746 9.699555 5.341551 42 H 1.077227 6.856648 4.894695 8.207908 3.147391 43 H 7.549504 1.076470 9.785352 2.937183 8.462981 44 H 3.131399 8.514226 5.785422 8.658391 1.077198 45 H 9.060378 2.725076 11.282619 2.155953 9.557256 46 H 7.395922 4.021687 8.723703 2.139530 7.144350 47 H 10.832161 5.059150 13.101249 3.396504 10.956963 48 H 9.505202 5.879303 10.991809 3.398259 8.948407 26 27 28 29 30 26 C 0.000000 27 C 2.410390 0.000000 28 C 1.381008 2.782892 0.000000 29 C 2.783727 1.381584 2.422361 0.000000 30 C 2.405010 2.404044 1.399318 1.397911 0.000000 31 C 3.708460 3.708714 2.446710 2.446913 1.426610 32 H 6.800495 6.122238 8.061928 7.496364 8.370120 33 H 5.699205 4.901564 6.786485 6.129764 6.975526 34 H 6.925970 6.373985 8.146273 7.681183 8.483243 35 H 6.165707 4.622147 7.100025 5.803374 6.948390 36 H 7.651196 6.307168 8.698618 7.537711 8.652732 37 H 6.530768 5.560058 7.621443 6.803902 7.744227 38 H 6.881152 5.200354 7.726781 6.269690 7.464096 39 H 8.657909 6.847417 9.527025 7.909711 9.198275 40 H 11.131856 10.177377 12.351737 11.495330 12.522517 41 H 11.080687 9.319645 11.992370 10.379088 11.677038 42 H 9.205344 8.533906 10.343089 9.748511 10.593949 43 H 2.913057 4.303275 4.243691 5.300775 5.279437 44 H 9.795318 8.333108 10.538001 9.188837 10.263003 45 H 1.080759 3.394922 2.126280 3.864408 3.379668 46 H 3.383662 1.079545 3.862324 2.141607 3.387493 47 H 2.140397 3.863203 1.080330 3.400356 2.152278 48 H 3.864258 2.141694 3.400542 1.080548 2.150804 31 32 33 34 35 31 C 0.000000 32 H 9.767128 0.000000 33 H 8.286009 3.309318 0.000000 34 H 9.845990 2.546779 1.771814 0.000000 35 H 8.187664 3.050755 4.250712 4.685134 0.000000 36 H 9.925235 2.507654 4.716741 4.506205 1.771150 37 H 9.048743 2.475959 4.897063 4.812397 1.768728 38 H 8.627097 4.024300 2.545167 3.484332 3.476109 39 H 10.337870 4.270314 4.486270 4.657986 3.429434 40 H 13.869332 4.520367 6.129454 4.721703 6.444003 41 H 12.806438 5.759151 6.561276 6.223718 5.456187 42 H 11.881930 4.657615 3.640807 2.544447 6.695876 43 H 6.611873 5.157823 4.623364 5.191077 5.889465 44 H 11.263963 6.846376 4.759629 5.178219 7.129010 45 H 4.570867 6.833363 5.902665 6.931714 6.630178 46 H 4.585458 5.549630 4.417773 5.884201 3.767408 47 H 2.666877 8.939333 7.671036 8.978171 8.116471 48 H 2.667235 8.020515 6.617907 8.218775 6.020918 36 37 38 39 40 36 H 0.000000 37 H 1.767663 0.000000 38 H 3.941071 4.807993 0.000000 39 H 3.035382 4.585640 2.381020 0.000000 40 H 4.954317 6.156877 5.963602 4.938271 0.000000 41 H 4.393685 6.159826 4.708102 2.496431 4.285725 42 H 6.174138 6.961413 4.548006 5.334182 4.214560 43 H 6.827311 5.657620 6.583895 8.226756 9.375042 44 H 7.117966 8.280363 3.738420 4.622554 6.612154 45 H 7.968807 6.744265 7.403773 9.172044 11.187302 46 H 5.469069 4.941647 4.298078 5.827535 9.407007 47 H 9.685213 8.534515 8.751727 10.583140 13.260981 48 H 7.773535 7.208999 6.359686 7.876385 11.818035 41 42 43 44 45 41 H 0.000000 42 H 6.136755 0.000000 43 H 10.393098 7.518125 0.000000 44 H 5.551728 4.160437 9.308494 0.000000 45 H 11.533821 9.229395 2.257478 10.240556 0.000000 46 H 8.296026 7.970250 4.768259 7.574902 4.281802 47 H 13.043951 11.158715 4.694658 11.464778 2.450143 48 H 10.305407 10.164515 6.317737 9.178333 4.944917 46 47 48 46 H 0.000000 47 H 4.942649 0.000000 48 H 2.475542 4.291562 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855216 0.0627145 0.0605845 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7608772533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7210821075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.007570 -0.005114 -0.009008 Rot= 1.000000 0.000659 0.000137 -0.000404 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1292 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 1453 486. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55897270 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000073106 0.000029352 -0.000469597 2 9 0.000032988 0.000257132 -0.000606041 3 9 -0.000814339 -0.000136278 -0.000208012 4 8 0.000763545 -0.000619227 0.000236664 5 7 -0.000181967 0.001056925 -0.000534648 6 7 0.000795572 0.000310967 -0.000541046 7 7 0.000530816 -0.000662156 -0.000605800 8 7 -0.001237109 0.001191455 0.000323689 9 7 0.000163233 0.000024255 -0.000007952 10 6 -0.000414064 -0.000685996 0.000449911 11 6 -0.000197656 0.000558723 -0.000199017 12 6 0.000622412 -0.000579750 -0.000489027 13 6 -0.000111402 0.000292732 -0.000306112 14 6 0.000130785 0.000266096 0.000202140 15 6 -0.000430408 0.000204499 0.000774163 16 6 0.000407071 -0.000125145 0.000968999 17 6 0.000253675 0.000421728 0.000487722 18 6 -0.000214589 -0.000252018 -0.000448745 19 6 -0.000499303 -0.000065376 -0.000265636 20 6 -0.000594168 -0.000031535 -0.000083327 21 6 0.000561379 -0.000341094 -0.001314798 22 6 -0.000236648 0.000029851 0.000251878 23 6 0.001331323 0.000249711 0.000394618 24 6 -0.000349323 0.000063195 -0.000284748 25 6 -0.000016020 -0.001297981 0.001710134 26 6 -0.000097990 -0.000023596 0.000057088 27 6 -0.000110204 -0.000318474 0.000819190 28 6 0.000235146 0.000120561 -0.000284274 29 6 0.000282381 0.000146478 -0.000299231 30 6 -0.000020162 -0.000102312 0.000372312 31 6 -0.000152646 0.000010494 -0.000141423 32 1 0.000052555 0.000065658 -0.000223979 33 1 -0.000013072 0.000008805 0.000098563 34 1 -0.000374897 -0.000208897 0.000243532 35 1 0.000072045 -0.000008152 -0.000288604 36 1 0.000126666 -0.000009507 0.000063902 37 1 0.000116113 -0.000006365 -0.000044477 38 1 0.000002992 0.000148267 0.000272414 39 1 -0.000264304 -0.000271993 -0.000217955 40 1 0.000079894 -0.000024159 -0.000003718 41 1 0.000126063 0.000008032 0.000052099 42 1 -0.000117278 0.000388241 0.000022372 43 1 -0.000157108 0.000019133 0.000024807 44 1 -0.000025996 -0.000115318 0.000149402 45 1 0.000027904 0.000042233 -0.000073723 46 1 -0.000069926 0.000018337 -0.000117681 47 1 -0.000060543 -0.000007506 -0.000027318 48 1 -0.000026541 -0.000040026 0.000111290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710134 RMS 0.000428329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001469630 RMS 0.000316460 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.56D-04 DEPred=-2.32D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7432D-01 Trust test= 6.72D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00272 0.00415 0.00438 0.00781 Eigenvalues --- 0.01134 0.01206 0.01295 0.01457 0.01648 Eigenvalues --- 0.01720 0.01723 0.01741 0.01783 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02236 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03892 0.04448 Eigenvalues --- 0.04808 0.04951 0.05451 0.05665 0.05757 Eigenvalues --- 0.05825 0.06412 0.07011 0.09206 0.12614 Eigenvalues --- 0.14865 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16749 Eigenvalues --- 0.16821 0.17429 0.18127 0.21593 0.22011 Eigenvalues --- 0.22380 0.22507 0.23275 0.23635 0.23797 Eigenvalues --- 0.23869 0.24141 0.24551 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26638 0.28017 0.29679 0.29767 Eigenvalues --- 0.30054 0.30236 0.32676 0.33344 0.34557 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35444 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36217 0.36329 0.36421 Eigenvalues --- 0.36495 0.39071 0.41296 0.42129 0.42885 Eigenvalues --- 0.43395 0.43696 0.44944 0.45985 0.46243 Eigenvalues --- 0.47309 0.47389 0.47745 0.47980 0.48062 Eigenvalues --- 0.48326 0.48816 0.48895 0.49659 0.52250 Eigenvalues --- 0.53081 0.53503 0.55666 0.56860 0.59647 Eigenvalues --- 0.61733 0.65783 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.40781051D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65545 0.34455 Iteration 1 RMS(Cart)= 0.03896354 RMS(Int)= 0.00019674 Iteration 2 RMS(Cart)= 0.00046807 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29698 -0.00052 0.00102 -0.00302 -0.00200 3.29498 R2 3.23372 -0.00037 0.00113 -0.00280 -0.00167 3.23205 R3 2.55685 -0.00060 0.00103 -0.00262 -0.00159 2.55526 R4 2.53026 0.00085 -0.00149 0.00368 0.00219 2.53245 R5 2.65722 -0.00016 -0.00183 0.00288 0.00105 2.65827 R6 1.83564 0.00011 0.00007 0.00003 0.00011 1.83574 R7 2.55262 -0.00090 -0.00087 0.00029 -0.00059 2.55203 R8 2.72825 0.00050 -0.00059 0.00199 0.00140 2.72965 R9 2.53094 0.00012 0.00137 -0.00218 -0.00081 2.53013 R10 2.44619 0.00060 -0.00125 0.00285 0.00159 2.44778 R11 2.60024 -0.00035 -0.00101 0.00124 0.00022 2.60047 R12 2.49477 0.00029 0.00046 -0.00044 0.00001 2.49478 R13 2.49569 -0.00024 -0.00204 0.00322 0.00118 2.49687 R14 2.55572 -0.00035 -0.00099 0.00119 0.00021 2.55592 R15 2.19114 0.00015 -0.00043 0.00082 0.00040 2.19154 R16 2.93945 -0.00120 -0.00069 -0.00213 -0.00282 2.93663 R17 2.91759 -0.00071 -0.00065 -0.00077 -0.00142 2.91617 R18 2.88501 -0.00008 -0.00012 0.00001 -0.00011 2.88490 R19 2.88446 -0.00009 -0.00027 0.00023 -0.00003 2.88443 R20 2.83548 -0.00039 -0.00068 0.00026 -0.00042 2.83506 R21 2.06148 -0.00021 0.00061 -0.00151 -0.00090 2.06058 R22 2.05703 -0.00000 0.00022 -0.00039 -0.00017 2.05686 R23 2.05040 0.00040 0.00039 0.00020 0.00058 2.05099 R24 2.62576 -0.00004 -0.00026 0.00040 0.00014 2.62590 R25 2.63205 -0.00011 -0.00043 0.00058 0.00015 2.63220 R26 2.05396 0.00024 -0.00002 0.00054 0.00053 2.05449 R27 2.05744 -0.00014 0.00008 -0.00045 -0.00036 2.05707 R28 2.05679 0.00003 0.00014 -0.00018 -0.00003 2.05676 R29 2.60800 0.00015 -0.00009 0.00039 0.00030 2.60830 R30 2.62232 0.00023 -0.00016 0.00064 0.00048 2.62281 R31 2.04026 -0.00010 0.00012 -0.00042 -0.00029 2.03996 R32 2.58548 0.00027 0.00008 0.00024 0.00032 2.58581 R33 2.77154 -0.00024 -0.00016 -0.00023 -0.00039 2.77115 R34 2.61468 -0.00027 -0.00003 -0.00037 -0.00040 2.61428 R35 2.03895 -0.00005 -0.00013 0.00011 -0.00001 2.03894 R36 2.61267 -0.00019 -0.00007 -0.00017 -0.00025 2.61242 R37 2.04044 -0.00009 -0.00011 0.00000 -0.00010 2.04034 R38 2.03566 -0.00011 0.00002 -0.00026 -0.00024 2.03542 R39 2.03423 -0.00008 -0.00022 0.00022 -0.00000 2.03423 R40 2.64325 0.00009 -0.00076 0.00145 0.00069 2.64394 R41 2.64454 -0.00054 -0.00101 0.00084 -0.00017 2.64437 R42 2.03561 -0.00018 -0.00025 0.00007 -0.00019 2.03542 R43 2.60973 0.00023 0.00018 0.00005 0.00023 2.60996 R44 2.04234 -0.00008 0.00038 -0.00084 -0.00045 2.04189 R45 2.61081 0.00028 0.00034 -0.00016 0.00018 2.61100 R46 2.04004 0.00012 0.00040 -0.00044 -0.00004 2.04001 R47 2.64433 -0.00025 -0.00080 0.00098 0.00018 2.64450 R48 2.04153 -0.00006 0.00008 -0.00028 -0.00019 2.04133 R49 2.64167 -0.00005 -0.00053 0.00083 0.00030 2.64197 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00026 2.04168 R51 2.69590 0.00008 0.00085 -0.00132 -0.00047 2.69543 A1 1.55998 -0.00004 -0.00101 0.00153 0.00052 1.56050 A2 1.86631 -0.00037 -0.00016 -0.00147 -0.00163 1.86468 A3 2.09196 0.00002 -0.00054 0.00086 0.00032 2.09228 A4 1.91267 0.00010 -0.00055 0.00100 0.00045 1.91312 A5 2.26952 -0.00014 0.00082 -0.00196 -0.00114 2.26838 A6 1.95486 -0.00045 0.00062 -0.00230 -0.00167 1.95318 A7 1.79263 -0.00092 -0.00175 0.00005 -0.00170 1.79092 A8 1.79577 -0.00147 -0.00222 -0.00089 -0.00311 1.79266 A9 1.87841 -0.00076 -0.00188 -0.00006 -0.00195 1.87646 A10 1.89799 0.00014 -0.00064 0.00041 -0.00023 1.89776 A11 1.92446 0.00075 0.00140 0.00359 0.00499 1.92945 A12 1.91716 0.00035 0.00050 -0.00122 -0.00072 1.91644 A13 1.90724 0.00059 0.00053 0.00265 0.00317 1.91042 A14 1.93764 -0.00105 0.00004 -0.00524 -0.00520 1.93244 A15 1.94008 0.00028 -0.00126 0.00312 0.00187 1.94196 A16 1.94869 -0.00027 -0.00155 0.00067 -0.00087 1.94782 A17 1.85151 -0.00005 0.00073 -0.00119 -0.00046 1.85105 A18 1.92391 -0.00009 -0.00105 0.00099 -0.00004 1.92387 A19 1.91308 0.00006 0.00257 -0.00249 0.00008 1.91316 A20 1.88418 0.00007 0.00077 -0.00142 -0.00065 1.88353 A21 1.93032 -0.00064 0.00009 -0.00278 -0.00268 1.92764 A22 1.90098 0.00026 0.00118 -0.00040 0.00079 1.90176 A23 1.88356 0.00010 0.00017 -0.00142 -0.00125 1.88230 A24 1.88739 0.00019 -0.00172 0.00436 0.00264 1.89002 A25 1.95494 0.00013 -0.00038 0.00029 -0.00009 1.95485 A26 1.90603 -0.00003 0.00074 -0.00009 0.00065 1.90668 A27 2.14249 -0.00138 0.00074 -0.00545 -0.00473 2.13776 A28 2.10761 0.00130 -0.00063 0.00500 0.00437 2.11198 A29 2.03306 0.00008 -0.00011 0.00050 0.00038 2.03344 A30 1.91452 0.00022 -0.00215 0.00476 0.00262 1.91713 A31 1.93102 -0.00003 0.00002 -0.00017 -0.00015 1.93087 A32 1.92182 0.00001 0.00070 -0.00116 -0.00046 1.92135 A33 1.90227 -0.00010 0.00059 -0.00150 -0.00091 1.90136 A34 1.89888 -0.00011 0.00028 -0.00099 -0.00071 1.89817 A35 1.89485 0.00001 0.00060 -0.00103 -0.00043 1.89441 A36 1.98585 0.00030 0.00037 0.00035 0.00072 1.98657 A37 2.11900 -0.00043 0.00033 -0.00191 -0.00158 2.11742 A38 2.17831 0.00013 -0.00073 0.00162 0.00089 2.17920 A39 2.07520 -0.00031 0.00019 -0.00129 -0.00110 2.07411 A40 2.04758 0.00028 -0.00019 0.00114 0.00095 2.04853 A41 2.16038 0.00003 -0.00000 0.00013 0.00013 2.16051 A42 2.12960 -0.00016 -0.00010 -0.00032 -0.00041 2.12919 A43 2.05672 0.00043 -0.00139 0.00429 0.00290 2.05962 A44 2.09687 -0.00027 0.00148 -0.00398 -0.00250 2.09437 A45 1.99983 0.00014 -0.00036 0.00101 0.00065 2.00048 A46 2.07490 -0.00019 -0.00164 0.00226 0.00062 2.07552 A47 2.20843 0.00006 0.00199 -0.00326 -0.00127 2.20716 A48 2.04453 -0.00015 0.00049 -0.00138 -0.00089 2.04363 A49 2.11369 0.00002 0.00028 -0.00048 -0.00020 2.11349 A50 2.12497 0.00013 -0.00078 0.00187 0.00109 2.12606 A51 2.06734 -0.00000 0.00066 -0.00114 -0.00048 2.06685 A52 2.12319 -0.00011 0.00047 -0.00132 -0.00085 2.12234 A53 2.09266 0.00011 -0.00113 0.00246 0.00134 2.09399 A54 1.92365 0.00083 0.00175 -0.00030 0.00145 1.92509 A55 2.13928 -0.00006 -0.00035 0.00093 0.00057 2.13985 A56 2.22026 -0.00077 -0.00140 -0.00063 -0.00204 2.21822 A57 1.92425 0.00005 0.00037 -0.00060 -0.00023 1.92402 A58 2.10907 -0.00015 0.00029 -0.00112 -0.00084 2.10823 A59 2.24985 0.00011 -0.00065 0.00174 0.00108 2.25093 A60 2.06807 -0.00011 0.00031 -0.00088 -0.00056 2.06751 A61 2.08365 -0.00009 0.00063 -0.00134 -0.00072 2.08294 A62 2.13146 0.00020 -0.00094 0.00222 0.00128 2.13274 A63 2.12360 0.00025 0.00171 -0.00218 -0.00047 2.12313 A64 2.08349 -0.00014 -0.00157 0.00229 0.00073 2.08422 A65 2.07609 -0.00011 -0.00014 -0.00011 -0.00026 2.07584 A66 1.99990 0.00146 0.00272 0.00009 0.00281 2.00271 A67 2.12501 -0.00068 -0.00102 -0.00042 -0.00144 2.12357 A68 2.15825 -0.00077 -0.00170 0.00034 -0.00136 2.15689 A69 2.10779 0.00005 0.00017 -0.00011 0.00006 2.10785 A70 2.09894 0.00000 -0.00053 0.00095 0.00043 2.09937 A71 2.07642 -0.00006 0.00035 -0.00084 -0.00049 2.07593 A72 2.10796 0.00013 -0.00064 0.00147 0.00084 2.10880 A73 2.07275 0.00000 -0.00144 0.00260 0.00116 2.07391 A74 2.10247 -0.00013 0.00207 -0.00407 -0.00200 2.10047 A75 2.09032 -0.00001 0.00075 -0.00130 -0.00055 2.08977 A76 2.10023 -0.00001 0.00098 -0.00177 -0.00079 2.09945 A77 2.09263 0.00002 -0.00174 0.00307 0.00133 2.09396 A78 2.08997 -0.00001 0.00148 -0.00261 -0.00113 2.08883 A79 2.10123 -0.00002 0.00021 -0.00044 -0.00023 2.10099 A80 2.09199 0.00003 -0.00169 0.00305 0.00137 2.09336 A81 2.09424 -0.00005 -0.00162 0.00266 0.00104 2.09527 A82 2.09347 0.00012 0.00047 -0.00046 0.00001 2.09348 A83 2.09548 -0.00007 0.00116 -0.00221 -0.00105 2.09443 A84 3.14328 -0.00015 -0.00100 -0.00483 -0.00583 3.13744 A85 3.14130 0.00002 -0.00004 0.00083 0.00079 3.14209 D1 0.00362 0.00006 0.00054 0.00208 0.00262 0.00624 D2 -3.13044 -0.00001 0.00337 -0.00653 -0.00316 -3.13360 D3 -0.00178 -0.00012 -0.00099 -0.00300 -0.00399 -0.00577 D4 3.13368 -0.00002 -0.00074 0.00009 -0.00065 3.13302 D5 -2.88795 0.00033 0.00913 -0.00758 0.00155 -2.88641 D6 -0.81196 0.00039 0.00832 -0.00884 -0.00053 -0.81249 D7 1.31631 -0.00036 0.00883 -0.01280 -0.00397 1.31234 D8 3.02388 0.00004 0.00003 0.00143 0.00147 3.02534 D9 0.01228 0.00016 0.00183 0.00233 0.00416 0.01645 D10 -1.03080 0.00010 0.00262 0.00353 0.00615 -1.02466 D11 1.04111 0.00011 0.00130 0.00696 0.00825 1.04936 D12 3.10839 0.00028 0.00293 0.00583 0.00876 3.11714 D13 1.95059 -0.00002 0.00025 0.00275 0.00300 1.95359 D14 -2.26068 -0.00000 -0.00108 0.00618 0.00510 -2.25558 D15 -0.19340 0.00016 0.00055 0.00506 0.00561 -0.18779 D16 -0.01821 -0.00021 -0.00209 -0.00314 -0.00523 -0.02344 D17 3.12263 0.00004 -0.00239 0.00483 0.00245 3.12508 D18 -3.01244 -0.00010 0.00011 -0.00245 -0.00234 -3.01478 D19 0.12840 0.00015 -0.00019 0.00553 0.00534 0.13374 D20 -0.00437 0.00002 0.00007 -0.00051 -0.00044 -0.00480 D21 3.12939 0.00009 -0.00286 0.00842 0.00557 3.13496 D22 0.00299 -0.00012 -0.00088 -0.00192 -0.00280 0.00019 D23 -3.13108 -0.00009 0.00036 -0.00287 -0.00250 -3.13358 D24 -0.00270 -0.00007 -0.00110 -0.00079 -0.00189 -0.00459 D25 3.13258 -0.00005 -0.00092 0.00006 -0.00086 3.13171 D26 0.01533 0.00014 0.00128 0.00244 0.00373 0.01905 D27 -3.12547 -0.00013 0.00160 -0.00600 -0.00438 -3.12986 D28 -0.00778 -0.00004 -0.00008 -0.00100 -0.00107 -0.00886 D29 3.14027 -0.00007 -0.00027 -0.00186 -0.00213 3.13814 D30 -0.93270 -0.00006 0.01807 0.00626 0.02434 -0.90837 D31 1.22359 -0.00017 0.01470 0.01033 0.02502 1.24862 D32 -3.01119 -0.00026 0.01523 0.00826 0.02350 -2.98769 D33 -2.99638 0.00002 0.01965 0.00648 0.02614 -2.97025 D34 -0.84009 -0.00008 0.01628 0.01055 0.02682 -0.81327 D35 1.20832 -0.00017 0.01682 0.00848 0.02530 1.23362 D36 1.15718 0.00072 0.01895 0.01204 0.03100 1.18818 D37 -2.96970 0.00062 0.01558 0.01611 0.03168 -2.93802 D38 -0.92130 0.00053 0.01611 0.01404 0.03016 -0.89114 D39 1.28475 0.00046 0.00582 0.00288 0.00870 1.29345 D40 -0.79539 0.00040 0.00538 0.00232 0.00770 -0.78769 D41 -2.89655 0.00022 0.00584 -0.00063 0.00520 -2.89134 D42 -2.94691 -0.00018 0.00346 0.00235 0.00581 -2.94110 D43 1.25613 -0.00025 0.00303 0.00179 0.00481 1.26094 D44 -0.84502 -0.00042 0.00348 -0.00116 0.00231 -0.84271 D45 -0.83549 0.00011 0.00447 0.00146 0.00593 -0.82956 D46 -2.91564 0.00004 0.00404 0.00089 0.00493 -2.91070 D47 1.26640 -0.00013 0.00449 -0.00206 0.00244 1.26883 D48 -3.03286 0.00008 0.01294 -0.00884 0.00411 -3.02875 D49 0.11725 -0.00004 0.01309 -0.01533 -0.00223 0.11502 D50 1.18905 0.00021 0.01408 -0.01251 0.00157 1.19062 D51 -1.94402 0.00009 0.01423 -0.01900 -0.00477 -1.94880 D52 -0.92819 0.00006 0.01309 -0.00938 0.00371 -0.92449 D53 2.22191 -0.00006 0.01324 -0.01587 -0.00263 2.21928 D54 1.13782 -0.00016 -0.00299 -0.00386 -0.00686 1.13097 D55 -0.96140 -0.00016 -0.00236 -0.00497 -0.00732 -0.96873 D56 -3.05611 -0.00016 -0.00357 -0.00282 -0.00639 -3.06249 D57 -1.03256 0.00005 0.00062 -0.00766 -0.00704 -1.03960 D58 -3.13179 0.00005 0.00125 -0.00876 -0.00751 -3.13929 D59 1.05670 0.00005 0.00005 -0.00662 -0.00657 1.05013 D60 -3.10414 -0.00002 -0.00128 -0.00499 -0.00626 -3.11040 D61 1.07982 -0.00002 -0.00064 -0.00609 -0.00673 1.07310 D62 -1.01488 -0.00002 -0.00185 -0.00394 -0.00579 -1.02067 D63 1.88865 -0.00018 -0.00092 -0.00864 -0.00956 1.87909 D64 -1.24454 -0.00025 0.00223 -0.01823 -0.01600 -1.26055 D65 -2.22912 -0.00008 -0.00438 -0.00341 -0.00779 -2.23691 D66 0.92088 -0.00015 -0.00124 -0.01300 -0.01424 0.90664 D67 -0.13995 -0.00001 -0.00140 -0.00672 -0.00812 -0.14807 D68 3.01004 -0.00009 0.00174 -0.01631 -0.01456 2.99547 D69 0.01073 -0.00000 0.00099 -0.00291 -0.00191 0.00882 D70 -3.13808 -0.00009 0.00042 -0.00458 -0.00414 3.14096 D71 -3.13904 0.00012 0.00084 0.00335 0.00418 -3.13485 D72 -0.00466 0.00004 0.00027 0.00167 0.00195 -0.00271 D73 3.13515 0.00008 -0.00047 0.00493 0.00447 3.13963 D74 -0.00410 0.00019 0.00074 0.00663 0.00738 0.00328 D75 0.00156 -0.00002 -0.00034 -0.00114 -0.00148 0.00008 D76 -3.13770 0.00009 0.00087 0.00056 0.00143 -3.13626 D77 3.13930 -0.00012 -0.00078 -0.00267 -0.00344 3.13586 D78 -0.00007 -0.00009 -0.00023 -0.00276 -0.00299 -0.00307 D79 0.00482 -0.00003 -0.00022 -0.00101 -0.00123 0.00359 D80 -3.13456 -0.00001 0.00033 -0.00111 -0.00078 -3.13534 D81 0.00110 0.00000 0.00035 0.00000 0.00036 0.00146 D82 -3.14152 0.00004 0.00017 0.00133 0.00150 -3.14002 D83 3.14031 -0.00011 -0.00089 -0.00172 -0.00260 3.13770 D84 -0.00231 -0.00007 -0.00107 -0.00040 -0.00146 -0.00377 D85 -0.00022 0.00015 0.00127 0.00344 0.00471 0.00449 D86 -3.13504 0.00005 0.00099 0.00004 0.00103 -3.13401 D87 3.13317 0.00012 -0.00011 0.00450 0.00439 3.13757 D88 -0.00165 0.00002 -0.00039 0.00110 0.00071 -0.00093 D89 -3.01346 -0.00005 0.00038 -0.00409 -0.00371 -3.01717 D90 0.13064 -0.00010 0.00049 -0.00604 -0.00555 0.12509 D91 0.13665 -0.00002 0.00180 -0.00519 -0.00338 0.13327 D92 -3.00244 -0.00006 0.00192 -0.00714 -0.00522 -3.00766 D93 3.14159 -0.00001 -0.00039 0.00047 0.00008 -3.14152 D94 -0.00185 0.00001 0.00022 -0.00024 -0.00002 -0.00187 D95 -0.00224 -0.00003 -0.00094 0.00056 -0.00038 -0.00261 D96 3.13751 -0.00001 -0.00032 -0.00015 -0.00048 3.13703 D97 3.13877 0.00002 0.00033 0.00000 0.00033 3.13910 D98 -0.00096 0.00000 -0.00029 0.00072 0.00043 -0.00053 D99 -0.00182 -0.00001 0.00051 -0.00130 -0.00079 -0.00261 D100 -3.14154 -0.00003 -0.00012 -0.00058 -0.00069 3.14095 D101 -3.13394 -0.00005 0.00031 -0.00237 -0.00206 -3.13599 D102 0.01649 -0.00004 0.00098 -0.00323 -0.00224 0.01425 D103 0.00516 -0.00001 0.00020 -0.00042 -0.00022 0.00494 D104 -3.12759 0.00000 0.00087 -0.00128 -0.00041 -3.12801 D105 3.13525 0.00005 -0.00043 0.00252 0.00209 3.13734 D106 -0.00312 0.00003 -0.00048 0.00195 0.00146 -0.00166 D107 -0.00391 0.00000 -0.00032 0.00062 0.00030 -0.00361 D108 3.14091 -0.00001 -0.00038 0.00005 -0.00033 3.14058 D109 -0.00295 0.00000 0.00006 -0.00015 -0.00008 -0.00304 D110 -3.14022 0.00001 0.00025 -0.00006 0.00019 -3.14002 D111 3.12992 -0.00001 -0.00060 0.00071 0.00011 3.13002 D112 -0.00735 0.00000 -0.00042 0.00080 0.00038 -0.00696 D113 0.00046 0.00000 0.00019 -0.00025 -0.00006 0.00040 D114 -3.13914 -0.00002 -0.00002 -0.00046 -0.00048 -3.13962 D115 3.13878 0.00002 0.00024 0.00034 0.00058 3.13936 D116 -0.00083 0.00001 0.00003 0.00014 0.00016 -0.00066 D117 -0.00057 0.00001 -0.00020 0.00052 0.00032 -0.00025 D118 -3.14087 0.00002 0.00004 0.00076 0.00080 -3.14007 D119 3.13671 -0.00001 -0.00038 0.00042 0.00004 3.13675 D120 -0.00359 0.00001 -0.00014 0.00066 0.00052 -0.00307 D121 0.00181 -0.00001 0.00007 -0.00032 -0.00025 0.00156 D122 -3.14108 -0.00002 -0.00016 -0.00056 -0.00073 3.14138 D123 3.14143 0.00001 0.00028 -0.00012 0.00016 3.14159 D124 -0.00146 -0.00001 0.00005 -0.00036 -0.00032 -0.00178 Item Value Threshold Converged? Maximum Force 0.001470 0.000002 NO RMS Force 0.000316 0.000001 NO Maximum Displacement 0.177482 0.000006 NO RMS Displacement 0.039018 0.000004 NO Predicted change in Energy=-7.104808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739756 -1.619722 2.590403 2 9 0 -3.535184 -0.888989 1.751379 3 9 0 -6.946344 -0.941499 -1.443760 4 8 0 -0.788469 0.282285 -1.254722 5 7 0 -2.148223 1.987019 0.773046 6 7 0 1.555184 -1.048699 0.234238 7 7 0 -1.943838 2.721627 -0.341570 8 7 0 -3.755971 3.463844 0.768590 9 7 0 8.643215 0.857759 -1.695354 10 6 0 -1.498749 -0.197266 -0.139226 11 6 0 -0.871160 -1.560499 0.264047 12 6 0 -1.344512 0.812032 1.017884 13 6 0 -2.971376 -0.398572 -0.487691 14 6 0 -0.786995 -2.506346 -0.930986 15 6 0 0.484445 -1.383276 0.881850 16 6 0 -3.923872 -0.739369 0.464936 17 6 0 -3.426202 -0.248832 -1.795700 18 6 0 2.648703 -0.953801 1.064227 19 6 0 -5.261318 -0.927120 0.180174 20 6 0 -4.759692 -0.429180 -2.135740 21 6 0 -3.238599 2.431311 1.410462 22 6 0 2.390941 -1.226544 2.380111 23 6 0 -5.653810 -0.765761 -1.136547 24 6 0 3.943478 -0.573224 0.490528 25 6 0 -2.932430 3.595415 -0.296222 26 6 0 5.119079 -0.601479 1.248606 27 6 0 4.010416 -0.170200 -0.847846 28 6 0 6.328007 -0.232909 0.691678 29 6 0 5.214157 0.199318 -1.416619 30 6 0 6.381155 0.170467 -0.647282 31 6 0 7.627549 0.550269 -1.227590 32 1 0 -1.531848 -1.984617 1.020756 33 1 0 -0.298102 1.105499 1.077982 34 1 0 -1.652980 0.390318 1.969177 35 1 0 -0.104381 -2.102013 -1.674309 36 1 0 -1.767182 -2.637810 -1.385856 37 1 0 -0.420121 -3.480078 -0.611863 38 1 0 -1.021298 1.220094 -1.354666 39 1 0 -2.705593 0.010843 -2.556367 40 1 0 -5.965214 -1.185861 0.955891 41 1 0 -5.105122 -0.312886 -3.152059 42 1 0 -3.602197 1.983172 2.319919 43 1 0 3.065904 -1.215430 3.218613 44 1 0 -3.054932 4.350612 -1.054387 45 1 0 5.094513 -0.921122 2.280474 46 1 0 3.102422 -0.149968 -1.431378 47 1 0 7.231158 -0.259037 1.283730 48 1 0 5.257230 0.511041 -2.450184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417357 0.000000 3 F 8.706928 4.674151 0.000000 4 O 4.553909 4.237095 6.281147 0.000000 5 N 4.965057 3.339494 6.042550 2.977732 0.000000 6 N 2.557832 5.314045 8.666208 3.079161 4.818830 7 N 5.886038 4.466472 6.297490 2.849405 1.350478 8 N 7.026607 4.467861 5.871969 4.798143 2.183091 9 N 9.325786 12.776717 15.695063 9.459492 11.127595 10 C 3.805938 2.863553 5.650839 1.406697 2.454619 11 C 2.830281 3.124117 6.340949 2.389425 3.804583 12 C 3.567971 2.868891 6.365146 2.398865 1.444469 13 C 4.973768 2.360471 4.124223 2.411843 2.821006 14 C 3.939194 4.166950 6.375678 2.807360 4.994697 15 C 1.743629 4.142200 7.798735 2.993217 4.278045 16 C 5.200198 1.352184 3.580407 3.719106 3.268187 17 C 6.202616 3.606030 3.604865 2.744517 3.637404 18 C 2.533128 6.222285 9.917413 4.326614 5.634156 19 C 6.503982 2.334454 2.340232 4.850563 4.305235 20 C 7.348315 4.101285 2.350055 4.129525 4.595521 21 C 5.799175 3.350908 5.767999 4.210066 1.338885 22 C 1.710328 5.968937 10.093966 5.059370 5.789098 23 C 7.449637 3.583836 1.340115 4.978344 4.849070 24 C 3.970953 7.590774 11.066406 5.115576 6.613886 25 C 7.001086 4.966475 6.165382 4.061049 2.084527 26 C 4.692090 8.673622 12.366847 6.476637 7.729176 27 C 4.961843 8.013034 11.000028 4.837313 6.723817 28 C 6.062751 9.941627 13.463677 7.395819 8.762487 29 C 6.275778 9.368650 12.213926 6.005382 7.886390 30 C 6.746315 10.257184 13.397503 7.196180 8.835581 31 C 8.168698 11.642695 14.651637 8.420328 10.081296 32 H 2.785162 2.397408 6.039760 3.296856 4.026807 33 H 3.285026 3.861367 7.399224 2.521835 2.071958 34 H 3.186121 2.286210 6.437514 3.339547 2.055589 35 H 4.374122 4.997717 6.943515 2.515732 5.185269 36 H 4.809561 4.003304 5.450188 3.082536 5.118113 37 H 3.880818 4.690658 7.051810 3.834622 5.898598 38 H 5.170052 4.518338 6.307662 0.971434 2.526914 39 H 6.404561 4.478236 4.486516 2.333093 3.911639 40 H 6.914947 2.574098 2.603969 5.817298 4.966892 41 H 8.297366 5.180763 2.589120 4.752642 5.425795 42 H 5.648589 2.928658 5.822568 4.856762 2.122939 43 H 2.443166 6.770059 11.047980 6.091804 6.589659 44 H 7.957955 5.962918 6.580360 4.661360 3.122212 45 H 4.421312 8.645961 12.603673 6.968162 7.949016 46 H 4.890510 7.398238 10.079900 3.918812 6.082391 47 H 6.759967 10.794890 14.453599 8.429187 9.658072 48 H 7.096143 9.844784 12.330855 6.167004 8.210266 6 7 8 9 10 6 N 0.000000 7 N 5.175912 0.000000 8 N 6.989775 2.251037 0.000000 9 N 7.589340 10.834778 12.907459 0.000000 10 C 3.192323 2.959558 4.395783 10.314749 0.000000 11 C 2.479914 4.455784 5.815559 10.010522 1.553996 12 C 3.533364 2.419475 3.592963 10.349804 1.543171 13 C 4.629643 3.288286 4.136676 11.744596 1.526624 14 C 2.994709 5.386780 6.880883 10.041430 2.542701 15 C 1.295309 4.923773 6.441159 8.844758 2.526317 16 C 5.492628 4.068105 4.217511 12.851044 2.557363 17 C 5.438257 3.624296 4.524190 12.120455 2.541975 18 C 1.376107 6.047848 7.786067 6.843334 4.384291 19 C 6.817800 4.958955 4.678981 14.143529 3.845988 20 C 6.773349 4.590823 4.959659 13.471750 3.830613 21 C 6.039398 2.197796 1.321287 12.381424 3.512553 22 C 2.309739 6.464202 7.898181 7.748849 4.747227 23 C 7.343616 5.153422 5.012076 14.399757 4.310727 24 C 2.448614 6.797714 8.698089 5.377110 5.491428 25 C 6.479804 1.320181 1.352537 11.976973 4.057649 26 C 3.732332 7.965958 9.773627 4.818278 6.773856 27 C 2.823266 6.638683 8.725589 4.820559 5.554618 28 C 4.863600 8.844224 10.740508 3.499666 7.870819 29 C 4.203684 7.665159 9.792623 3.502810 6.844861 30 C 5.055041 8.712484 10.752319 2.586066 7.904824 31 C 6.447268 9.854505 11.918816 1.159711 9.221316 32 H 3.320289 4.916747 5.890335 10.908174 2.131028 33 H 2.964312 2.708402 4.196948 9.364823 2.149499 34 H 3.920855 3.295322 3.912869 10.938872 2.194176 35 H 2.739740 5.331726 7.090884 9.234779 2.815813 36 H 4.023443 5.463085 6.769571 10.985953 2.753615 37 H 3.244891 6.391863 7.826340 10.106178 3.487647 38 H 3.782895 2.032743 4.125660 9.677301 1.927217 39 H 5.202338 3.582449 4.907326 11.412889 2.709677 40 H 7.556189 5.755288 5.151272 14.987051 4.703819 41 H 7.507869 5.205846 5.608510 13.874767 4.700686 42 H 6.335684 3.221645 2.150038 12.935961 3.902076 43 H 3.349115 7.298824 8.627641 7.716967 5.757413 44 H 7.215698 2.096720 2.145008 12.225282 4.893099 45 H 4.090257 8.347641 9.992236 5.618266 7.060455 46 H 2.444574 5.907493 8.058353 5.637870 4.779401 47 H 5.825949 9.782970 11.612158 3.480816 8.845332 48 H 4.831569 7.822296 10.015855 3.486384 7.175339 11 12 13 14 15 11 C 0.000000 12 C 2.534016 0.000000 13 C 2.515172 2.525669 0.000000 14 C 1.526373 3.888516 3.067694 0.000000 15 C 1.500251 2.860589 3.845515 2.482785 0.000000 16 C 3.167595 3.060342 1.389564 3.861451 4.474561 17 C 3.534299 3.657201 1.392902 3.579038 4.873335 18 C 3.660301 4.366473 5.856792 4.265594 2.213983 19 C 4.436405 4.366666 2.443202 4.873212 5.806395 20 C 4.707392 4.811382 2.432093 4.642022 6.125122 21 C 4.780542 2.522646 3.417986 5.989424 5.356450 22 C 3.902634 4.468229 6.137122 4.764508 2.429831 23 C 5.046486 5.069621 2.784115 5.172792 6.491027 24 C 4.920035 5.491802 6.985888 5.304247 3.574105 25 C 5.580877 3.463463 3.998763 6.499024 6.152256 26 C 6.145896 6.620368 8.277159 6.577299 4.714398 27 C 5.196058 5.755084 6.994804 5.336633 4.110459 28 C 7.333033 7.750217 9.375334 7.643613 5.958752 29 C 6.553829 7.022704 8.259741 6.600779 5.491606 30 C 7.511514 7.929081 9.371185 7.656905 6.286776 31 C 8.883039 9.252490 10.667004 8.957423 7.694951 32 H 1.090410 2.802919 2.619769 2.153207 2.108636 33 H 2.845774 1.088444 3.443828 4.161778 2.616267 34 H 2.706363 1.085335 2.897709 4.189456 2.982701 35 H 2.153697 4.156620 3.539694 1.087187 2.719788 36 H 2.164633 4.225876 2.696474 1.088557 3.433099 37 H 2.157647 4.683245 4.002499 1.088388 2.728736 38 H 3.220943 2.428987 2.678531 3.757760 3.747906 39 H 3.713353 3.907648 2.125484 3.557966 4.892979 40 H 5.154453 5.034512 3.415673 5.667269 6.453105 41 H 5.581465 5.726783 3.414538 5.328288 6.975773 42 H 4.923695 2.857272 3.735413 6.216874 5.486498 43 H 4.934471 5.329689 7.131107 5.807794 3.486052 44 H 6.438041 4.443129 4.783605 7.223340 7.010969 45 H 6.329615 6.786678 8.543673 6.886112 4.839675 46 H 4.544603 5.167161 6.151697 4.574984 3.704845 47 H 8.269287 8.646386 10.356114 8.616620 6.851536 48 H 7.015376 7.463317 8.508157 6.924251 6.121304 16 17 18 19 20 16 C 0.000000 17 C 2.366173 0.000000 18 C 6.603322 6.751343 0.000000 19 C 1.380254 2.780612 7.959314 0.000000 20 C 2.749241 1.387929 8.086985 2.421370 0.000000 21 C 3.378880 4.183041 6.799940 4.109021 4.803299 22 C 6.616804 7.227204 1.368349 7.967838 8.494719 23 C 2.357569 2.379903 8.591303 1.383417 1.382433 24 C 7.869146 7.722969 1.466429 9.216823 9.091930 25 C 4.511394 4.155776 7.327703 5.109207 4.787491 26 C 9.077892 9.078215 2.502177 10.440318 10.443831 27 C 8.062275 7.497193 2.474736 9.359209 8.867950 28 C 10.266886 10.066375 3.767726 11.621360 11.444207 29 C 9.376830 8.660274 3.750445 10.656180 10.019471 30 C 10.404731 9.883265 4.257282 11.723334 11.255823 31 C 11.745771 11.097149 5.683623 13.049420 12.459044 32 H 2.753426 3.812342 4.305981 3.966588 4.775125 33 H 4.114070 4.458393 3.595075 5.437932 5.708680 34 H 2.948879 4.210359 4.596745 4.237485 5.212828 35 H 4.584940 3.805721 4.049376 5.604772 4.968219 36 H 3.417721 2.937267 5.323423 4.193792 3.794138 37 H 4.576817 4.569348 4.313819 5.530109 5.519244 38 H 3.946566 2.852335 4.903649 4.994400 4.160020 39 H 3.342947 1.079501 6.535114 3.860072 2.142398 40 H 2.146502 3.859515 8.617723 1.078960 3.403532 41 H 3.828824 2.159302 8.849273 3.391970 1.079699 42 H 3.310086 4.685204 7.019709 3.975046 5.197320 43 H 7.527704 8.259848 2.209951 8.868926 9.514580 44 H 5.382500 4.673571 8.071975 5.852071 5.188635 45 H 9.201113 9.469411 2.731723 10.566670 10.809731 46 H 7.301521 6.539529 2.660838 8.552965 7.898539 47 H 11.195349 11.093345 4.640019 12.558906 12.470052 48 H 9.713603 8.741153 4.615330 10.937410 10.065864 21 22 23 24 25 21 C 0.000000 22 C 6.783202 0.000000 23 C 4.747818 8.791884 0.000000 24 C 7.839371 2.531349 9.736138 0.000000 25 C 2.088456 7.665006 5.208831 8.079272 0.000000 26 C 8.892401 3.018899 11.034994 1.399114 9.210169 27 C 8.025960 3.762747 9.686863 1.399340 7.917528 28 C 9.956639 4.397568 12.132200 2.417075 10.069146 29 C 9.188213 4.941537 10.914326 2.418399 8.896945 30 C 10.093829 5.199862 12.081237 2.791049 9.929571 31 C 11.338907 6.602623 13.346712 4.217409 11.029665 32 H 4.750294 4.220284 4.809380 5.679117 5.901934 33 H 3.242659 3.790108 6.090104 4.599372 3.876571 34 H 2.644239 4.374518 5.195064 5.868148 4.128156 35 H 6.315866 4.840599 5.733316 4.838273 6.508277 36 H 5.973311 5.784822 4.321180 6.355704 6.434143 37 H 6.854060 4.683204 5.918979 5.357804 7.514914 38 H 3.745585 5.619428 5.044935 5.591935 3.227209 39 H 4.677445 7.202402 3.363181 7.337223 4.243685 40 H 4.552472 8.476756 2.156793 9.938515 5.798808 41 H 5.641908 9.361123 2.137391 9.757734 5.305772 42 H 1.077100 6.798794 4.869591 8.174292 3.145173 43 H 7.504324 1.076468 9.757204 2.936838 8.454484 44 H 3.129366 8.518097 5.739181 8.695325 1.077100 45 H 9.024216 2.722593 11.279478 2.156344 9.564009 46 H 7.412665 4.024012 8.782809 2.140150 7.192768 47 H 10.810635 5.056266 13.120096 3.396575 10.984150 48 H 9.527389 5.879334 11.063755 3.398435 9.012405 26 27 28 29 30 26 C 0.000000 27 C 2.410445 0.000000 28 C 1.381129 2.783037 0.000000 29 C 2.784554 1.381679 2.423304 0.000000 30 C 2.404814 2.403473 1.399412 1.398069 0.000000 31 C 3.708165 3.707686 2.446583 2.446091 1.426360 32 H 6.797045 6.123763 8.059411 7.497930 8.369132 33 H 5.682318 4.888716 6.770959 6.117940 6.961559 34 H 6.882127 6.350106 8.106576 7.658829 8.452309 35 H 6.170865 4.620228 7.104018 5.800808 6.948463 36 H 7.649028 6.305490 8.696654 7.535870 8.650278 37 H 6.513864 5.535399 7.601353 6.777217 7.719138 38 H 6.913710 5.244800 7.766018 6.318759 7.509888 39 H 8.722285 6.932286 9.602871 8.003560 9.286500 40 H 11.103547 10.188142 12.332932 11.511988 12.523683 41 H 11.134785 9.403339 12.062220 10.476717 11.766142 42 H 9.159082 8.521949 10.303938 9.740223 10.571542 43 H 2.910910 4.303568 4.241706 5.301121 5.277950 44 H 9.830638 8.390444 10.587585 9.259713 10.328557 45 H 1.080521 3.394927 2.125892 3.864996 3.379167 46 H 3.384241 1.079524 3.862467 2.140477 3.386381 47 H 2.139948 3.863248 1.080226 3.401510 2.153088 48 H 3.864950 2.141524 3.401666 1.080409 2.151663 31 32 33 34 35 31 C 0.000000 32 H 9.766026 0.000000 33 H 8.272840 3.327796 0.000000 34 H 9.816981 2.560175 1.772401 0.000000 35 H 8.186386 3.052018 4.230930 4.678126 0.000000 36 H 9.922191 2.504759 4.716042 4.520934 1.770647 37 H 9.021519 2.477455 4.888557 4.812658 1.768486 38 H 8.675677 4.021625 2.540457 3.483602 3.461113 39 H 10.432183 4.260909 4.494750 4.661817 3.465327 40 H 13.876057 4.505214 6.114033 4.701750 6.488964 41 H 12.906182 5.742417 6.558392 6.216015 5.512905 42 H 11.863609 4.660206 3.637274 2.541584 6.699053 43 H 6.610221 5.153790 4.613627 5.138811 5.897239 44 H 11.339666 6.838212 4.762129 5.176035 7.122249 45 H 4.570315 6.828365 5.885021 6.880802 6.638020 46 H 4.583518 5.554760 4.408702 5.871076 3.762059 47 H 2.668113 8.935159 7.654675 8.934170 8.121373 48 H 2.667338 8.022925 6.607803 8.203434 6.014725 36 37 38 39 40 36 H 0.000000 37 H 1.767216 0.000000 38 H 3.929471 4.796331 0.000000 39 H 3.044022 4.603369 2.396502 0.000000 40 H 5.021494 6.202366 5.964026 4.938946 0.000000 41 H 4.434702 6.199430 4.717867 2.493469 4.286852 42 H 6.201090 6.969078 4.554767 5.335930 4.181769 43 H 6.825175 5.652747 6.599385 8.256168 9.310310 44 H 7.113804 8.273921 3.745127 4.605603 6.569893 45 H 7.966922 6.732388 7.429817 9.225249 11.141910 46 H 5.468499 4.916253 4.346035 5.918150 9.433671 47 H 9.682736 8.515307 8.789311 10.656368 13.232941 48 H 7.771128 7.179190 6.412708 7.979224 11.850067 41 42 43 44 45 41 H 0.000000 42 H 6.121537 0.000000 43 H 10.400274 7.449984 0.000000 44 H 5.509239 4.158151 9.311498 0.000000 45 H 11.572161 9.168928 2.254324 10.262842 0.000000 46 H 8.387554 7.973358 4.770636 7.636122 4.282634 47 H 13.109650 11.111380 4.691248 11.511703 2.448899 48 H 10.418724 10.169096 6.318060 9.261889 4.945371 46 47 48 46 H 0.000000 47 H 4.942689 0.000000 48 H 2.473479 4.293196 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902349 0.0624999 0.0603775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2437423136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.2039009026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.002124 0.000068 0.005388 Rot= 1.000000 0.000450 -0.000147 0.000302 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2234 2065. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1454 483. Error on total polarization charges = 0.01043 SCF Done: E(RPW6B95D3) = -1797.55902527 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000222059 0.000114928 -0.000137821 2 9 -0.000184996 -0.000149218 0.000056314 3 9 -0.000025332 -0.000029054 0.000017385 4 8 -0.000095527 -0.000396110 0.000214755 5 7 -0.000044271 0.000389701 -0.000256854 6 7 0.000205607 0.000110248 0.000105308 7 7 0.000315444 -0.000215582 -0.000017959 8 7 -0.000300325 0.000003761 -0.000018658 9 7 -0.000374216 -0.000034489 -0.000009999 10 6 -0.000027895 -0.000403360 0.000219750 11 6 0.000086888 0.000265642 -0.000322580 12 6 -0.000003380 0.000230397 -0.000176778 13 6 0.000156684 0.000064995 -0.000822697 14 6 0.000089839 0.000293574 0.000045381 15 6 0.000281793 -0.000375927 0.000116091 16 6 -0.000063907 -0.000060625 0.000176292 17 6 0.000385150 -0.000017363 0.000582314 18 6 -0.000178566 0.000205174 -0.000354051 19 6 -0.000138840 -0.000023145 -0.000163381 20 6 -0.000237931 -0.000056993 0.000075056 21 6 0.000386627 0.000516841 -0.000344511 22 6 0.000054639 -0.000205767 0.000109134 23 6 0.000174628 0.000087132 0.000010699 24 6 -0.000032799 0.000059946 -0.000301942 25 6 -0.000211725 -0.000415706 0.000694152 26 6 -0.000146802 0.000105880 -0.000304537 27 6 -0.000178390 -0.000224836 0.000523954 28 6 -0.000146165 0.000064759 -0.000347629 29 6 0.000228800 -0.000056017 0.000350884 30 6 -0.000070088 0.000006719 0.000016572 31 6 0.000741347 0.000068109 0.000065091 32 1 0.000056221 -0.000151210 0.000040277 33 1 0.000012246 -0.000005516 0.000009317 34 1 -0.000060055 0.000051101 0.000037805 35 1 -0.000040373 0.000033664 0.000083233 36 1 -0.000178270 0.000065762 -0.000032559 37 1 0.000032467 -0.000043591 0.000007517 38 1 -0.000064460 0.000044420 0.000071513 39 1 0.000106378 -0.000022036 -0.000067084 40 1 0.000020285 0.000003808 -0.000059601 41 1 0.000007173 0.000010707 0.000079409 42 1 -0.000135285 0.000117392 -0.000005156 43 1 -0.000080446 0.000015677 -0.000075321 44 1 -0.000026390 -0.000015383 0.000065437 45 1 -0.000027467 -0.000024351 0.000073114 46 1 -0.000179576 -0.000046976 0.000024954 47 1 0.000057642 0.000042478 -0.000112165 48 1 0.000075672 0.000000436 0.000059575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822697 RMS 0.000210983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000645853 RMS 0.000173016 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.26D-05 DEPred=-7.10D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 8.4853D-01 2.9110D-01 Trust test= 7.40D-01 RLast= 9.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00299 0.00377 0.00440 0.00755 Eigenvalues --- 0.01081 0.01192 0.01320 0.01455 0.01646 Eigenvalues --- 0.01720 0.01736 0.01768 0.01799 0.01842 Eigenvalues --- 0.02031 0.02115 0.02121 0.02182 0.02189 Eigenvalues --- 0.02203 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02294 Eigenvalues --- 0.02314 0.02319 0.02329 0.02348 0.02421 Eigenvalues --- 0.02527 0.02577 0.02609 0.03956 0.04488 Eigenvalues --- 0.04806 0.05334 0.05469 0.05684 0.05740 Eigenvalues --- 0.05827 0.06453 0.07534 0.09127 0.12629 Eigenvalues --- 0.14651 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16144 0.16782 Eigenvalues --- 0.16967 0.17214 0.18567 0.21984 0.22163 Eigenvalues --- 0.22298 0.22558 0.23287 0.23641 0.23836 Eigenvalues --- 0.23922 0.24218 0.24615 0.24755 0.24838 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26220 0.26974 0.27824 0.29393 0.29756 Eigenvalues --- 0.29965 0.30733 0.32575 0.33385 0.34560 Eigenvalues --- 0.34941 0.34973 0.35007 0.35213 0.35439 Eigenvalues --- 0.35824 0.35922 0.35937 0.35998 0.36037 Eigenvalues --- 0.36069 0.36149 0.36189 0.36325 0.36406 Eigenvalues --- 0.36487 0.38882 0.41398 0.42133 0.42891 Eigenvalues --- 0.43459 0.43750 0.45032 0.45958 0.46552 Eigenvalues --- 0.47303 0.47464 0.47943 0.47978 0.48316 Eigenvalues --- 0.48381 0.48813 0.48986 0.50099 0.52118 Eigenvalues --- 0.53066 0.53421 0.55550 0.56989 0.60048 Eigenvalues --- 0.61959 0.65570 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.23696700D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19863 0.13554 -0.33418 Iteration 1 RMS(Cart)= 0.01975763 RMS(Int)= 0.00008618 Iteration 2 RMS(Cart)= 0.00017839 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29498 -0.00024 -0.00139 -0.00002 -0.00141 3.29357 R2 3.23205 0.00007 -0.00142 0.00083 -0.00060 3.23146 R3 2.55526 0.00002 -0.00131 0.00062 -0.00069 2.55456 R4 2.53245 0.00002 0.00188 -0.00085 0.00103 2.53348 R5 2.65827 -0.00043 0.00198 -0.00202 -0.00004 2.65824 R6 1.83574 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55203 -0.00039 0.00073 -0.00131 -0.00058 2.55145 R8 2.72965 0.00031 0.00085 0.00029 0.00114 2.73079 R9 2.53013 0.00011 -0.00149 0.00116 -0.00033 2.52980 R10 2.44778 -0.00003 0.00153 -0.00083 0.00071 2.44849 R11 2.60047 -0.00038 0.00103 -0.00136 -0.00033 2.60014 R12 2.49478 0.00018 -0.00044 0.00060 0.00016 2.49494 R13 2.49687 -0.00038 0.00221 -0.00196 0.00025 2.49712 R14 2.55592 -0.00034 0.00100 -0.00124 -0.00025 2.55568 R15 2.19154 -0.00033 0.00049 -0.00047 0.00002 2.19156 R16 2.93663 -0.00031 0.00011 -0.00186 -0.00176 2.93487 R17 2.91617 0.00040 0.00035 0.00015 0.00050 2.91667 R18 2.88490 -0.00014 0.00009 -0.00045 -0.00035 2.88455 R19 2.88443 -0.00031 0.00025 -0.00095 -0.00070 2.88373 R20 2.83506 -0.00009 0.00057 -0.00085 -0.00028 2.83479 R21 2.06058 0.00005 -0.00077 0.00046 -0.00030 2.06027 R22 2.05686 0.00001 -0.00025 0.00018 -0.00007 2.05679 R23 2.05099 0.00003 -0.00026 0.00049 0.00023 2.05122 R24 2.62590 0.00044 0.00028 0.00045 0.00073 2.62663 R25 2.63220 -0.00058 0.00045 -0.00118 -0.00073 2.63147 R26 2.05449 -0.00007 0.00012 -0.00007 0.00006 2.05454 R27 2.05707 0.00017 -0.00015 0.00033 0.00018 2.05725 R28 2.05676 0.00005 -0.00015 0.00022 0.00008 2.05683 R29 2.60830 0.00008 0.00015 0.00010 0.00025 2.60855 R30 2.62281 0.00013 0.00025 0.00011 0.00036 2.62317 R31 2.03996 0.00011 -0.00018 0.00026 0.00009 2.04005 R32 2.58581 0.00016 -0.00001 0.00035 0.00033 2.58614 R33 2.77115 -0.00008 0.00007 -0.00034 -0.00027 2.77088 R34 2.61428 -0.00022 -0.00005 -0.00041 -0.00046 2.61382 R35 2.03894 -0.00006 0.00012 -0.00022 -0.00010 2.03884 R36 2.61242 -0.00022 0.00002 -0.00043 -0.00041 2.61201 R37 2.04034 -0.00008 0.00008 -0.00025 -0.00017 2.04016 R38 2.03542 -0.00001 -0.00007 -0.00005 -0.00012 2.03531 R39 2.03423 -0.00011 0.00021 -0.00039 -0.00018 2.03405 R40 2.64394 -0.00016 0.00087 -0.00076 0.00011 2.64405 R41 2.64437 -0.00061 0.00095 -0.00180 -0.00085 2.64352 R42 2.03542 -0.00005 0.00021 -0.00034 -0.00013 2.03529 R43 2.60996 0.00013 -0.00013 0.00038 0.00024 2.61020 R44 2.04189 0.00008 -0.00046 0.00040 -0.00007 2.04182 R45 2.61100 0.00033 -0.00030 0.00079 0.00049 2.61149 R46 2.04001 0.00014 -0.00040 0.00060 0.00020 2.04020 R47 2.64450 -0.00045 0.00081 -0.00132 -0.00051 2.64400 R48 2.04133 -0.00001 -0.00012 0.00001 -0.00011 2.04122 R49 2.64197 -0.00016 0.00057 -0.00063 -0.00006 2.64191 R50 2.04168 -0.00005 -0.00006 -0.00014 -0.00020 2.04148 R51 2.69543 0.00031 -0.00091 0.00114 0.00023 2.69566 A1 1.56050 -0.00015 0.00108 -0.00111 -0.00002 1.56048 A2 1.86468 -0.00017 -0.00017 -0.00114 -0.00131 1.86337 A3 2.09228 -0.00005 0.00059 -0.00053 0.00006 2.09234 A4 1.91312 -0.00005 0.00062 -0.00049 0.00013 1.91325 A5 2.26838 0.00010 -0.00102 0.00078 -0.00025 2.26813 A6 1.95318 -0.00001 -0.00094 0.00011 -0.00082 1.95236 A7 1.79092 -0.00032 0.00136 -0.00264 -0.00128 1.78964 A8 1.79266 -0.00041 0.00153 -0.00373 -0.00220 1.79046 A9 1.87646 -0.00026 0.00143 -0.00467 -0.00323 1.87323 A10 1.89776 -0.00018 0.00058 -0.00204 -0.00146 1.89630 A11 1.92945 -0.00005 -0.00037 -0.00016 -0.00053 1.92892 A12 1.91644 0.00049 -0.00062 0.00389 0.00326 1.91970 A13 1.91042 -0.00014 0.00012 0.00141 0.00153 1.91194 A14 1.93244 0.00014 -0.00107 0.00142 0.00035 1.93279 A15 1.94196 -0.00044 0.00159 -0.00303 -0.00144 1.94051 A16 1.94782 0.00023 0.00133 -0.00094 0.00037 1.94819 A17 1.85105 0.00016 -0.00080 0.00209 0.00129 1.85234 A18 1.92387 0.00005 0.00101 -0.00143 -0.00044 1.92343 A19 1.91316 0.00007 -0.00247 0.00222 -0.00025 1.91291 A20 1.88353 -0.00006 -0.00088 0.00146 0.00058 1.88411 A21 1.92764 0.00028 -0.00062 0.00055 -0.00007 1.92756 A22 1.90176 -0.00011 -0.00099 0.00019 -0.00080 1.90097 A23 1.88230 -0.00011 -0.00041 0.00008 -0.00033 1.88198 A24 1.89002 -0.00015 0.00219 -0.00201 0.00018 1.89020 A25 1.95485 0.00005 0.00035 0.00056 0.00091 1.95576 A26 1.90668 0.00004 -0.00058 0.00065 0.00006 1.90675 A27 2.13776 0.00065 -0.00165 0.00153 -0.00013 2.13764 A28 2.11198 -0.00063 0.00148 -0.00150 -0.00002 2.11196 A29 2.03344 -0.00001 0.00018 -0.00003 0.00015 2.03359 A30 1.91713 -0.00009 0.00260 -0.00180 0.00080 1.91793 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92135 0.00005 -0.00077 0.00082 0.00005 1.92141 A33 1.90136 0.00007 -0.00075 0.00045 -0.00031 1.90105 A34 1.89817 0.00003 -0.00041 0.00032 -0.00009 1.89807 A35 1.89441 0.00006 -0.00067 0.00082 0.00016 1.89457 A36 1.98657 0.00018 -0.00022 0.00091 0.00069 1.98726 A37 2.11742 -0.00001 -0.00063 -0.00001 -0.00065 2.11676 A38 2.17920 -0.00017 0.00088 -0.00091 -0.00004 2.17916 A39 2.07411 0.00035 -0.00040 0.00089 0.00049 2.07460 A40 2.04853 -0.00021 0.00037 -0.00060 -0.00023 2.04830 A41 2.16051 -0.00014 0.00003 -0.00029 -0.00026 2.16026 A42 2.12919 0.00006 0.00001 -0.00001 0.00000 2.12919 A43 2.05962 -0.00006 0.00192 -0.00087 0.00105 2.06067 A44 2.09437 -0.00000 -0.00193 0.00088 -0.00105 2.09331 A45 2.00048 -0.00005 0.00048 -0.00032 0.00015 2.00063 A46 2.07552 -0.00011 0.00172 -0.00159 0.00013 2.07565 A47 2.20716 0.00016 -0.00218 0.00191 -0.00027 2.20689 A48 2.04363 0.00004 -0.00065 0.00042 -0.00024 2.04339 A49 2.11349 0.00001 -0.00031 0.00023 -0.00008 2.11341 A50 2.12606 -0.00004 0.00097 -0.00065 0.00032 2.12638 A51 2.06685 0.00005 -0.00073 0.00052 -0.00021 2.06664 A52 2.12234 -0.00001 -0.00062 0.00029 -0.00033 2.12201 A53 2.09399 -0.00004 0.00136 -0.00082 0.00054 2.09454 A54 1.92509 0.00032 -0.00141 0.00268 0.00126 1.92636 A55 2.13985 0.00002 0.00046 0.00013 0.00058 2.14043 A56 2.21822 -0.00035 0.00095 -0.00280 -0.00185 2.21638 A57 1.92402 0.00003 -0.00040 0.00042 0.00001 1.92403 A58 2.10823 -0.00002 -0.00044 -0.00002 -0.00047 2.10776 A59 2.25093 -0.00000 0.00085 -0.00039 0.00046 2.25139 A60 2.06751 -0.00004 -0.00042 0.00009 -0.00033 2.06717 A61 2.08294 0.00004 -0.00075 0.00053 -0.00022 2.08271 A62 2.13274 0.00000 0.00117 -0.00061 0.00055 2.13330 A63 2.12313 0.00021 -0.00175 0.00195 0.00020 2.12333 A64 2.08422 -0.00009 0.00167 -0.00143 0.00023 2.08445 A65 2.07584 -0.00012 0.00009 -0.00052 -0.00043 2.07540 A66 2.00271 0.00046 -0.00208 0.00420 0.00212 2.00483 A67 2.12357 -0.00019 0.00070 -0.00163 -0.00093 2.12265 A68 2.15689 -0.00027 0.00138 -0.00257 -0.00119 2.15570 A69 2.10785 0.00013 -0.00015 0.00050 0.00035 2.10820 A70 2.09937 -0.00009 0.00059 -0.00066 -0.00006 2.09931 A71 2.07593 -0.00004 -0.00044 0.00015 -0.00029 2.07564 A72 2.10880 -0.00005 0.00078 -0.00056 0.00022 2.10902 A73 2.07391 -0.00011 0.00163 -0.00150 0.00013 2.07404 A74 2.10047 0.00016 -0.00241 0.00205 -0.00035 2.10012 A75 2.08977 0.00011 -0.00084 0.00084 -0.00000 2.08977 A76 2.09945 0.00008 -0.00111 0.00113 0.00002 2.09947 A77 2.09396 -0.00019 0.00195 -0.00196 -0.00002 2.09394 A78 2.08883 0.00024 -0.00166 0.00179 0.00013 2.08897 A79 2.10099 -0.00004 -0.00025 0.00011 -0.00014 2.10086 A80 2.09336 -0.00020 0.00191 -0.00190 0.00000 2.09336 A81 2.09527 -0.00031 0.00178 -0.00206 -0.00027 2.09500 A82 2.09348 0.00006 -0.00045 0.00058 0.00013 2.09361 A83 2.09443 0.00024 -0.00133 0.00148 0.00015 2.09457 A84 3.13744 0.00038 -0.00019 0.01316 0.01297 3.15042 A85 3.14209 -0.00003 0.00020 -0.00114 -0.00094 3.14115 D1 0.00624 -0.00005 -0.00000 -0.00144 -0.00144 0.00480 D2 -3.13360 0.00002 -0.00389 0.00374 -0.00015 -3.13375 D3 -0.00577 0.00005 0.00016 0.00063 0.00079 -0.00498 D4 3.13302 0.00001 0.00059 -0.00008 0.00051 3.13353 D5 -2.88641 -0.00023 -0.00855 0.00662 -0.00193 -2.88833 D6 -0.81249 0.00011 -0.00817 0.00751 -0.00066 -0.81315 D7 1.31234 0.00013 -0.00935 0.00784 -0.00151 1.31083 D8 3.02534 -0.00006 0.00026 -0.00165 -0.00139 3.02396 D9 0.01645 -0.00008 -0.00095 -0.00003 -0.00098 0.01546 D10 -1.02466 0.00014 -0.00132 0.00822 0.00690 -1.01775 D11 1.04936 0.00006 0.00038 0.00620 0.00658 1.05594 D12 3.11714 -0.00002 -0.00110 0.00713 0.00603 3.12318 D13 1.95359 0.00016 0.00036 0.00609 0.00645 1.96004 D14 -2.25558 0.00007 0.00206 0.00407 0.00613 -2.24945 D15 -0.18779 -0.00001 0.00058 0.00500 0.00558 -0.18222 D16 -0.02344 0.00011 0.00099 0.00049 0.00147 -0.02197 D17 3.12508 0.00001 0.00281 -0.00124 0.00157 3.12665 D18 -3.01478 0.00010 -0.00057 0.00246 0.00189 -3.01289 D19 0.13374 -0.00000 0.00125 0.00074 0.00199 0.13573 D20 -0.00480 0.00003 -0.00016 0.00182 0.00166 -0.00315 D21 3.13496 -0.00004 0.00388 -0.00357 0.00031 3.13527 D22 0.00019 0.00001 0.00030 -0.00134 -0.00104 -0.00085 D23 -3.13358 -0.00003 -0.00085 -0.00157 -0.00242 -3.13600 D24 -0.00459 0.00002 0.00069 -0.00052 0.00017 -0.00442 D25 3.13171 0.00003 0.00072 -0.00021 0.00052 3.13223 D26 0.01905 -0.00009 -0.00050 -0.00078 -0.00129 0.01777 D27 -3.12986 0.00002 -0.00243 0.00105 -0.00137 -3.13123 D28 -0.00886 0.00004 -0.00014 0.00083 0.00069 -0.00816 D29 3.13814 0.00004 -0.00016 0.00051 0.00034 3.13848 D30 -0.90837 0.00001 -0.01270 0.00163 -0.01107 -0.91944 D31 1.24862 -0.00008 -0.00928 -0.00315 -0.01243 1.23619 D32 -2.98769 0.00007 -0.01011 -0.00066 -0.01077 -2.99845 D33 -2.97025 0.00011 -0.01387 0.00463 -0.00924 -2.97949 D34 -0.81327 0.00002 -0.01046 -0.00015 -0.01060 -0.82387 D35 1.23362 0.00017 -0.01128 0.00234 -0.00894 1.22468 D36 1.18818 -0.00029 -0.01223 -0.00052 -0.01275 1.17543 D37 -2.93802 -0.00038 -0.00881 -0.00530 -0.01411 -2.95213 D38 -0.89114 -0.00023 -0.00964 -0.00281 -0.01245 -0.90358 D39 1.29345 -0.00008 -0.00391 -0.00661 -0.01052 1.28293 D40 -0.78769 -0.00001 -0.00369 -0.00593 -0.00962 -0.79731 D41 -2.89134 0.00001 -0.00463 -0.00576 -0.01038 -2.90173 D42 -2.94110 -0.00022 -0.00220 -0.01121 -0.01342 -2.95452 D43 1.26094 -0.00015 -0.00198 -0.01053 -0.01251 1.24843 D44 -0.84271 -0.00013 -0.00292 -0.01036 -0.01328 -0.85599 D45 -0.82956 0.00002 -0.00316 -0.00597 -0.00913 -0.83869 D46 -2.91070 0.00008 -0.00294 -0.00529 -0.00823 -2.91893 D47 1.26883 0.00010 -0.00387 -0.00512 -0.00899 1.25984 D48 -3.02875 -0.00018 -0.01174 -0.00195 -0.01369 -3.04244 D49 0.11502 -0.00015 -0.01314 -0.00166 -0.01480 0.10022 D50 1.19062 0.00026 -0.01335 0.00300 -0.01035 1.18027 D51 -1.94880 0.00029 -0.01475 0.00329 -0.01146 -1.96026 D52 -0.92449 -0.00035 -0.01196 -0.00369 -0.01565 -0.94013 D53 2.21928 -0.00032 -0.01336 -0.00340 -0.01676 2.20252 D54 1.13097 -0.00000 0.00154 -0.00423 -0.00269 1.12828 D55 -0.96873 0.00004 0.00083 -0.00326 -0.00243 -0.97116 D56 -3.06249 0.00001 0.00219 -0.00446 -0.00227 -3.06476 D57 -1.03960 -0.00002 -0.00200 0.00018 -0.00182 -1.04142 D58 -3.13929 0.00002 -0.00271 0.00115 -0.00156 -3.14086 D59 1.05013 -0.00001 -0.00135 -0.00005 -0.00140 1.04872 D60 -3.11040 -0.00002 -0.00001 -0.00211 -0.00212 -3.11251 D61 1.07310 0.00002 -0.00072 -0.00114 -0.00186 1.07124 D62 -1.02067 -0.00001 0.00064 -0.00234 -0.00170 -1.02237 D63 1.87909 0.00015 -0.00101 -0.00482 -0.00583 1.87326 D64 -1.26055 0.00024 -0.00534 0.00095 -0.00439 -1.26494 D65 -2.23691 -0.00021 0.00270 -0.01045 -0.00775 -2.24466 D66 0.90664 -0.00013 -0.00163 -0.00468 -0.00631 0.90033 D67 -0.14807 -0.00014 -0.00026 -0.00770 -0.00795 -0.15603 D68 2.99547 -0.00005 -0.00458 -0.00193 -0.00651 2.98896 D69 0.00882 -0.00005 -0.00134 -0.00090 -0.00223 0.00659 D70 3.14096 -0.00000 -0.00123 -0.00022 -0.00144 3.13952 D71 -3.13485 -0.00008 0.00001 -0.00118 -0.00116 -3.13601 D72 -0.00271 -0.00003 0.00012 -0.00049 -0.00037 -0.00308 D73 3.13963 0.00002 0.00135 0.00080 0.00215 -3.14141 D74 0.00328 0.00002 0.00075 0.00219 0.00295 0.00622 D75 0.00008 0.00005 0.00003 0.00107 0.00110 0.00118 D76 -3.13626 0.00004 -0.00056 0.00246 0.00189 -3.13437 D77 3.13586 0.00005 0.00007 0.00011 0.00018 3.13604 D78 -0.00307 0.00004 -0.00037 0.00046 0.00009 -0.00298 D79 0.00359 -0.00001 -0.00003 -0.00057 -0.00060 0.00299 D80 -3.13534 -0.00001 -0.00047 -0.00022 -0.00069 -3.13603 D81 0.00146 -0.00003 -0.00027 -0.00055 -0.00082 0.00064 D82 -3.14002 -0.00002 0.00013 -0.00026 -0.00013 -3.14015 D83 3.13770 -0.00002 0.00035 -0.00197 -0.00162 3.13608 D84 -0.00377 -0.00002 0.00075 -0.00169 -0.00094 -0.00471 D85 0.00449 -0.00004 -0.00030 0.00024 -0.00006 0.00443 D86 -3.13401 0.00000 -0.00076 0.00102 0.00026 -3.13376 D87 3.13757 -0.00000 0.00098 0.00047 0.00144 3.13901 D88 -0.00093 0.00004 0.00052 0.00124 0.00176 0.00083 D89 -3.01717 -0.00003 -0.00110 -0.00233 -0.00343 -3.02060 D90 0.12509 -0.00004 -0.00158 -0.00314 -0.00471 0.12037 D91 0.13327 -0.00007 -0.00242 -0.00257 -0.00499 0.12828 D92 -3.00766 -0.00008 -0.00290 -0.00338 -0.00628 -3.01394 D93 -3.14152 -0.00001 0.00040 -0.00050 -0.00010 3.14156 D94 -0.00187 0.00003 -0.00022 0.00114 0.00091 -0.00096 D95 -0.00261 -0.00000 0.00084 -0.00085 -0.00001 -0.00263 D96 3.13703 0.00004 0.00022 0.00078 0.00100 3.13803 D97 3.13910 0.00002 -0.00026 0.00105 0.00079 3.13989 D98 -0.00053 -0.00001 0.00037 -0.00060 -0.00023 -0.00076 D99 -0.00261 0.00002 -0.00065 0.00076 0.00012 -0.00249 D100 3.14095 -0.00002 -0.00002 -0.00089 -0.00091 3.14004 D101 -3.13599 -0.00002 -0.00071 -0.00070 -0.00141 -3.13740 D102 0.01425 -0.00001 -0.00140 -0.00004 -0.00144 0.01281 D103 0.00494 -0.00000 -0.00024 0.00010 -0.00013 0.00481 D104 -3.12801 0.00000 -0.00092 0.00077 -0.00016 -3.12816 D105 3.13734 0.00001 0.00083 0.00049 0.00133 3.13866 D106 -0.00166 0.00001 0.00076 0.00008 0.00084 -0.00082 D107 -0.00361 -0.00000 0.00037 -0.00030 0.00008 -0.00353 D108 3.14058 -0.00001 0.00030 -0.00071 -0.00041 3.14017 D109 -0.00304 0.00000 -0.00008 0.00012 0.00004 -0.00300 D110 -3.14002 0.00000 -0.00021 0.00035 0.00014 -3.13988 D111 3.13002 -0.00000 0.00061 -0.00054 0.00007 3.13009 D112 -0.00696 -0.00000 0.00048 -0.00031 0.00017 -0.00680 D113 0.00040 0.00000 -0.00020 0.00026 0.00007 0.00047 D114 -3.13962 -0.00000 -0.00008 -0.00019 -0.00027 -3.13989 D115 3.13936 0.00001 -0.00012 0.00068 0.00056 3.13992 D116 -0.00066 0.00001 0.00001 0.00022 0.00023 -0.00044 D117 -0.00025 -0.00000 0.00026 -0.00016 0.00010 -0.00015 D118 -3.14007 0.00000 0.00012 0.00031 0.00043 -3.13964 D119 3.13675 -0.00000 0.00038 -0.00037 0.00000 3.13675 D120 -0.00307 0.00000 0.00024 0.00009 0.00033 -0.00273 D121 0.00156 -0.00000 -0.00012 -0.00004 -0.00016 0.00140 D122 3.14138 -0.00001 0.00001 -0.00050 -0.00048 3.14089 D123 3.14159 0.00000 -0.00024 0.00042 0.00018 -3.14142 D124 -0.00178 -0.00000 -0.00011 -0.00004 -0.00015 -0.00193 Item Value Threshold Converged? Maximum Force 0.000646 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.089517 0.000006 NO RMS Displacement 0.019740 0.000004 NO Predicted change in Energy=-2.618897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746545 -1.606938 2.599410 2 9 0 -3.547658 -0.936360 1.742098 3 9 0 -6.935756 -0.950388 -1.477396 4 8 0 -0.784231 0.290673 -1.228451 5 7 0 -2.157881 1.990618 0.783566 6 7 0 1.556011 -1.044467 0.238933 7 7 0 -1.939326 2.720884 -0.330842 8 7 0 -3.761118 3.473513 0.759328 9 7 0 8.636995 0.839214 -1.730386 10 6 0 -1.502291 -0.195778 -0.120977 11 6 0 -0.870212 -1.556998 0.278485 12 6 0 -1.361948 0.811986 1.039587 13 6 0 -2.970665 -0.401403 -0.483757 14 6 0 -0.787483 -2.499159 -0.919088 15 6 0 0.487218 -1.377551 0.891262 16 6 0 -3.927845 -0.765050 0.456206 17 6 0 -3.416990 -0.231443 -1.791811 18 6 0 2.651537 -0.947441 1.065734 19 6 0 -5.262181 -0.955667 0.158427 20 6 0 -4.747266 -0.412857 -2.144420 21 6 0 -3.252281 2.441455 1.409014 22 6 0 2.397099 -1.215593 2.383389 23 6 0 -5.646012 -0.772274 -1.157709 24 6 0 3.945410 -0.571334 0.487433 25 6 0 -2.925732 3.597784 -0.296933 26 6 0 5.122274 -0.593965 1.243845 27 6 0 4.011036 -0.179894 -0.853968 28 6 0 6.330921 -0.231284 0.682141 29 6 0 5.214492 0.183768 -1.427727 30 6 0 6.382671 0.160448 -0.660048 31 6 0 7.628755 0.533649 -1.245578 32 1 0 -1.526949 -1.985235 1.036081 33 1 0 -0.315731 1.102343 1.115450 34 1 0 -1.686090 0.391244 1.986225 35 1 0 -0.110441 -2.090467 -1.665162 36 1 0 -1.769538 -2.633360 -1.369330 37 1 0 -0.415011 -3.472193 -0.604215 38 1 0 -1.021794 1.227507 -1.326880 39 1 0 -2.693122 0.044417 -2.543700 40 1 0 -5.969783 -1.233111 0.924174 41 1 0 -5.085845 -0.280583 -3.160994 42 1 0 -3.626326 1.998838 2.316865 43 1 0 3.073832 -1.201941 3.220305 44 1 0 -3.038175 4.350887 -1.058632 45 1 0 5.099069 -0.904592 2.278458 46 1 0 3.102393 -0.164168 -1.436822 47 1 0 7.234800 -0.253244 1.273144 48 1 0 5.256221 0.486327 -2.463955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429993 0.000000 3 F 8.721763 4.673815 0.000000 4 O 4.538361 4.238667 6.280404 0.000000 5 N 4.967433 3.378974 6.048931 2.970680 0.000000 6 N 2.558019 5.321525 8.663991 3.067987 4.827148 7 N 5.876251 4.501027 6.305326 2.836524 1.350170 8 N 7.036755 4.523095 5.886609 4.789947 2.184018 9 N 9.326843 12.793615 15.677285 9.450520 11.143385 10 C 3.801203 2.864094 5.650827 1.406678 2.455265 11 C 2.828974 3.113851 6.343652 2.385820 3.807726 12 C 3.567911 2.885752 6.364629 2.397815 1.445071 13 C 4.977638 2.360833 4.124397 2.411231 2.826392 14 C 3.940702 4.140388 6.364877 2.806935 4.993508 15 C 1.742883 4.147143 7.803432 2.982069 4.284006 16 C 5.210760 1.351816 3.580600 3.719534 3.291450 17 C 6.205629 3.605897 3.605198 2.742517 3.627048 18 C 2.533001 6.235993 9.918856 4.312854 5.642899 19 C 6.518232 2.334091 2.340255 4.850653 4.325284 20 C 7.356066 4.100992 2.350181 4.127905 4.588541 21 C 5.813531 3.407026 5.779615 4.203969 1.338713 22 C 1.710013 5.985763 10.103374 5.043320 5.795434 23 C 7.461729 3.583141 1.340658 4.977126 4.854811 24 C 3.970599 7.606148 11.063635 5.104588 6.625817 25 C 6.997397 5.010280 6.177350 4.048547 2.083281 26 C 4.691554 8.690984 12.366418 6.463871 7.739030 27 C 4.961772 8.027805 10.991569 4.832831 6.741527 28 C 6.062475 9.960269 13.460514 7.385675 8.775358 29 C 6.275907 9.384975 12.203168 6.002984 7.906099 30 C 6.746379 10.275442 13.389642 7.190585 8.852941 31 C 8.168896 11.661875 14.641758 8.416511 10.100417 32 H 2.784938 2.383665 6.053401 3.295375 4.033515 33 H 3.266615 3.872254 7.400087 2.524315 2.071882 34 H 3.207248 2.299470 6.430835 3.340300 2.055960 35 H 4.376620 4.975524 6.922424 2.512874 5.181074 36 H 4.809897 3.965161 5.434508 3.088794 5.115363 37 H 3.884791 4.663594 7.045712 3.832122 5.899648 38 H 5.155275 4.525586 6.304032 0.971484 2.515356 39 H 6.403895 4.478864 4.486267 2.331178 3.891643 40 H 6.932187 2.573665 2.603954 5.817703 4.994277 41 H 8.304110 5.180383 2.589461 4.750257 5.412105 42 H 5.674808 2.991978 5.834953 4.854337 2.123064 43 H 2.442498 6.789680 11.059997 6.074864 6.595525 44 H 7.949910 6.004885 6.593180 4.646982 3.120814 45 H 4.420493 8.663404 12.607360 6.952717 7.954889 46 H 4.891091 7.411140 10.068974 3.918692 6.102762 47 H 6.759358 10.814248 14.451856 8.417760 9.669388 48 H 7.096239 9.860183 12.315914 6.168615 8.232751 6 7 8 9 10 6 N 0.000000 7 N 5.169129 0.000000 8 N 6.996772 2.252520 0.000000 9 N 7.587279 10.833189 12.917098 0.000000 10 C 3.194217 2.956680 4.397833 10.318262 0.000000 11 C 2.480083 4.451354 5.821906 10.008216 1.553066 12 C 3.549922 2.419779 3.594202 10.375565 1.543436 13 C 4.628888 3.291765 4.145486 11.740144 1.526438 14 C 2.991506 5.377883 6.879855 10.031138 2.540373 15 C 1.295684 4.917196 6.449696 8.843413 2.525739 16 C 5.495267 4.089668 4.252658 12.854184 2.557444 17 C 5.432833 3.610284 4.511478 12.101597 2.541462 18 C 1.375932 6.040120 7.794926 6.843693 4.384925 19 C 6.819246 4.979736 4.715073 14.141298 3.846072 20 C 6.768353 4.581912 4.950567 13.449073 3.830314 21 C 6.053133 2.197506 1.321420 12.400722 3.515443 22 C 2.309849 6.455035 7.908788 7.751237 4.745220 23 C 7.341243 5.159979 5.025392 14.385032 4.310173 24 C 2.448435 6.792525 8.707772 5.377670 5.494420 25 C 6.474849 1.320265 1.352406 11.973352 4.055646 26 C 3.732430 7.958270 9.782321 4.822169 6.775408 27 C 2.822954 6.640406 8.738220 4.817280 5.561862 28 C 4.863894 8.839594 10.750849 3.504887 7.874356 29 C 4.203665 7.669239 9.806488 3.497819 6.853235 30 C 5.055357 8.713199 10.765105 2.586180 7.911392 31 C 6.447669 9.857430 11.932798 1.159723 9.228911 32 H 3.320412 4.917935 5.904746 10.905807 2.131090 33 H 2.980016 2.710626 4.197614 9.397836 2.149836 34 H 3.952912 3.295474 3.912979 10.980891 2.195148 35 H 2.738021 5.317360 7.082617 9.225233 2.812756 36 H 4.021239 5.456666 6.766940 10.976569 2.751656 37 H 3.238778 6.383766 7.829337 10.089366 3.485770 38 H 3.776072 2.015969 4.111047 9.675009 1.926349 39 H 5.194598 3.553649 4.879479 11.387042 2.710233 40 H 7.559280 5.783919 5.201700 14.989970 4.703922 41 H 7.500485 5.188366 5.587223 13.842577 4.700080 42 H 6.358940 3.221439 2.149130 12.965879 3.907804 43 H 3.349202 7.289098 8.639029 7.721686 5.754775 44 H 7.204170 2.096201 2.144157 12.210353 4.889816 45 H 4.090536 8.336157 9.998923 5.623932 7.059579 46 H 2.444254 5.913176 8.072397 5.632475 4.789109 47 H 5.826171 9.776646 11.621658 3.490101 8.847804 48 H 4.831200 7.830665 10.031213 3.477397 7.185562 11 12 13 14 15 11 C 0.000000 12 C 2.536369 0.000000 13 C 2.515614 2.526037 0.000000 14 C 1.526005 3.889743 3.058819 0.000000 15 C 1.500104 2.869754 3.847141 2.481982 0.000000 16 C 3.163524 3.067769 1.389951 3.841931 4.478527 17 C 3.539675 3.650857 1.392514 3.580292 4.873939 18 C 3.659786 4.382274 5.857323 4.263122 2.213529 19 C 4.434569 4.371826 2.443493 4.854516 5.811250 20 C 4.712862 4.806092 2.431922 4.640471 6.127464 21 C 4.789570 2.522897 3.426913 5.992075 5.369984 22 C 3.901602 4.477423 6.139733 4.763975 2.429057 23 C 5.048437 5.068649 2.783746 5.161819 6.494702 24 C 4.919899 5.512395 6.985999 5.300480 3.573815 25 C 5.579252 3.463001 4.003801 6.490909 6.149308 26 C 6.145669 6.638039 8.277521 6.575202 4.714029 27 C 5.196677 5.782589 6.995018 5.330012 4.110658 28 C 7.333265 7.771513 9.375914 7.640607 5.958736 29 C 6.554773 7.052082 8.260163 6.593976 5.492044 30 C 7.512308 7.955651 9.371854 7.651910 6.287159 31 C 8.884031 9.280743 10.667820 8.951960 7.695474 32 H 1.090249 2.802085 2.627308 2.152583 2.108820 33 H 2.842544 1.088408 3.444908 4.163258 2.616268 34 H 2.716188 1.085456 2.894690 4.195565 3.008462 35 H 2.153974 4.160068 3.525554 1.087218 2.720431 36 H 2.163940 4.223674 2.684879 1.088650 3.432241 37 H 2.157392 4.685400 3.996953 1.088428 2.727269 38 H 3.217707 2.426629 2.676247 3.756226 3.739464 39 H 3.721862 3.898863 2.125830 3.569398 4.892394 40 H 5.150480 5.042607 3.415951 5.644176 6.458700 41 H 5.588453 5.718915 3.414115 5.331429 6.977330 42 H 4.939142 2.857877 3.746269 6.225945 5.509408 43 H 4.933138 5.337375 7.134205 5.807504 3.485090 44 H 6.433588 4.442531 4.787411 7.211672 7.003248 45 H 6.329126 6.798983 8.544216 6.886105 4.839129 46 H 4.545750 5.197674 6.151963 4.566330 3.705592 47 H 8.269241 8.665641 10.356649 8.614352 6.851260 48 H 7.016362 7.495400 8.508284 6.915642 6.121676 16 17 18 19 20 16 C 0.000000 17 C 2.366282 0.000000 18 C 6.610072 6.745756 0.000000 19 C 1.380385 2.780766 7.965564 0.000000 20 C 2.749318 1.388120 8.082892 2.421339 0.000000 21 C 3.412610 4.173343 6.815976 4.140544 4.796766 22 C 6.627362 7.225266 1.368524 7.980137 8.496316 23 C 2.357303 2.379732 8.592072 1.383175 1.382217 24 C 7.875699 7.714623 1.466287 9.221480 9.083743 25 C 4.539359 4.139924 7.322695 5.138119 4.776655 26 C 9.085940 9.070042 2.502242 10.447291 10.436521 27 C 8.067515 7.487175 2.474394 9.360520 8.855924 28 C 10.275127 10.056949 3.768010 11.627512 11.434538 29 C 9.382525 8.649130 3.750429 10.657152 10.005310 30 C 10.411979 9.872579 4.257593 11.726815 11.243110 31 C 11.753199 11.085676 5.684056 13.052414 12.444665 32 H 2.754887 3.826880 4.305536 3.972687 4.791492 33 H 4.119360 4.455217 3.606767 5.442304 5.706232 34 H 2.950159 4.202060 4.631888 4.235970 5.203806 35 H 4.563935 3.795428 4.048805 5.581547 4.954211 36 H 3.388429 2.943093 5.321443 4.165003 3.794504 37 H 4.559947 4.574355 4.308923 5.514489 5.522699 38 H 3.949026 2.842825 4.893706 4.995324 4.151903 39 H 3.343534 1.079547 6.525119 3.860275 2.141969 40 H 2.146529 3.859620 8.627213 1.078909 3.403474 41 H 3.828813 2.159202 8.841776 3.391959 1.079609 42 H 3.345451 4.679656 7.046804 4.007989 5.193827 43 H 7.540198 8.257962 2.210267 8.883967 9.516958 44 H 5.409165 4.656049 8.059655 5.881068 5.176213 45 H 9.210062 9.462741 2.731840 10.576041 10.805274 46 H 7.305399 6.529387 2.660747 8.552040 7.885410 47 H 11.204194 11.084000 4.640176 12.566246 12.460944 48 H 9.718042 8.728777 4.615060 10.935859 10.048899 21 22 23 24 25 21 C 0.000000 22 C 6.799919 0.000000 23 C 4.758789 8.799293 0.000000 24 C 7.857033 2.531202 9.733563 0.000000 25 C 2.086622 7.660630 5.219030 8.075232 0.000000 26 C 8.909222 3.018536 11.034276 1.399172 9.204084 27 C 8.046636 3.762704 9.679967 1.398889 7.918327 28 C 9.975453 4.397506 12.129496 2.417480 10.065088 29 C 9.210348 4.941712 10.905846 2.418385 8.899295 30 C 10.115153 5.200074 12.075051 2.791497 9.929426 31 C 11.361494 6.602989 13.339138 4.217979 11.031140 32 H 4.765651 4.219685 4.821895 5.678631 5.907929 33 H 3.240792 3.786812 6.090430 4.620922 3.877391 34 H 2.643765 4.405916 5.188360 5.906499 4.126915 35 H 6.313480 4.841893 5.712940 4.836461 6.492620 36 H 5.972560 5.783928 4.305285 6.352964 6.427595 37 H 6.861081 4.682519 5.912639 5.349762 7.508843 38 H 3.732809 5.605681 5.040946 5.585757 3.209982 39 H 4.656437 7.195428 3.362665 7.323730 4.210521 40 H 4.595902 8.493193 2.156719 9.946846 5.839084 41 H 5.626404 9.359961 2.137451 9.744697 5.283054 42 H 1.077038 6.827784 4.881686 8.202669 3.143152 43 H 7.521623 1.076375 9.766643 2.936988 8.450035 44 H 3.127467 8.507374 5.749558 8.682686 1.077029 45 H 9.038640 2.721832 11.281911 2.156330 9.555179 46 H 7.434376 4.024542 8.773956 2.139911 7.196522 47 H 10.828608 5.055898 13.118452 3.396853 10.978705 48 H 9.550761 5.879443 11.052106 3.398171 9.017843 26 27 28 29 30 26 C 0.000000 27 C 2.409798 0.000000 28 C 1.381259 2.782830 0.000000 29 C 2.784003 1.381939 2.422855 0.000000 30 C 2.404693 2.403765 1.399144 1.398040 0.000000 31 C 3.708259 3.708151 2.446548 2.446275 1.426482 32 H 6.796394 6.123792 8.059017 7.498130 8.369163 33 H 5.697881 4.923785 6.792960 6.155883 6.993436 34 H 6.919219 6.391412 8.146205 7.701698 8.494759 35 H 6.171155 4.614640 7.103347 5.795122 6.945313 36 H 7.647541 6.300804 8.694593 7.531022 8.646788 37 H 6.508537 5.521911 7.593800 6.762805 7.707637 38 H 6.904779 5.247267 7.760584 6.323830 7.510618 39 H 8.708240 6.917460 9.587253 7.987188 9.269931 40 H 11.115054 10.192537 12.343807 11.516379 12.531356 41 H 11.122343 9.385401 12.046355 10.455467 11.746322 42 H 9.187600 8.551629 10.334047 9.771208 10.602910 43 H 2.910695 4.303793 4.241825 5.301586 5.278414 44 H 9.815595 8.382198 10.573862 9.252439 10.318478 45 H 1.080486 3.394273 2.125801 3.864409 3.378869 46 H 3.383877 1.079629 3.862370 2.140585 3.386587 47 H 2.140027 3.862983 1.080168 3.401077 2.152788 48 H 3.864293 2.141587 3.401158 1.080302 2.151551 31 32 33 34 35 31 C 0.000000 32 H 9.766149 0.000000 33 H 8.307389 3.317603 0.000000 34 H 9.860586 2.564322 1.772511 0.000000 35 H 8.182737 3.051931 4.238865 4.687663 0.000000 36 H 9.918325 2.502982 4.716265 4.518289 1.770551 37 H 9.008900 2.477504 4.888096 4.822050 1.768485 38 H 8.678713 4.020009 2.545421 3.480989 3.457448 39 H 10.414682 4.277181 4.490053 4.653453 3.464072 40 H 13.883425 4.507436 6.120395 4.702819 6.463096 41 H 12.883821 5.760817 6.553964 6.205122 5.501621 42 H 11.895991 4.681946 3.634163 2.541298 6.703759 43 H 6.610878 5.152822 4.607524 5.168950 5.898886 44 H 11.330916 6.842373 4.763546 5.174752 7.101446 45 H 4.570194 6.827547 5.890707 6.913969 6.640589 46 H 4.583827 5.555389 4.449912 5.912301 3.753008 47 H 2.668025 8.934442 7.672875 8.972521 8.121675 48 H 2.667509 8.023109 6.651185 8.246746 6.006579 36 37 38 39 40 36 H 0.000000 37 H 1.767424 0.000000 38 H 3.932838 4.793497 0.000000 39 H 3.066373 4.617136 2.381950 0.000000 40 H 4.986273 6.181016 5.966949 4.939103 0.000000 41 H 4.443367 6.208074 4.706890 2.492348 4.286870 42 H 6.204268 6.984084 4.544822 5.321252 4.228104 43 H 6.824364 5.652701 6.584319 8.248328 9.330603 44 H 7.105327 8.263660 3.727365 4.568388 6.611118 45 H 7.966979 6.731081 7.416823 9.212603 11.156231 46 H 5.462342 4.899836 4.354052 5.903955 9.435111 47 H 9.681205 8.509155 8.782033 10.640514 13.245487 48 H 7.764788 7.161800 6.423065 7.962015 11.851542 41 42 43 44 45 41 H 0.000000 42 H 6.110064 0.000000 43 H 10.399529 7.480194 0.000000 44 H 5.483009 4.155964 9.300529 0.000000 45 H 11.563282 9.195862 2.253237 10.245534 0.000000 46 H 8.368606 8.002776 4.771438 7.631208 4.282317 47 H 13.094297 11.141152 4.690961 11.496487 2.448726 48 H 10.393860 10.200174 6.318535 9.257794 4.944677 46 47 48 46 H 0.000000 47 H 4.942533 0.000000 48 H 2.473281 4.292744 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890745 0.0624654 0.0603694 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3620157284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3221997582 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.001036 -0.002779 -0.002873 Rot= 1.000000 0.000244 -0.000027 -0.000087 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40737675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2503 2073. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2476 981. Error on total polarization charges = 0.01043 SCF Done: E(RPW6B95D3) = -1797.55904111 A.U. after 10 cycles NFock= 10 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 -0.000223632 0.000012497 0.000020397 2 9 -0.000042017 0.000037644 0.000168850 3 9 0.000309650 0.000042205 0.000097244 4 8 -0.000190591 -0.000301413 0.000110857 5 7 0.000037706 -0.000375548 0.000170325 6 7 -0.000052238 -0.000220203 0.000396498 7 7 -0.000337788 0.000280346 0.000181518 8 7 0.000589780 -0.000411856 -0.000180462 9 7 -0.000158540 -0.000173866 0.000445749 10 6 0.000267306 -0.000091633 -0.000236132 11 6 0.000054216 0.000097012 -0.000019406 12 6 -0.000084332 0.000161510 -0.000073937 13 6 -0.000036910 0.000040472 -0.000176922 14 6 0.000016276 0.000036347 -0.000174398 15 6 0.000214834 0.000019885 -0.000229781 16 6 -0.000033354 0.000072591 0.000020862 17 6 0.000098279 0.000045917 0.000215411 18 6 -0.000121828 0.000174292 -0.000105385 19 6 0.000109472 0.000008254 -0.000033005 20 6 -0.000001099 -0.000059478 0.000127596 21 6 -0.000058562 0.000220157 0.000029605 22 6 0.000163621 -0.000072844 0.000042539 23 6 -0.000417301 -0.000024957 -0.000235967 24 6 0.000160361 -0.000036087 -0.000049213 25 6 -0.000350237 0.000355347 -0.000158705 26 6 -0.000047100 0.000120693 -0.000242821 27 6 -0.000046175 -0.000051932 0.000054396 28 6 -0.000389500 -0.000039714 -0.000142249 29 6 0.000108660 -0.000080956 0.000361608 30 6 0.000227050 -0.000069847 0.000316721 31 6 0.000172313 0.000329901 -0.000857407 32 1 0.000118024 -0.000212492 0.000044428 33 1 0.000046726 -0.000025567 0.000015525 34 1 -0.000116662 -0.000091951 -0.000016522 35 1 -0.000043763 0.000040379 0.000145878 36 1 -0.000084027 0.000006034 -0.000020449 37 1 0.000016057 -0.000028899 -0.000008260 38 1 0.000146543 0.000236842 -0.000107109 39 1 0.000104250 -0.000017052 0.000021249 40 1 -0.000008738 0.000002388 -0.000048248 41 1 -0.000047017 0.000009729 0.000041827 42 1 -0.000070849 -0.000012295 0.000081343 43 1 0.000006942 0.000013146 -0.000059148 44 1 -0.000008853 0.000040190 -0.000013611 45 1 -0.000035226 -0.000027763 0.000099136 46 1 -0.000116911 -0.000034155 0.000059455 47 1 0.000076816 0.000033985 -0.000067501 48 1 0.000078369 0.000022741 -0.000012376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857407 RMS 0.000178648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750299 RMS 0.000129209 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-05 DEPred=-2.62D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 8.4853D-01 1.9845D-01 Trust test= 6.05D-01 RLast= 6.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00290 0.00391 0.00441 0.00680 Eigenvalues --- 0.01010 0.01185 0.01324 0.01453 0.01653 Eigenvalues --- 0.01720 0.01734 0.01781 0.01837 0.02024 Eigenvalues --- 0.02106 0.02120 0.02166 0.02183 0.02192 Eigenvalues --- 0.02221 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02271 0.02285 0.02287 0.02313 Eigenvalues --- 0.02314 0.02324 0.02337 0.02418 0.02525 Eigenvalues --- 0.02564 0.02595 0.02897 0.03950 0.04462 Eigenvalues --- 0.04802 0.05452 0.05675 0.05728 0.05775 Eigenvalues --- 0.05904 0.06465 0.07595 0.09162 0.12632 Eigenvalues --- 0.14154 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16098 0.16128 0.16794 Eigenvalues --- 0.16922 0.17493 0.18567 0.21982 0.22151 Eigenvalues --- 0.22377 0.22955 0.23304 0.23615 0.23788 Eigenvalues --- 0.24046 0.24255 0.24617 0.24809 0.24953 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25435 Eigenvalues --- 0.26433 0.27099 0.28828 0.29633 0.29926 Eigenvalues --- 0.30092 0.31400 0.32706 0.33733 0.34548 Eigenvalues --- 0.34944 0.34972 0.35013 0.35296 0.35457 Eigenvalues --- 0.35860 0.35924 0.35939 0.35987 0.36038 Eigenvalues --- 0.36076 0.36147 0.36192 0.36355 0.36470 Eigenvalues --- 0.36520 0.38716 0.41413 0.42128 0.42889 Eigenvalues --- 0.43519 0.43705 0.44933 0.46086 0.46380 Eigenvalues --- 0.47217 0.47346 0.47975 0.48028 0.48326 Eigenvalues --- 0.48427 0.48804 0.48875 0.49652 0.52658 Eigenvalues --- 0.53051 0.53750 0.55374 0.57217 0.59665 Eigenvalues --- 0.61765 0.65977 1.28839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.38775563D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75160 0.63256 -0.13434 -0.24982 Iteration 1 RMS(Cart)= 0.01469629 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00006363 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29357 0.00002 -0.00116 0.00035 -0.00080 3.29277 R2 3.23146 0.00023 -0.00131 0.00116 -0.00015 3.23131 R3 2.55456 0.00014 -0.00118 0.00082 -0.00036 2.55420 R4 2.53348 -0.00033 0.00166 -0.00121 0.00046 2.53393 R5 2.65824 -0.00005 0.00174 -0.00168 0.00006 2.65829 R6 1.83584 0.00020 -0.00004 0.00023 0.00019 1.83603 R7 2.55145 0.00030 0.00055 -0.00063 -0.00008 2.55138 R8 2.73079 0.00018 0.00068 0.00013 0.00082 2.73161 R9 2.52980 0.00001 -0.00122 0.00099 -0.00023 2.52957 R10 2.44849 -0.00034 0.00135 -0.00107 0.00028 2.44876 R11 2.60014 -0.00020 0.00090 -0.00118 -0.00028 2.59985 R12 2.49494 0.00003 -0.00037 0.00046 0.00009 2.49503 R13 2.49712 -0.00015 0.00187 -0.00173 0.00014 2.49726 R14 2.55568 -0.00034 0.00086 -0.00118 -0.00032 2.55535 R15 2.19156 -0.00037 0.00046 -0.00052 -0.00006 2.19150 R16 2.93487 0.00019 -0.00015 -0.00060 -0.00075 2.93412 R17 2.91667 0.00006 -0.00020 0.00044 0.00024 2.91691 R18 2.88455 -0.00010 0.00013 -0.00043 -0.00030 2.88425 R19 2.88373 -0.00000 0.00035 -0.00068 -0.00033 2.88340 R20 2.83479 0.00002 0.00040 -0.00052 -0.00012 2.83467 R21 2.06027 0.00005 -0.00071 0.00054 -0.00017 2.06010 R22 2.05679 0.00004 -0.00021 0.00021 -0.00001 2.05679 R23 2.05122 0.00005 -0.00011 0.00031 0.00020 2.05141 R24 2.62663 0.00011 0.00006 0.00039 0.00045 2.62707 R25 2.63147 -0.00028 0.00055 -0.00111 -0.00055 2.63092 R26 2.05454 -0.00012 0.00020 -0.00026 -0.00006 2.05448 R27 2.05725 0.00008 -0.00024 0.00039 0.00014 2.05739 R28 2.05683 0.00003 -0.00014 0.00020 0.00006 2.05690 R29 2.60855 0.00001 0.00012 0.00004 0.00015 2.60870 R30 2.62317 0.00005 0.00021 0.00003 0.00024 2.62341 R31 2.04005 0.00005 -0.00022 0.00029 0.00007 2.04012 R32 2.58614 0.00001 -0.00002 0.00021 0.00019 2.58633 R33 2.77088 0.00003 0.00003 -0.00015 -0.00012 2.77076 R34 2.61382 0.00001 -0.00002 -0.00022 -0.00023 2.61359 R35 2.03884 -0.00003 0.00011 -0.00018 -0.00007 2.03877 R36 2.61201 -0.00011 0.00006 -0.00036 -0.00030 2.61171 R37 2.04016 -0.00002 0.00008 -0.00019 -0.00011 2.04005 R38 2.03531 0.00009 -0.00008 0.00010 0.00002 2.03533 R39 2.03405 -0.00004 0.00020 -0.00032 -0.00012 2.03393 R40 2.64405 -0.00019 0.00079 -0.00082 -0.00004 2.64402 R41 2.64352 -0.00022 0.00088 -0.00145 -0.00056 2.64295 R42 2.03529 0.00004 0.00015 -0.00017 -0.00003 2.03527 R43 2.61020 -0.00001 -0.00011 0.00023 0.00012 2.61032 R44 2.04182 0.00010 -0.00044 0.00047 0.00004 2.04186 R45 2.61149 0.00009 -0.00030 0.00061 0.00030 2.61179 R46 2.04020 0.00007 -0.00036 0.00051 0.00015 2.04035 R47 2.64400 -0.00015 0.00077 -0.00111 -0.00033 2.64366 R48 2.04122 0.00003 -0.00011 0.00007 -0.00004 2.04118 R49 2.64191 -0.00019 0.00051 -0.00066 -0.00015 2.64177 R50 2.04148 0.00002 -0.00006 -0.00004 -0.00009 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Maximum Force 0.000750 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.081448 0.000006 NO RMS Displacement 0.014684 0.000004 NO Predicted change in Energy=-1.481464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750269 -1.591081 2.602869 2 9 0 -3.553803 -0.935578 1.737995 3 9 0 -6.928274 -0.944986 -1.495530 4 8 0 -0.778389 0.297199 -1.219467 5 7 0 -2.173921 1.988899 0.792401 6 7 0 1.560345 -1.042372 0.239420 7 7 0 -1.965647 2.720822 -0.322839 8 7 0 -3.789822 3.458669 0.773953 9 7 0 8.650305 0.810596 -1.734015 10 6 0 -1.500682 -0.191511 -0.115709 11 6 0 -0.866623 -1.551665 0.282698 12 6 0 -1.368025 0.816023 1.046124 13 6 0 -2.967066 -0.398407 -0.485093 14 6 0 -0.783977 -2.492107 -0.916008 15 6 0 0.491303 -1.371030 0.893872 16 6 0 -3.928203 -0.763126 0.450758 17 6 0 -3.407960 -0.226144 -1.794376 18 6 0 2.655859 -0.942028 1.065594 19 6 0 -5.261354 -0.953241 0.147029 20 6 0 -4.736974 -0.406623 -2.152685 21 6 0 -3.269225 2.431353 1.421984 22 6 0 2.401189 -1.202768 2.384796 23 6 0 -5.639593 -0.767473 -1.170262 24 6 0 3.950285 -0.571751 0.484936 25 6 0 -2.959528 3.589168 -0.285349 26 6 0 5.126724 -0.587563 1.242149 27 6 0 4.017223 -0.193644 -0.859910 28 6 0 6.336077 -0.231375 0.677659 29 6 0 5.221473 0.163488 -1.436485 30 6 0 6.389232 0.146948 -0.668133 31 6 0 7.635968 0.513247 -1.256955 32 1 0 -1.521523 -1.982183 1.040463 33 1 0 -0.324150 1.114448 1.122890 34 1 0 -1.689548 0.391536 1.992102 35 1 0 -0.109569 -2.080988 -1.663089 36 1 0 -1.766780 -2.627942 -1.364306 37 1 0 -0.408518 -3.464673 -0.603125 38 1 0 -1.016647 1.233964 -1.317867 39 1 0 -2.681186 0.049913 -2.543439 40 1 0 -5.972135 -1.231841 0.909350 41 1 0 -5.071244 -0.272637 -3.170399 42 1 0 -3.636079 1.987049 2.331956 43 1 0 3.077747 -1.185328 3.221703 44 1 0 -3.081275 4.340982 -1.046871 45 1 0 5.102682 -0.887715 2.279850 46 1 0 3.108971 -0.183241 -1.443638 47 1 0 7.239564 -0.248092 1.269394 48 1 0 5.264101 0.455622 -2.475613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438776 0.000000 3 F 8.727791 4.673630 0.000000 4 O 4.529090 4.239015 6.280153 0.000000 5 N 4.964367 3.369093 6.037067 2.976066 0.000000 6 N 2.557967 5.330258 8.664652 3.064716 4.841398 7 N 5.876094 4.487599 6.280209 2.843848 1.350130 8 N 7.032591 4.504941 5.864522 4.799723 2.184422 9 N 9.326692 12.807976 15.679001 9.456670 11.177435 10 C 3.796874 2.864465 5.650697 1.406708 2.456034 11 C 2.828266 3.117433 6.346161 2.383817 3.808466 12 C 3.564376 2.885207 6.362195 2.397864 1.445504 13 C 4.977606 2.361130 4.124428 2.411116 2.821400 14 C 3.943128 4.139861 6.362532 2.805771 4.992997 15 C 1.742457 4.155123 7.806463 2.976795 4.289853 16 C 5.215860 1.351626 3.580717 3.719579 3.281443 17 C 6.204006 3.605858 3.605364 2.742089 3.622248 18 C 2.532934 6.245964 9.920431 4.307115 5.656124 19 C 6.525151 2.333926 2.340233 4.850555 4.313343 20 C 7.357179 4.100863 2.350209 4.127549 4.580534 21 C 5.807822 3.393682 5.770632 4.211430 1.338593 22 C 1.709935 5.995972 10.107535 5.034911 5.801215 23 C 7.466270 3.582839 1.340898 4.976671 4.843605 24 C 3.970488 7.616684 11.063661 5.101022 6.645101 25 C 6.995668 4.992034 6.146059 4.057955 2.083166 26 C 4.691691 8.701639 12.367118 6.458538 7.754988 27 C 4.961517 8.038658 10.989651 4.834057 6.769335 28 C 6.062712 9.971456 13.460126 7.382012 8.795615 29 C 6.275871 9.396315 12.200350 6.005274 7.936744 30 C 6.746710 10.287141 13.387788 7.190364 8.879951 31 C 8.169411 11.673894 14.639006 8.417213 10.129725 32 H 2.784800 2.389999 6.061353 3.294710 4.031954 33 H 3.265670 3.874484 7.396746 2.522076 2.072569 34 H 3.202579 2.302445 6.433826 3.339653 2.055594 35 H 4.379239 4.974141 6.914717 2.509959 5.182177 36 H 4.811351 3.960027 5.430522 3.091010 5.111982 37 H 3.889927 4.665831 7.046447 3.829930 5.899626 38 H 5.145390 4.525745 6.302914 0.971585 2.522387 39 H 6.399393 4.479210 4.486166 2.331242 3.891633 40 H 6.941742 2.573470 2.603832 5.817630 4.981292 41 H 8.304152 5.180197 2.589555 4.749679 5.404887 42 H 5.667138 2.983506 5.838238 4.861541 2.123237 43 H 2.442282 6.800090 11.064832 6.065613 6.599791 44 H 7.949258 5.985052 6.553026 4.656743 3.120658 45 H 4.420697 8.673560 12.609547 6.945231 7.964695 46 H 4.890778 7.421682 10.066242 3.923346 6.134086 47 H 6.759639 10.825387 14.451923 8.413045 9.687381 48 H 7.096101 9.871442 12.311631 6.173709 8.267709 6 7 8 9 10 6 N 0.000000 7 N 5.187523 0.000000 8 N 7.012089 2.252773 0.000000 9 N 7.589168 10.878365 12.963755 0.000000 10 C 3.196869 2.956481 4.399486 10.327908 0.000000 11 C 2.480207 4.452940 5.821500 10.010961 1.552668 12 C 3.560865 2.420635 3.594823 10.396929 1.543561 13 C 4.630017 3.280054 4.139947 11.746693 1.526280 14 C 2.988745 5.377995 6.877704 10.029091 2.539072 15 C 1.295830 4.925469 6.455107 8.845033 2.525574 16 C 5.499710 4.072834 4.236409 12.863464 2.557437 17 C 5.430158 3.595872 4.507769 12.102902 2.541029 18 C 1.375783 6.058262 7.810121 6.844187 4.385839 19 C 6.822907 4.957943 4.692908 14.148629 3.846025 20 C 6.766283 4.561744 4.939918 13.449021 3.830030 21 C 6.065474 2.197161 1.321493 12.436333 3.517337 22 C 2.309845 6.464913 7.915328 7.750464 4.743392 23 C 7.341790 5.136556 5.006186 14.387818 4.309802 24 C 2.448178 6.818489 8.731384 5.378180 5.497127 25 C 6.492750 1.320314 1.352234 12.025278 4.055926 26 C 3.732475 7.980997 9.802856 4.819546 6.776662 27 C 2.822253 6.676623 8.772619 4.820582 5.567865 28 C 4.863885 8.867642 10.777732 3.501075 7.876917 29 C 4.203167 7.709400 9.846201 3.502023 6.859872 30 C 5.055322 8.749174 10.800937 2.586308 7.916469 31 C 6.447656 9.896310 11.972834 1.159691 9.234582 32 H 3.320064 4.916716 5.900769 10.907036 2.131590 33 H 2.997285 2.713868 4.198572 9.423114 2.150322 34 H 3.961034 3.295566 3.911821 10.998733 2.195104 35 H 2.736216 5.319650 7.083165 9.225058 2.810641 36 H 4.019420 5.452841 6.761041 10.976152 2.750636 37 H 3.233241 6.384635 7.827019 10.080631 3.484822 38 H 3.774618 2.025198 4.124987 9.685163 1.926513 39 H 5.189218 3.546380 4.884033 11.385803 2.710303 40 H 7.564586 5.761405 5.175104 14.999156 4.703926 41 H 7.496488 5.168571 5.578763 13.838985 4.699640 42 H 6.368588 3.221289 2.148645 12.995052 3.911151 43 H 3.349172 7.297781 8.644171 7.719861 5.752218 44 H 7.223551 2.096131 2.143808 12.270525 4.889666 45 H 4.090895 8.352054 10.011763 5.619698 7.058883 46 H 2.443160 5.953278 8.110151 5.637235 4.797121 47 H 5.826255 9.802324 11.646153 3.483027 8.849498 48 H 4.830445 7.876218 10.077275 3.484589 7.193762 11 12 13 14 15 11 C 0.000000 12 C 2.537749 0.000000 13 C 2.516220 2.525153 0.000000 14 C 1.525831 3.890347 3.055347 0.000000 15 C 1.500042 2.874627 3.848097 2.481697 0.000000 16 C 3.165961 3.066380 1.390188 3.839737 4.483071 17 C 3.539722 3.649094 1.392223 3.576507 4.872545 18 C 3.659571 4.391214 5.858108 4.261685 2.213331 19 C 4.437361 4.369974 2.443599 4.852325 5.815959 20 C 4.714003 4.803859 2.431770 4.637327 6.127517 21 C 4.789039 2.522920 3.425753 5.990253 5.373881 22 C 3.901172 4.480461 6.140148 4.764766 2.428752 23 C 5.050474 5.066174 2.783535 5.159071 6.497139 24 C 4.919729 5.524968 6.987184 5.297513 3.573603 25 C 5.579523 3.463529 3.992581 6.489427 6.156489 26 C 6.145750 6.647574 8.278198 6.574292 4.714048 27 C 5.196319 5.801146 6.997336 5.323308 4.110244 28 C 7.333352 7.783700 9.377012 7.638446 5.958770 29 C 6.554560 7.071820 8.262750 6.586996 5.491796 30 C 7.512443 7.972538 9.373965 7.647286 6.287264 31 C 8.884168 9.298802 10.670107 8.946724 7.695635 32 H 1.090159 2.802419 2.631590 2.152157 2.108664 33 H 2.847518 1.088405 3.443740 4.168428 2.625836 34 H 2.715749 1.085560 2.896991 4.194349 3.011455 35 H 2.153927 4.161276 3.519096 1.087186 2.720870 36 H 2.163626 4.222567 2.680397 1.088726 3.431928 37 H 2.157346 4.686687 3.995258 1.088462 2.726539 38 H 3.216216 2.426230 2.676244 3.754895 3.735197 39 H 3.720852 3.898240 2.125913 3.565081 4.888647 40 H 5.153759 5.040861 3.416069 5.642445 6.464955 41 H 5.589152 5.716474 3.413832 5.328131 6.976151 42 H 4.938809 2.858099 3.751498 6.224676 5.511811 43 H 4.932546 5.338861 7.134377 5.808721 3.484677 44 H 6.433951 4.443106 4.773934 7.210119 7.011197 45 H 6.329459 6.804032 8.544306 6.887695 4.839354 46 H 4.545126 5.219285 6.154943 4.556786 3.704994 47 H 8.269410 8.675988 10.357418 8.613292 6.851353 48 H 7.015929 7.517820 8.511383 6.906571 6.121249 16 17 18 19 20 16 C 0.000000 17 C 2.366353 0.000000 18 C 6.615126 6.742537 0.000000 19 C 1.380465 2.780790 7.970328 0.000000 20 C 2.749385 1.388250 8.080715 2.421250 0.000000 21 C 3.403268 4.174507 6.827396 4.129112 4.794440 22 C 6.632872 7.222568 1.368626 7.986515 8.495644 23 C 2.357240 2.379651 8.593255 1.383052 1.382060 24 C 7.880886 7.710932 1.466223 9.225725 9.080351 25 C 4.519142 4.127330 7.340936 5.110658 4.755271 26 C 9.091140 9.065976 2.502397 10.452041 10.433128 27 C 8.072915 7.483824 2.474056 9.363915 8.851700 28 C 10.280549 10.052723 3.768226 11.631984 11.430398 29 C 9.388124 8.645635 3.750325 10.660406 10.000432 30 C 10.417755 9.868768 4.257905 11.730773 11.238452 31 C 11.759058 11.081690 5.684500 13.056135 12.439380 32 H 2.761515 3.831270 4.305005 3.980362 4.797678 33 H 4.119010 4.451686 3.621164 5.440921 5.702286 34 H 2.953060 4.203794 4.638897 4.239164 5.206066 35 H 4.559284 3.786432 4.048522 5.575771 4.945309 36 H 3.382860 2.940589 5.320381 4.159423 3.791814 37 H 4.560395 4.572067 4.305666 5.515436 5.521625 38 H 3.948869 2.842069 4.889082 4.994730 4.150817 39 H 3.343844 1.079584 6.518674 3.860337 2.141816 40 H 2.146545 3.859605 8.634273 1.078870 3.403332 41 H 3.828824 2.159193 8.837411 3.391856 1.079550 42 H 3.344802 4.687949 7.054902 4.007583 5.201311 43 H 7.545842 8.255027 2.210428 8.890899 9.516317 44 H 5.386288 4.639410 8.080063 5.848669 5.148195 45 H 9.215096 9.458754 2.732090 10.581420 10.802669 46 H 7.310733 6.526503 2.660321 8.554850 7.881085 47 H 11.209569 11.079572 4.640413 12.570993 12.456854 48 H 9.723551 8.725453 4.614813 10.938388 10.043368 21 22 23 24 25 21 C 0.000000 22 C 6.803487 0.000000 23 C 4.750881 8.802392 0.000000 24 C 7.875152 2.531275 9.733640 0.000000 25 C 2.086008 7.670046 5.190967 8.102598 0.000000 26 C 8.924021 3.018718 11.034748 1.399153 9.228531 27 C 8.074031 3.762714 9.678827 1.398590 7.957062 28 C 9.995297 4.397870 12.129257 2.417643 10.096147 29 C 9.241537 4.941948 10.904142 2.418337 8.943666 30 C 10.142627 5.200634 12.073977 2.791873 9.969689 31 C 11.392062 6.603784 13.337476 4.218490 11.075641 32 H 4.762281 4.219288 4.829216 5.677905 5.904709 33 H 3.239933 3.793332 6.087209 4.639079 3.879766 34 H 2.642209 4.407963 5.191022 5.916687 4.126073 35 H 6.313662 4.843610 5.705205 4.834689 6.493928 36 H 5.968016 5.784363 4.300892 6.350784 6.421779 37 H 6.859142 4.683839 5.912755 5.343411 7.507683 38 H 3.743612 5.597229 5.039759 5.584005 3.223021 39 H 4.662791 7.189384 3.362425 7.316688 4.207465 40 H 4.581212 8.502372 2.156620 9.953404 5.809064 41 H 5.625728 9.357488 2.137388 9.738528 5.262736 42 H 1.077050 6.828347 4.885385 8.216560 3.142418 43 H 7.523525 1.076312 9.770158 2.937293 8.458363 44 H 3.126860 8.518622 5.714589 8.713451 1.077016 45 H 9.046600 2.721826 11.283360 2.156286 9.571936 46 H 7.465204 4.024587 8.772311 2.139660 7.238741 47 H 10.846075 5.056224 13.118474 3.396981 11.007418 48 H 9.587097 5.879634 11.049454 3.398008 9.068871 26 27 28 29 30 26 C 0.000000 27 C 2.409318 0.000000 28 C 1.381323 2.782557 0.000000 29 C 2.783547 1.382100 2.422367 0.000000 30 C 2.404705 2.403998 1.398967 1.397963 0.000000 31 C 3.708585 3.708456 2.446816 2.446292 1.426617 32 H 6.795942 6.122744 8.058463 7.497144 8.368545 33 H 5.711662 4.948749 6.809412 6.181315 7.015220 34 H 6.926949 6.406531 8.156373 7.718123 8.509016 35 H 6.171668 4.608425 7.102571 5.788699 6.941761 36 H 7.647035 6.295627 8.693069 7.525488 8.643217 37 H 6.505513 5.509334 7.588424 6.749433 7.697885 38 H 6.900191 5.252393 7.758342 6.330413 7.513374 39 H 8.700603 6.911026 9.579437 7.980618 9.262757 40 H 11.122522 10.197814 12.350979 11.521577 12.537659 41 H 11.116127 9.377891 12.038946 10.446850 11.737968 42 H 9.197989 8.574174 10.349009 9.797078 10.625128 43 H 2.911058 4.304139 4.242510 5.302224 5.279366 44 H 9.843851 8.425347 10.609758 9.302628 10.364549 45 H 1.080507 3.393825 2.125809 3.863973 3.378808 46 H 3.383526 1.079708 3.862179 2.140779 3.386819 47 H 2.140111 3.862690 1.080147 3.400569 2.152470 48 H 3.863788 2.141670 3.400621 1.080253 2.151322 31 32 33 34 35 31 C 0.000000 32 H 9.765497 0.000000 33 H 8.329981 3.321087 0.000000 34 H 9.876053 2.562887 1.772694 0.000000 35 H 8.178529 3.051650 4.244824 4.687230 0.000000 36 H 9.914144 2.502013 4.719408 4.515383 1.770531 37 H 8.998060 2.477486 4.894343 4.821471 1.768468 38 H 8.682792 4.019978 2.539907 3.481145 3.454110 39 H 10.407371 4.280022 4.486738 4.655231 3.453834 40 H 13.889516 4.515324 6.119673 4.706193 6.458186 41 H 12.874475 5.766665 6.549140 6.207125 5.491842 42 H 11.921048 4.679113 3.632099 2.539713 6.704146 43 H 6.612178 5.152288 4.611604 5.169673 5.901049 44 H 11.382223 6.839021 4.766563 5.174011 7.102990 45 H 4.570473 6.827447 5.898959 6.917634 6.643661 46 H 4.584064 5.554136 4.478547 5.929625 3.742807 47 H 2.668185 8.933987 7.686855 8.981117 8.122113 48 H 2.667246 8.021868 6.679208 8.265459 5.997576 36 37 38 39 40 36 H 0.000000 37 H 1.767595 0.000000 38 H 3.934358 4.791437 0.000000 39 H 3.065518 4.613258 2.382162 0.000000 40 H 4.980323 6.182795 5.966368 4.939128 0.000000 41 H 4.441724 6.206529 4.705474 2.491885 4.286727 42 H 6.201190 6.982343 4.555191 5.332334 4.224004 43 H 6.825105 5.654977 6.574551 8.241844 9.340744 44 H 7.098913 8.262493 3.740279 4.562133 6.575730 45 H 7.968549 6.732428 7.408864 9.204991 11.164598 46 H 5.454889 4.883338 4.364059 5.898292 9.439417 47 H 9.680614 8.505638 8.778121 10.632393 13.253164 48 H 7.757362 7.145176 6.433815 7.955928 11.855737 41 42 43 44 45 41 H 0.000000 42 H 6.118969 0.000000 43 H 10.397020 7.478708 0.000000 44 H 5.454798 4.155151 9.310982 0.000000 45 H 11.558213 9.199615 2.253002 10.265647 0.000000 46 H 8.360958 8.028758 4.771850 7.677576 4.282001 47 H 13.086953 11.153676 4.691549 11.530152 2.448756 48 H 10.384240 10.230893 6.319198 9.315719 4.944193 46 47 48 46 H 0.000000 47 H 4.942321 0.000000 48 H 2.473399 4.292172 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898198 0.0623012 0.0603305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3380886832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2982600499 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000240 0.000052 -0.000650 Rot= 1.000000 0.000065 0.000040 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3650 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2605 2158. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55904921 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000166006 -0.000025834 0.000152154 2 9 0.000118218 -0.000001853 0.000242331 3 9 0.000449397 0.000068283 0.000130185 4 8 -0.000236946 0.000270540 -0.000001966 5 7 0.000223692 -0.000340786 0.000183453 6 7 -0.000219952 -0.000312135 0.000481840 7 7 -0.000276665 0.000073942 0.000100255 8 7 0.000768321 -0.000578950 -0.000058007 9 7 -0.000305758 -0.000066181 0.000061059 10 6 0.000297536 0.000160819 -0.000298185 11 6 0.000057618 -0.000034553 0.000029553 12 6 -0.000246559 0.000197792 0.000067286 13 6 -0.000153571 -0.000060067 0.000137248 14 6 -0.000034450 -0.000112040 -0.000250755 15 6 0.000191076 0.000237122 -0.000384432 16 6 -0.000069363 0.000070755 -0.000240180 17 6 -0.000072530 -0.000044939 -0.000061872 18 6 -0.000072784 0.000117916 0.000036197 19 6 0.000261792 0.000026037 0.000072968 20 6 0.000151351 -0.000050125 0.000135128 21 6 -0.000391921 0.000171895 0.000302729 22 6 0.000177546 -0.000008818 -0.000022646 23 6 -0.000689252 -0.000077363 -0.000341142 24 6 0.000221198 -0.000072580 0.000069553 25 6 -0.000156355 0.000497432 -0.000441717 26 6 0.000027182 0.000117414 -0.000198624 27 6 -0.000005163 0.000045814 -0.000268184 28 6 -0.000304901 -0.000072884 0.000038876 29 6 -0.000048240 -0.000113710 0.000409349 30 6 -0.000011773 0.000068347 -0.000265303 31 6 0.000450018 0.000097303 -0.000007461 32 1 -0.000031276 -0.000161893 0.000110935 33 1 0.000063426 -0.000048868 0.000018634 34 1 -0.000053845 -0.000094312 -0.000042614 35 1 -0.000030183 0.000035890 0.000146101 36 1 -0.000013273 -0.000019951 -0.000002853 37 1 0.000003289 -0.000008814 -0.000016196 38 1 0.000037464 0.000001008 -0.000138452 39 1 0.000110439 0.000038473 0.000089856 40 1 -0.000029007 0.000005927 -0.000030472 41 1 -0.000069344 0.000009898 0.000010943 42 1 -0.000039491 -0.000071414 0.000039884 43 1 0.000052788 -0.000000142 -0.000038758 44 1 0.000009372 0.000048311 -0.000040432 45 1 -0.000017650 -0.000015633 0.000089126 46 1 -0.000056267 -0.000022430 0.000077958 47 1 0.000075931 0.000025728 -0.000032531 48 1 0.000054869 0.000029630 -0.000050822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768321 RMS 0.000193317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638857 RMS 0.000112016 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.10D-06 DEPred=-1.48D-05 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1119D-01 Trust test= 5.47D-01 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00229 0.00329 0.00365 0.00439 0.00589 Eigenvalues --- 0.01015 0.01184 0.01323 0.01455 0.01662 Eigenvalues --- 0.01720 0.01745 0.01783 0.01844 0.02019 Eigenvalues --- 0.02113 0.02121 0.02181 0.02188 0.02207 Eigenvalues --- 0.02224 0.02226 0.02229 0.02229 0.02256 Eigenvalues --- 0.02261 0.02277 0.02285 0.02290 0.02314 Eigenvalues --- 0.02319 0.02332 0.02371 0.02436 0.02524 Eigenvalues --- 0.02574 0.02611 0.03537 0.03962 0.04798 Eigenvalues --- 0.05313 0.05472 0.05676 0.05739 0.05842 Eigenvalues --- 0.06001 0.06482 0.07688 0.09267 0.12643 Eigenvalues --- 0.15416 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16099 0.16161 0.16811 Eigenvalues --- 0.17220 0.17726 0.18557 0.22025 0.22223 Eigenvalues --- 0.22405 0.22994 0.23432 0.23631 0.23945 Eigenvalues --- 0.24066 0.24453 0.24836 0.24925 0.24971 Eigenvalues --- 0.24999 0.25000 0.25000 0.25140 0.26383 Eigenvalues --- 0.26773 0.27338 0.29063 0.29644 0.29919 Eigenvalues --- 0.30786 0.31463 0.32926 0.33987 0.34704 Eigenvalues --- 0.34950 0.34972 0.35003 0.35282 0.35441 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36039 Eigenvalues --- 0.36054 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36712 0.39327 0.41331 0.42134 0.42893 Eigenvalues --- 0.43514 0.43853 0.45028 0.46118 0.46545 Eigenvalues --- 0.47257 0.47515 0.47975 0.48025 0.48103 Eigenvalues --- 0.48383 0.48837 0.49120 0.49592 0.52766 Eigenvalues --- 0.53194 0.53735 0.55580 0.57343 0.60536 Eigenvalues --- 0.62005 0.66306 1.28724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.39163351D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89672 0.31076 -0.28305 -0.06917 0.14474 Iteration 1 RMS(Cart)= 0.00575823 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29277 0.00019 0.00037 0.00028 0.00065 3.29342 R2 3.23131 0.00026 0.00049 0.00022 0.00071 3.23202 R3 2.55420 0.00026 0.00044 0.00009 0.00053 2.55473 R4 2.53393 -0.00047 -0.00062 -0.00019 -0.00081 2.53312 R5 2.65829 0.00010 -0.00086 0.00066 -0.00020 2.65809 R6 1.83603 0.00000 0.00002 -0.00000 0.00002 1.83605 R7 2.55138 0.00031 -0.00044 0.00074 0.00030 2.55167 R8 2.73161 -0.00024 -0.00020 -0.00029 -0.00049 2.73111 R9 2.52957 0.00005 0.00059 -0.00031 0.00028 2.52986 R10 2.44876 -0.00045 -0.00053 -0.00012 -0.00065 2.44811 R11 2.59985 -0.00009 -0.00048 0.00028 -0.00021 2.59965 R12 2.49503 -0.00008 0.00021 -0.00023 -0.00001 2.49502 R13 2.49726 -0.00018 -0.00091 0.00042 -0.00048 2.49677 R14 2.55535 -0.00006 -0.00045 0.00025 -0.00020 2.55515 R15 2.19150 -0.00031 -0.00020 -0.00000 -0.00020 2.19130 R16 2.93412 0.00030 -0.00036 0.00122 0.00085 2.93497 R17 2.91691 -0.00002 -0.00009 0.00012 0.00003 2.91694 R18 2.88425 -0.00004 -0.00008 0.00003 -0.00005 2.88420 R19 2.88340 0.00015 -0.00022 0.00044 0.00022 2.88363 R20 2.83467 0.00011 -0.00030 0.00043 0.00013 2.83480 R21 2.06010 0.00016 0.00028 0.00009 0.00037 2.06047 R22 2.05679 0.00005 0.00009 0.00001 0.00011 2.05690 R23 2.05141 0.00001 0.00015 -0.00016 -0.00002 2.05140 R24 2.62707 -0.00015 -0.00001 -0.00019 -0.00021 2.62687 R25 2.63092 -0.00009 -0.00029 0.00016 -0.00013 2.63079 R26 2.05448 -0.00011 -0.00003 -0.00018 -0.00021 2.05428 R27 2.05739 0.00001 0.00008 -0.00002 0.00007 2.05746 R28 2.05690 0.00001 0.00007 -0.00005 0.00003 2.05692 R29 2.60870 -0.00006 -0.00002 -0.00008 -0.00010 2.60860 R30 2.62341 -0.00001 -0.00005 -0.00004 -0.00009 2.62332 R31 2.04012 0.00002 0.00008 -0.00001 0.00007 2.04019 R32 2.58633 -0.00007 0.00006 -0.00015 -0.00009 2.58624 R33 2.77076 0.00010 -0.00008 0.00023 0.00016 2.77091 R34 2.61359 0.00015 -0.00005 0.00025 0.00020 2.61379 R35 2.03877 -0.00000 -0.00006 0.00005 -0.00001 2.03876 R36 2.61171 -0.00002 -0.00007 0.00009 0.00002 2.61174 R37 2.04005 0.00001 -0.00006 0.00008 0.00002 2.04008 R38 2.03533 0.00007 0.00000 0.00013 0.00013 2.03546 R39 2.03393 0.00000 -0.00012 0.00011 -0.00001 2.03392 R40 2.64402 -0.00013 -0.00034 0.00005 -0.00029 2.64372 R41 2.64295 0.00004 -0.00053 0.00052 -0.00001 2.64294 R42 2.03527 0.00007 -0.00012 0.00020 0.00009 2.03535 R43 2.61032 -0.00010 0.00010 -0.00021 -0.00011 2.61021 R44 2.04186 0.00009 0.00018 0.00003 0.00021 2.04207 R45 2.61179 -0.00006 0.00020 -0.00025 -0.00005 2.61174 R46 2.04035 0.00000 0.00020 -0.00015 0.00005 2.04040 R47 2.64366 0.00001 -0.00042 0.00034 -0.00008 2.64358 R48 2.04118 0.00005 0.00003 0.00006 0.00009 2.04128 R49 2.64177 -0.00012 -0.00024 0.00003 -0.00021 2.64156 R50 2.04138 0.00006 -0.00001 0.00012 0.00011 2.04149 R51 2.69592 0.00011 0.00041 -0.00015 0.00026 2.69617 A1 1.56053 -0.00001 -0.00047 0.00037 -0.00010 1.56043 A2 1.86347 0.00025 -0.00022 0.00126 0.00103 1.86450 A3 2.09307 -0.00006 -0.00031 0.00025 -0.00006 2.09301 A4 1.91298 -0.00007 -0.00021 -0.00002 -0.00023 1.91275 A5 2.26768 0.00013 0.00043 -0.00009 0.00034 2.26802 A6 1.95211 0.00031 0.00024 0.00050 0.00074 1.95285 A7 1.78950 0.00028 -0.00086 0.00160 0.00074 1.79024 A8 1.78982 0.00064 -0.00109 0.00246 0.00137 1.79120 A9 1.87129 0.00019 -0.00111 0.00222 0.00111 1.87240 A10 1.89621 0.00006 -0.00055 0.00116 0.00062 1.89683 A11 1.92891 -0.00008 0.00010 -0.00050 -0.00039 1.92852 A12 1.92151 -0.00018 0.00075 -0.00137 -0.00062 1.92089 A13 1.91314 -0.00002 0.00017 -0.00086 -0.00069 1.91245 A14 1.93180 0.00003 0.00058 -0.00056 0.00002 1.93182 A15 1.93956 -0.00000 -0.00087 0.00067 -0.00019 1.93937 A16 1.94845 -0.00006 -0.00053 0.00038 -0.00015 1.94829 A17 1.85353 0.00004 0.00049 -0.00025 0.00023 1.85376 A18 1.92333 0.00009 -0.00052 0.00073 0.00022 1.92355 A19 1.91262 -0.00003 0.00105 -0.00087 0.00018 1.91280 A20 1.88406 -0.00004 0.00050 -0.00078 -0.00028 1.88379 A21 1.92793 0.00010 0.00019 0.00043 0.00062 1.92855 A22 1.90140 -0.00003 0.00023 0.00001 0.00023 1.90163 A23 1.88085 0.00004 0.00021 0.00006 0.00027 1.88112 A24 1.89071 -0.00004 -0.00094 0.00035 -0.00059 1.89012 A25 1.95543 -0.00011 0.00007 -0.00064 -0.00057 1.95486 A26 1.90691 0.00004 0.00026 -0.00020 0.00006 1.90697 A27 2.13753 -0.00001 0.00065 -0.00002 0.00063 2.13817 A28 2.11190 -0.00006 -0.00059 -0.00009 -0.00068 2.11122 A29 2.03375 0.00008 -0.00006 0.00010 0.00005 2.03380 A30 1.91811 -0.00017 -0.00095 -0.00012 -0.00108 1.91703 A31 1.92996 0.00004 -0.00008 0.00027 0.00020 1.93015 A32 1.92152 0.00004 0.00033 -0.00009 0.00023 1.92175 A33 1.90096 0.00007 0.00026 0.00010 0.00037 1.90133 A34 1.89804 0.00004 0.00015 -0.00000 0.00015 1.89820 A35 1.89470 -0.00002 0.00030 -0.00016 0.00014 1.89484 A36 1.98752 -0.00014 0.00022 -0.00059 -0.00038 1.98714 A37 2.11642 0.00012 0.00016 0.00032 0.00048 2.11689 A38 2.17924 0.00002 -0.00039 0.00028 -0.00010 2.17914 A39 2.07496 -0.00004 0.00023 -0.00014 0.00009 2.07505 A40 2.04820 0.00009 -0.00019 0.00022 0.00004 2.04823 A41 2.15999 -0.00005 -0.00004 -0.00009 -0.00012 2.15987 A42 2.12917 -0.00001 -0.00001 0.00002 0.00001 2.12918 A43 2.06117 -0.00014 -0.00064 -0.00027 -0.00090 2.06027 A44 2.09282 0.00015 0.00064 0.00025 0.00090 2.09371 A45 2.00068 -0.00006 -0.00017 -0.00004 -0.00021 2.00046 A46 2.07554 -0.00013 -0.00070 0.00021 -0.00049 2.07506 A47 2.20695 0.00019 0.00087 -0.00017 0.00070 2.20765 A48 2.04336 0.00008 0.00023 0.00010 0.00033 2.04369 A49 2.11337 0.00000 0.00012 -0.00003 0.00009 2.11346 A50 2.12646 -0.00008 -0.00035 -0.00007 -0.00042 2.12604 A51 2.06656 0.00003 0.00028 -0.00006 0.00022 2.06678 A52 2.12188 0.00005 0.00021 0.00010 0.00031 2.12219 A53 2.09475 -0.00008 -0.00048 -0.00004 -0.00052 2.09422 A54 1.92694 -0.00033 0.00083 -0.00148 -0.00065 1.92629 A55 2.14090 0.00015 -0.00012 0.00026 0.00014 2.14104 A56 2.21532 0.00018 -0.00071 0.00123 0.00052 2.21584 A57 1.92394 -0.00010 0.00018 -0.00024 -0.00006 1.92388 A58 2.10762 0.00011 0.00010 0.00028 0.00039 2.10801 A59 2.25162 -0.00001 -0.00029 -0.00004 -0.00033 2.25129 A60 2.06700 0.00005 0.00012 0.00006 0.00018 2.06718 A61 2.08265 0.00008 0.00028 0.00002 0.00030 2.08295 A62 2.13353 -0.00013 -0.00040 -0.00008 -0.00048 2.13305 A63 2.12366 0.00012 0.00076 -0.00031 0.00045 2.12411 A64 2.08441 -0.00013 -0.00066 0.00017 -0.00049 2.08392 A65 2.07511 0.00000 -0.00010 0.00014 0.00004 2.07516 A66 2.00532 -0.00052 0.00132 -0.00255 -0.00123 2.00409 A67 2.12247 0.00025 -0.00049 0.00110 0.00061 2.12308 A68 2.15538 0.00028 -0.00082 0.00145 0.00062 2.15600 A69 2.10838 -0.00000 0.00012 -0.00015 -0.00003 2.10835 A70 2.09923 -0.00001 -0.00026 0.00012 -0.00014 2.09910 A71 2.07554 0.00002 0.00014 0.00003 0.00016 2.07570 A72 2.10913 -0.00008 -0.00029 -0.00001 -0.00031 2.10882 A73 2.07396 -0.00006 -0.00066 0.00015 -0.00051 2.07346 A74 2.10009 0.00014 0.00095 -0.00014 0.00081 2.10091 A75 2.08993 0.00009 0.00034 -0.00003 0.00031 2.09024 A76 2.09954 0.00003 0.00047 -0.00015 0.00032 2.09985 A77 2.09371 -0.00012 -0.00081 0.00018 -0.00063 2.09309 A78 2.08920 0.00013 0.00071 -0.00018 0.00053 2.08973 A79 2.10082 -0.00001 0.00008 0.00001 0.00009 2.10091 A80 2.09317 -0.00012 -0.00079 0.00017 -0.00062 2.09255 A81 2.09462 -0.00014 -0.00078 0.00023 -0.00055 2.09407 A82 2.09404 0.00000 0.00018 -0.00005 0.00013 2.09417 A83 2.09453 0.00013 0.00060 -0.00018 0.00042 2.09495 A84 3.13999 0.00016 0.00379 -0.00412 -0.00033 3.13966 A85 3.14171 0.00001 -0.00033 0.00073 0.00040 3.14211 D1 0.00449 0.00003 -0.00024 0.00080 0.00056 0.00505 D2 -3.13304 0.00004 0.00155 0.00002 0.00156 -3.13148 D3 -0.00479 -0.00001 0.00003 0.00002 0.00005 -0.00473 D4 3.13366 -0.00001 -0.00017 -0.00003 -0.00020 3.13346 D5 -2.88811 0.00000 0.00330 -0.00293 0.00037 -2.88775 D6 -0.81191 -0.00007 0.00327 -0.00269 0.00058 -0.81133 D7 1.31078 -0.00004 0.00370 -0.00294 0.00076 1.31154 D8 3.02303 0.00004 -0.00029 0.00063 0.00034 3.02337 D9 0.01456 0.00002 0.00034 -0.00036 -0.00002 0.01454 D10 -1.01413 -0.00000 0.00169 -0.00232 -0.00062 -1.01475 D11 1.06068 -0.00001 0.00080 -0.00163 -0.00083 1.05985 D12 3.12771 0.00004 0.00135 -0.00183 -0.00047 3.12724 D13 1.96368 0.00000 0.00084 -0.00108 -0.00024 1.96345 D14 -2.24469 -0.00001 -0.00006 -0.00039 -0.00044 -2.24513 D15 -0.17766 0.00004 0.00050 -0.00058 -0.00009 -0.17775 D16 -0.02095 -0.00002 -0.00028 0.00025 -0.00003 -0.02098 D17 3.12787 -0.00002 -0.00099 0.00007 -0.00092 3.12696 D18 -3.01197 -0.00002 0.00052 -0.00091 -0.00039 -3.01236 D19 0.13686 -0.00003 -0.00019 -0.00109 -0.00128 0.13558 D20 -0.00282 -0.00005 0.00037 -0.00138 -0.00100 -0.00383 D21 3.13455 -0.00005 -0.00148 -0.00056 -0.00205 3.13250 D22 -0.00103 0.00004 -0.00036 0.00142 0.00106 0.00003 D23 -3.13724 0.00003 -0.00003 0.00102 0.00099 -3.13625 D24 -0.00390 -0.00001 -0.00034 0.00041 0.00007 -0.00382 D25 3.13250 -0.00002 -0.00024 -0.00003 -0.00028 3.13222 D26 0.01712 0.00002 0.00006 0.00003 0.00008 0.01720 D27 -3.13209 0.00002 0.00081 0.00021 0.00101 -3.13107 D28 -0.00810 -0.00001 0.00018 -0.00029 -0.00010 -0.00820 D29 3.13880 0.00000 0.00009 0.00017 0.00025 3.13906 D30 -0.92419 0.00002 0.00395 -0.00160 0.00235 -0.92184 D31 1.23079 0.00009 0.00226 0.00012 0.00238 1.23317 D32 -3.00306 0.00003 0.00287 -0.00076 0.00210 -3.00096 D33 -2.98400 -0.00007 0.00483 -0.00352 0.00131 -2.98269 D34 -0.82902 0.00000 0.00314 -0.00181 0.00134 -0.82768 D35 1.22032 -0.00006 0.00375 -0.00269 0.00106 1.22138 D36 1.17020 0.00002 0.00351 -0.00137 0.00214 1.17234 D37 -2.95801 0.00009 0.00183 0.00034 0.00217 -2.95584 D38 -0.90867 0.00003 0.00243 -0.00054 0.00189 -0.90678 D39 1.29105 -0.00013 -0.00124 -0.00283 -0.00407 1.28698 D40 -0.79025 -0.00013 -0.00105 -0.00331 -0.00435 -0.79460 D41 -2.89500 -0.00008 -0.00079 -0.00290 -0.00369 -2.89868 D42 -2.94777 0.00004 -0.00247 -0.00026 -0.00272 -2.95049 D43 1.25412 0.00004 -0.00228 -0.00073 -0.00301 1.25111 D44 -0.85063 0.00009 -0.00202 -0.00032 -0.00234 -0.85297 D45 -0.82988 -0.00009 -0.00137 -0.00262 -0.00399 -0.83387 D46 -2.91118 -0.00008 -0.00118 -0.00309 -0.00428 -2.91545 D47 1.26726 -0.00003 -0.00093 -0.00268 -0.00361 1.26365 D48 -3.04128 0.00008 0.00217 0.00523 0.00739 -3.03388 D49 0.09917 0.00008 0.00270 0.00522 0.00792 0.10709 D50 1.18308 -0.00009 0.00336 0.00334 0.00670 1.18978 D51 -1.95966 -0.00009 0.00390 0.00333 0.00723 -1.95243 D52 -0.93974 0.00012 0.00193 0.00599 0.00792 -0.93182 D53 2.20071 0.00013 0.00247 0.00598 0.00845 2.20916 D54 1.12654 -0.00001 -0.00112 0.00188 0.00077 1.12730 D55 -0.97271 -0.00001 -0.00078 0.00166 0.00088 -0.97183 D56 -3.06636 -0.00003 -0.00132 0.00175 0.00042 -3.06593 D57 -1.04274 0.00001 0.00055 0.00039 0.00094 -1.04180 D58 3.14120 0.00001 0.00089 0.00017 0.00106 -3.14093 D59 1.04755 -0.00002 0.00035 0.00026 0.00060 1.04815 D60 -3.11353 0.00003 -0.00040 0.00144 0.00104 -3.11249 D61 1.07041 0.00003 -0.00006 0.00122 0.00116 1.07156 D62 -1.02324 -0.00000 -0.00060 0.00130 0.00070 -1.02254 D63 1.86661 -0.00008 -0.00019 -0.00263 -0.00281 1.86380 D64 -1.27046 -0.00007 0.00180 -0.00349 -0.00169 -1.27215 D65 -2.25243 -0.00006 -0.00206 -0.00095 -0.00301 -2.25544 D66 0.89368 -0.00006 -0.00007 -0.00182 -0.00189 0.89180 D67 -0.16423 -0.00007 -0.00078 -0.00206 -0.00284 -0.16707 D68 2.98188 -0.00006 0.00121 -0.00293 -0.00171 2.98017 D69 0.00550 0.00002 0.00021 0.00067 0.00088 0.00638 D70 3.13804 0.00001 0.00034 0.00032 0.00066 3.13870 D71 -3.13500 0.00002 -0.00031 0.00068 0.00037 -3.13462 D72 -0.00245 0.00001 -0.00017 0.00033 0.00015 -0.00230 D73 -3.13960 -0.00002 -0.00028 -0.00061 -0.00089 -3.14049 D74 0.00900 -0.00002 0.00008 -0.00120 -0.00113 0.00788 D75 0.00091 -0.00002 0.00023 -0.00062 -0.00039 0.00052 D76 -3.13367 -0.00002 0.00058 -0.00121 -0.00063 -3.13430 D77 3.13501 -0.00001 0.00008 -0.00016 -0.00009 3.13493 D78 -0.00374 -0.00000 0.00023 -0.00013 0.00009 -0.00365 D79 0.00234 0.00000 -0.00006 0.00019 0.00013 0.00247 D80 -3.13641 0.00001 0.00009 0.00021 0.00031 -3.13610 D81 0.00060 0.00001 -0.00005 0.00038 0.00034 0.00094 D82 -3.14001 -0.00001 -0.00008 -0.00016 -0.00024 -3.14025 D83 3.13506 0.00002 -0.00041 0.00098 0.00057 3.13563 D84 -0.00556 -0.00000 -0.00045 0.00044 -0.00001 -0.00556 D85 0.00437 -0.00002 0.00017 -0.00080 -0.00062 0.00375 D86 -3.13374 -0.00002 0.00039 -0.00074 -0.00035 -3.13409 D87 3.14011 -0.00000 -0.00019 -0.00036 -0.00055 3.13956 D88 0.00200 -0.00001 0.00003 -0.00030 -0.00027 0.00173 D89 -3.02403 -0.00006 0.00008 -0.00154 -0.00145 -3.02548 D90 0.11634 -0.00004 0.00006 -0.00077 -0.00071 0.11563 D91 0.12364 -0.00007 0.00046 -0.00199 -0.00153 0.12211 D92 -3.01918 -0.00005 0.00044 -0.00123 -0.00079 -3.01996 D93 -3.14152 0.00001 -0.00020 0.00033 0.00013 -3.14139 D94 -0.00067 -0.00001 0.00025 -0.00045 -0.00019 -0.00086 D95 -0.00279 0.00000 -0.00035 0.00030 -0.00005 -0.00284 D96 3.13806 -0.00001 0.00011 -0.00048 -0.00037 3.13769 D97 3.14011 -0.00001 0.00026 -0.00061 -0.00035 3.13976 D98 -0.00073 0.00000 -0.00021 0.00018 -0.00003 -0.00077 D99 -0.00245 0.00000 0.00029 -0.00008 0.00021 -0.00224 D100 3.13989 0.00002 -0.00017 0.00071 0.00054 3.14043 D101 -3.13821 0.00001 0.00008 0.00054 0.00061 -3.13759 D102 0.01194 0.00000 0.00037 0.00019 0.00056 0.01250 D103 0.00461 -0.00001 0.00009 -0.00022 -0.00013 0.00448 D104 -3.12844 -0.00001 0.00039 -0.00057 -0.00018 -3.12861 D105 3.13941 -0.00001 -0.00014 -0.00050 -0.00064 3.13876 D106 -0.00039 -0.00001 -0.00018 -0.00031 -0.00049 -0.00088 D107 -0.00338 0.00001 -0.00016 0.00024 0.00008 -0.00330 D108 3.14001 0.00001 -0.00020 0.00043 0.00023 3.14025 D109 -0.00290 0.00000 0.00003 0.00009 0.00012 -0.00278 D110 -3.13981 -0.00000 0.00011 -0.00018 -0.00006 -3.13988 D111 3.13026 0.00001 -0.00027 0.00044 0.00017 3.13043 D112 -0.00666 0.00000 -0.00018 0.00017 -0.00002 -0.00667 D113 0.00047 -0.00000 0.00010 -0.00013 -0.00003 0.00043 D114 -3.14007 0.00000 -0.00001 0.00009 0.00008 -3.13999 D115 3.14023 -0.00001 0.00014 -0.00033 -0.00019 3.14004 D116 -0.00031 -0.00000 0.00003 -0.00010 -0.00007 -0.00038 D117 -0.00009 -0.00000 -0.00009 0.00002 -0.00007 -0.00016 D118 -3.13944 -0.00001 0.00002 -0.00028 -0.00026 -3.13970 D119 3.13684 0.00001 -0.00017 0.00029 0.00012 3.13696 D120 -0.00251 0.00000 -0.00005 -0.00002 -0.00007 -0.00258 D121 0.00130 -0.00000 0.00003 -0.00000 0.00002 0.00132 D122 3.14065 0.00001 -0.00009 0.00030 0.00021 3.14087 D123 -3.14134 -0.00000 0.00014 -0.00023 -0.00009 -3.14143 D124 -0.00199 0.00000 0.00002 0.00008 0.00010 -0.00189 Item Value Threshold Converged? Maximum Force 0.000639 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.028331 0.000006 NO RMS Displacement 0.005758 0.000004 NO Predicted change in Energy=-6.306068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747504 -1.593170 2.602157 2 9 0 -3.556671 -0.922431 1.741165 3 9 0 -6.928812 -0.947321 -1.494815 4 8 0 -0.780778 0.297791 -1.221058 5 7 0 -2.169531 1.988120 0.794617 6 7 0 1.559716 -1.046078 0.239355 7 7 0 -1.957328 2.722234 -0.318632 8 7 0 -3.780010 3.462975 0.776670 9 7 0 8.646469 0.817320 -1.733818 10 6 0 -1.501154 -0.192702 -0.116975 11 6 0 -0.867283 -1.553991 0.279609 12 6 0 -1.367462 0.812591 1.046702 13 6 0 -2.967876 -0.399453 -0.484978 14 6 0 -0.783636 -2.492067 -0.921032 15 6 0 0.490100 -1.374256 0.892424 16 6 0 -3.929965 -0.757415 0.452338 17 6 0 -3.407685 -0.234298 -1.795470 18 6 0 2.654377 -0.943754 1.066233 19 6 0 -5.263061 -0.947722 0.148738 20 6 0 -4.736568 -0.415590 -2.153663 21 6 0 -3.264529 2.432694 1.423559 22 6 0 2.398747 -1.203878 2.385323 23 6 0 -5.640511 -0.769580 -1.169944 24 6 0 3.948576 -0.572309 0.485606 25 6 0 -2.948238 3.593963 -0.281275 26 6 0 5.124725 -0.584080 1.243056 27 6 0 4.014897 -0.196245 -0.859836 28 6 0 6.333325 -0.226082 0.678240 29 6 0 5.218600 0.162661 -1.436385 30 6 0 6.386311 0.150211 -0.668082 31 6 0 7.632515 0.518679 -1.257006 32 1 0 -1.522719 -1.986077 1.036297 33 1 0 -0.322669 1.107573 1.125088 34 1 0 -1.691167 0.386743 1.991313 35 1 0 -0.107841 -2.078949 -1.665592 36 1 0 -1.765854 -2.626379 -1.371153 37 1 0 -0.408908 -3.465513 -0.609967 38 1 0 -1.018409 1.234863 -1.318156 39 1 0 -2.679453 0.037015 -2.544903 40 1 0 -5.974873 -1.220652 0.912137 41 1 0 -5.070355 -0.286992 -3.172242 42 1 0 -3.634882 1.986996 2.331512 43 1 0 3.074788 -1.185216 3.222613 44 1 0 -3.066283 4.348171 -1.041075 45 1 0 5.100959 -0.882494 2.281382 46 1 0 3.106409 -0.188928 -1.443290 47 1 0 7.236925 -0.239510 1.269976 48 1 0 5.261164 0.453347 -2.475982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440397 0.000000 3 F 8.725143 4.673705 0.000000 4 O 4.530823 4.239020 6.278819 0.000000 5 N 4.960033 3.360270 6.042273 2.974693 0.000000 6 N 2.557700 5.333680 8.664422 3.068665 4.839624 7 N 5.871102 4.481545 6.290048 2.841931 1.350288 8 N 7.028185 4.495767 5.875825 4.796321 2.183841 9 N 9.327635 12.806985 15.676749 9.455465 11.169136 10 C 3.796242 2.865369 5.650430 1.406600 2.456361 11 C 2.829011 3.125352 6.344979 2.385074 3.808888 12 C 3.560928 2.878405 6.362799 2.398323 1.445244 13 C 4.975883 2.361334 4.124190 2.410676 2.824044 14 C 3.945283 4.152201 6.362284 2.805946 4.993619 15 C 1.742804 4.159431 7.805219 2.979544 4.288214 16 C 5.215259 1.351907 3.580580 3.719018 3.279367 17 C 6.200907 3.606038 3.605154 2.741114 3.630526 18 C 2.533173 6.247648 9.919500 4.309690 5.651526 19 C 6.524014 2.334144 2.340084 4.849588 4.313497 20 C 7.353881 4.101065 2.350053 4.126371 4.589102 21 C 5.804574 3.382763 5.776537 4.209611 1.338743 22 C 1.710312 5.996762 10.105674 5.036902 5.795547 23 C 7.464166 3.583337 1.340468 4.975831 4.848928 24 C 3.970995 7.617595 11.062561 5.102604 6.639466 25 C 6.991354 4.985807 6.159619 4.055345 2.083905 26 C 4.693131 8.702254 12.365906 6.459452 7.747482 27 C 4.961113 8.038731 10.987815 4.834568 6.764304 28 C 6.063974 9.971296 13.458329 7.381886 8.787195 29 C 6.275624 9.395725 12.198160 6.004762 7.930584 30 C 6.747590 10.286784 13.385834 7.189904 8.872419 31 C 8.170460 11.673205 14.636870 8.416269 10.121686 32 H 2.785714 2.401072 6.058992 3.295782 4.033735 33 H 3.258990 3.867717 7.397810 2.523888 2.072552 34 H 3.200047 2.292731 6.431620 3.340067 2.055559 35 H 4.379643 4.983770 6.916314 2.509850 5.181144 36 H 4.813697 3.974542 5.430530 3.089283 5.113425 37 H 3.893674 4.680118 7.045097 3.830689 5.900403 38 H 5.146365 4.522846 6.302856 0.971597 2.521168 39 H 6.394823 4.478887 4.486497 2.329278 3.901183 40 H 6.941562 2.573698 2.603484 5.816770 4.979021 41 H 8.300438 5.180404 2.589142 4.748638 5.415430 42 H 5.665346 2.969746 5.839604 4.860050 2.123511 43 H 2.442876 6.800000 11.062673 6.067200 6.593035 44 H 7.944661 5.980015 6.570178 4.654192 3.121502 45 H 4.422728 8.674560 12.608697 6.946581 7.956816 46 H 4.888964 7.421281 10.063969 3.923838 6.130523 47 H 6.761633 10.825438 14.450369 8.412937 9.678311 48 H 7.095693 9.870731 12.309349 6.172852 8.262420 6 7 8 9 10 6 N 0.000000 7 N 5.184702 0.000000 8 N 7.009490 2.251789 0.000000 9 N 7.588657 10.866092 12.950653 0.000000 10 C 3.197523 2.957298 4.399518 10.325143 0.000000 11 C 2.479903 4.453335 5.822456 10.009419 1.553119 12 C 3.560173 2.420499 3.594140 10.392792 1.543577 13 C 4.630537 3.285394 4.143630 11.744494 1.526252 14 C 2.988090 5.378604 6.879170 10.026940 2.539374 15 C 1.295484 4.923189 6.453374 8.844574 2.525876 16 C 5.501390 4.073531 4.235489 12.861795 2.557761 17 C 5.429049 3.609110 4.519332 12.100096 2.540459 18 C 1.375674 6.051871 7.804130 6.844474 4.385487 19 C 6.824088 4.961339 4.695529 14.146887 3.846115 20 C 6.765150 4.575747 4.954304 13.446264 3.829580 21 C 6.064449 2.197234 1.321236 12.427804 3.517874 22 C 2.309557 6.457641 7.908497 7.751554 4.742700 23 C 7.342060 5.146196 5.016502 14.385895 4.309966 24 C 2.447804 6.810324 8.723489 5.378393 5.496068 25 C 6.490200 1.320307 1.352127 12.010698 4.057077 26 C 3.732311 7.970323 9.792368 4.819583 6.775333 27 C 2.821054 6.669175 8.765193 4.821060 5.565849 28 C 4.863368 8.855577 10.765611 3.501049 7.874805 29 C 4.201974 7.700308 9.836904 3.502474 6.857275 30 C 5.054756 8.738062 10.789614 2.586338 7.914127 31 C 6.447204 9.884396 11.960370 1.159585 9.231991 32 H 3.319656 4.918629 5.903807 10.906188 2.132298 33 H 2.994347 2.713589 4.197918 9.418228 2.149944 34 H 3.961133 3.295635 3.911755 10.996759 2.194707 35 H 2.734299 5.318484 7.082542 9.221223 2.810243 36 H 4.018769 5.454551 6.763889 10.973015 2.750602 37 H 3.232722 6.385194 7.828859 10.079957 3.485303 38 H 3.778262 2.023090 4.120585 9.682819 1.927127 39 H 5.186110 3.562044 4.897069 11.381706 2.708504 40 H 7.566581 5.762102 5.174180 14.997934 4.704244 41 H 7.494869 5.185506 5.596530 13.836178 4.699228 42 H 6.368714 3.221495 2.148746 12.989482 3.911390 43 H 3.348825 7.289086 8.635773 7.721397 5.751277 44 H 7.220616 2.096515 2.144102 12.252974 4.891126 45 H 4.091092 8.341076 10.000943 5.619772 7.058033 46 H 2.440954 5.948206 8.104775 5.638192 4.794660 47 H 5.826099 9.789274 11.632910 3.482309 8.847590 48 H 4.829291 7.868204 10.068785 3.484763 7.191053 11 12 13 14 15 11 C 0.000000 12 C 2.537581 0.000000 13 C 2.515957 2.525157 0.000000 14 C 1.525949 3.890192 3.056154 0.000000 15 C 1.500112 2.873437 3.847736 2.482041 0.000000 16 C 3.169289 3.063431 1.390077 3.846369 4.484546 17 C 3.535701 3.651907 1.392156 3.570405 4.870011 18 C 3.659679 4.388658 5.857666 4.262209 2.213512 19 C 4.439319 4.368150 2.443372 4.857433 5.816688 20 C 4.710428 4.806417 2.431675 4.632149 6.125010 21 C 4.790518 2.523017 3.428057 5.992095 5.373287 22 C 3.901739 4.476873 6.138923 4.766443 2.429138 23 C 5.049773 5.067122 2.783729 5.159278 6.496413 24 C 4.919210 5.522050 6.986359 5.296973 3.573468 25 C 5.580895 3.463871 3.998656 6.491113 6.154912 26 C 6.145983 6.643624 8.277099 6.575136 4.714559 27 C 5.193985 5.798484 6.995779 5.319817 4.108809 28 C 7.332871 7.779250 9.375258 7.638291 5.958813 29 C 6.552060 7.068546 8.260723 6.583313 5.490371 30 C 7.511127 7.968702 9.372111 7.645505 6.286849 31 C 8.882776 9.294786 10.668050 8.944779 7.695281 32 H 1.090354 2.802990 2.630614 2.152534 2.108664 33 H 2.845234 1.088462 3.443916 4.166114 2.621870 34 H 2.715725 1.085552 2.894841 4.194390 3.011079 35 H 2.153169 4.159830 3.520562 1.087076 2.719847 36 H 2.163899 4.222706 2.681298 1.088761 3.432335 37 H 2.157630 4.686742 3.995580 1.088476 2.727407 38 H 3.217669 2.427489 2.676863 3.755374 3.737615 39 H 3.713910 3.901598 2.125320 3.553496 4.883950 40 H 5.157391 5.037898 3.415894 5.650305 6.466827 41 H 5.584476 5.720138 3.413862 5.320364 6.972971 42 H 4.940496 2.858524 3.751354 6.226609 5.512211 43 H 4.933274 5.334736 7.132843 5.810774 3.485130 44 H 6.435473 4.443549 4.781094 7.212055 7.009454 45 H 6.330712 6.799869 8.543545 6.890184 4.840563 46 H 4.541145 5.217147 6.153017 4.550786 3.702112 47 H 8.269635 8.671346 10.355839 8.614170 6.851995 48 H 7.012884 7.515121 8.509317 6.901662 6.119587 16 17 18 19 20 16 C 0.000000 17 C 2.366236 0.000000 18 C 6.615524 6.741013 0.000000 19 C 1.380411 2.780528 7.970423 0.000000 20 C 2.749308 1.388200 8.079156 2.421035 0.000000 21 C 3.400422 4.182761 6.823601 4.128742 4.803763 22 C 6.632372 7.220372 1.368580 7.985689 8.493322 23 C 2.357523 2.379773 8.592787 1.383157 1.382072 24 C 7.880786 7.709223 1.466305 9.225436 9.078658 25 C 4.520671 4.142398 7.334572 5.115683 4.772890 26 C 9.090803 9.064050 2.502648 10.451596 10.431260 27 C 8.072022 7.481415 2.473767 9.362822 8.849307 28 C 10.279517 10.050203 3.768322 11.630877 11.427954 29 C 9.386697 8.642876 3.749998 10.658836 9.997712 30 C 10.416558 9.866164 4.258161 11.729472 11.235903 31 C 11.757603 11.078941 5.684893 13.054590 12.436683 32 H 2.765042 3.826321 4.305283 3.981972 4.792818 33 H 4.116231 4.455064 3.615828 5.439206 5.705501 34 H 2.947840 4.203790 4.637860 4.234891 5.205673 35 H 4.565164 3.782668 4.047391 5.581018 4.942681 36 H 3.391389 2.932184 5.320763 4.166343 3.784845 37 H 4.567290 4.564956 4.307276 5.520662 5.514859 38 H 3.947275 2.845154 4.890914 4.993248 4.152924 39 H 3.343405 1.079621 6.515516 3.860109 2.142345 40 H 2.146543 3.859338 8.635066 1.078863 3.403036 41 H 3.828755 2.159340 8.835581 3.391549 1.079562 42 H 3.339186 4.692308 7.053014 4.003503 5.206048 43 H 7.544800 8.252749 2.210210 8.889592 9.513882 44 H 5.389178 4.656682 8.072866 5.855592 5.169248 45 H 9.215131 9.457161 2.732417 10.581367 10.801137 46 H 7.309388 6.523764 2.659285 8.553265 7.878343 47 H 11.208755 11.077215 4.640820 12.570138 12.454591 48 H 9.722030 8.722666 4.614598 10.936703 10.040597 21 22 23 24 25 21 C 0.000000 22 C 6.798701 0.000000 23 C 4.756691 8.801034 0.000000 24 C 7.870113 2.531754 9.732951 0.000000 25 C 2.086874 7.662916 5.203707 8.093946 0.000000 26 C 8.917011 3.019914 11.033915 1.398998 9.216960 27 C 8.069402 3.762755 9.677384 1.398584 7.948940 28 C 9.987161 4.398991 12.127816 2.417439 10.082699 29 C 9.235573 4.942110 10.902310 2.418096 8.933385 30 C 10.135255 5.201683 12.072378 2.792057 9.957050 31 C 11.383956 6.605006 13.335681 4.218810 11.061725 32 H 4.765439 4.220142 4.827378 5.677769 5.908041 33 H 3.240303 3.786437 6.088539 4.634056 3.879897 34 H 2.642675 4.405986 5.189214 5.915541 4.126881 35 H 6.313672 4.843412 5.707062 4.832404 6.493545 36 H 5.970817 5.786063 4.301296 6.349919 6.424836 37 H 6.861388 4.687183 5.911962 5.344022 7.509490 38 H 3.741237 5.598230 5.040196 5.584833 3.219428 39 H 4.672289 7.185754 3.362881 7.313414 4.224706 40 H 4.577604 8.502239 2.156462 9.953748 5.810789 41 H 5.637294 9.354929 2.137092 9.736651 5.284211 42 H 1.077120 6.825632 4.886865 8.213784 3.143323 43 H 7.517500 1.076306 9.768508 2.937749 8.449534 44 H 3.127743 8.510700 5.730150 8.703455 1.077061 45 H 9.039232 2.723241 11.282888 2.156157 9.560097 46 H 7.461941 4.023579 8.770432 2.139361 7.233208 47 H 10.837194 5.057862 13.117260 3.396944 10.992699 48 H 9.581841 5.879806 11.047525 3.397920 9.059498 26 27 28 29 30 26 C 0.000000 27 C 2.409209 0.000000 28 C 1.381265 2.782387 0.000000 29 C 2.783134 1.382073 2.421852 0.000000 30 C 2.404834 2.404247 1.398923 1.397852 0.000000 31 C 3.708827 3.708911 2.446987 2.446612 1.426754 32 H 6.796826 6.120784 8.058735 7.495105 8.367877 33 H 5.705235 4.945133 6.802983 6.177352 7.010165 34 H 6.925227 6.405317 8.154274 7.716489 8.507289 35 H 6.170462 4.603344 7.100372 5.783453 6.938168 36 H 7.647558 6.291588 8.692418 7.521011 8.640691 37 H 6.508259 5.506414 7.590197 6.746514 7.697521 38 H 6.899743 5.252837 7.756800 6.329604 7.511920 39 H 8.697102 6.907110 9.575387 7.976456 9.258690 40 H 11.122760 10.197293 12.350530 11.520545 12.536954 41 H 11.114080 9.375354 12.036355 10.444041 11.735295 42 H 9.193796 8.571485 10.343896 9.793335 10.620530 43 H 2.912430 4.304446 4.244035 5.302731 5.280819 44 H 9.830410 8.415918 10.593983 9.290536 10.349566 45 H 1.080619 3.393776 2.125951 3.863674 3.379045 46 H 3.383223 1.079732 3.862028 2.141265 3.387288 47 H 2.140290 3.862568 1.080196 3.399965 2.152091 48 H 3.863433 2.141747 3.400040 1.080312 2.150895 31 32 33 34 35 31 C 0.000000 32 H 9.764801 0.000000 33 H 8.325030 3.319438 0.000000 34 H 9.874210 2.563338 1.772774 0.000000 35 H 8.174822 3.051345 4.241222 4.686097 0.000000 36 H 9.911295 2.502981 4.717668 4.515601 1.770701 37 H 8.997607 2.477799 4.891929 4.821900 1.768486 38 H 8.680734 4.021471 2.543560 3.482025 3.454157 39 H 10.403238 4.272696 4.491031 4.655779 3.444370 40 H 13.888537 4.519177 6.116648 4.700901 6.465557 41 H 12.871680 5.760591 6.553806 6.207667 5.487045 42 H 11.915858 4.682321 3.633125 2.540586 6.704385 43 H 6.613858 5.153487 4.604260 5.167348 5.901053 44 H 11.365559 6.842569 4.766671 5.174866 7.102836 45 H 4.570804 6.829439 5.891785 6.915784 6.643922 46 H 4.584872 5.550398 4.476166 5.928290 3.735371 47 H 2.667767 8.935125 7.680045 8.979050 8.120756 48 H 2.667110 8.019224 6.676445 8.264144 5.991283 36 37 38 39 40 36 H 0.000000 37 H 1.767725 0.000000 38 H 3.933277 4.792343 0.000000 39 H 3.050576 4.600766 2.387219 0.000000 40 H 4.990522 6.191620 5.964084 4.938891 0.000000 41 H 4.431296 6.196559 4.708709 2.492980 4.286260 42 H 6.203726 6.984917 4.553209 5.338043 4.216538 43 H 6.827258 5.659025 6.574924 8.238288 9.340017 44 H 7.102422 8.264451 3.736743 4.582270 6.579265 45 H 7.970901 6.737248 7.408545 9.201811 11.165269 46 H 5.448423 4.877283 4.365428 5.894132 9.438335 47 H 9.681050 8.508821 8.776260 10.628467 13.253010 48 H 7.751410 7.140672 6.433068 7.951823 11.854541 41 42 43 44 45 41 H 0.000000 42 H 6.125595 0.000000 43 H 10.394438 7.475070 0.000000 44 H 5.481141 4.156055 9.301084 0.000000 45 H 11.556482 9.195184 2.254534 10.251947 0.000000 46 H 8.358132 8.026754 4.771189 7.671321 4.281640 47 H 13.084521 11.148111 4.693669 11.512770 2.449229 48 H 10.381386 10.227596 6.319740 9.304568 4.943951 46 47 48 46 H 0.000000 47 H 4.942219 0.000000 48 H 2.474256 4.291373 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894858 0.0623339 0.0603735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3857706258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3459461613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000308 0.000799 0.000567 Rot= 1.000000 -0.000050 -0.000029 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 3.77D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2497 2071. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3290 2941. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55905558 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043263 0.000008267 0.000098818 2 9 0.000048568 -0.000134031 0.000039948 3 9 0.000167156 0.000023583 0.000050850 4 8 0.000000590 0.000009093 0.000050821 5 7 0.000079674 -0.000147858 -0.000040214 6 7 -0.000127900 -0.000091470 0.000151254 7 7 -0.000080135 -0.000004290 -0.000020147 8 7 0.000215899 -0.000170001 0.000040111 9 7 -0.000101348 0.000012729 -0.000043600 10 6 0.000069232 0.000196083 -0.000131397 11 6 0.000025500 -0.000025961 0.000025725 12 6 0.000040922 0.000082157 0.000039662 13 6 -0.000098180 0.000019176 0.000118029 14 6 -0.000030468 -0.000041911 -0.000123471 15 6 0.000069632 0.000105916 -0.000156330 16 6 -0.000048335 0.000031345 -0.000090446 17 6 -0.000052234 -0.000049336 -0.000085833 18 6 -0.000028326 0.000017913 0.000033453 19 6 0.000135598 0.000015890 0.000063380 20 6 0.000059465 -0.000018493 0.000039987 21 6 -0.000176923 0.000076556 0.000101070 22 6 0.000061633 -0.000007580 -0.000033582 23 6 -0.000266037 -0.000026324 -0.000151572 24 6 0.000081962 -0.000044716 0.000055997 25 6 -0.000028529 0.000114914 -0.000054705 26 6 0.000040417 0.000051897 -0.000033358 27 6 0.000023547 0.000025083 -0.000195422 28 6 -0.000085228 -0.000044583 0.000082170 29 6 -0.000057741 -0.000036191 0.000121105 30 6 -0.000036662 0.000063446 -0.000197372 31 6 0.000139048 -0.000031111 0.000138627 32 1 -0.000088763 -0.000052606 0.000063861 33 1 0.000012078 0.000018300 0.000021761 34 1 0.000018039 -0.000007269 -0.000055040 35 1 -0.000006063 0.000002300 0.000038001 36 1 0.000024208 -0.000005941 0.000013452 37 1 -0.000001790 0.000011438 -0.000009020 38 1 -0.000007760 0.000006288 -0.000014643 39 1 0.000031507 0.000027468 0.000046073 40 1 -0.000018908 -0.000000738 -0.000004453 41 1 -0.000026456 0.000008469 -0.000007752 42 1 -0.000012297 -0.000005998 0.000000127 43 1 0.000024345 -0.000015475 -0.000004523 44 1 0.000008383 0.000000997 -0.000006343 45 1 0.000004789 0.000011445 0.000023640 46 1 0.000014985 0.000002251 0.000027203 47 1 0.000020794 0.000004641 0.000004579 48 1 0.000005375 0.000014238 -0.000030478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266037 RMS 0.000075529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187817 RMS 0.000044818 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.37D-06 DEPred=-6.31D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3307D-02 Trust test= 1.01D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00345 0.00380 0.00429 0.00891 Eigenvalues --- 0.01026 0.01171 0.01318 0.01509 0.01642 Eigenvalues --- 0.01723 0.01743 0.01790 0.01840 0.02020 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02210 Eigenvalues --- 0.02220 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02281 0.02286 0.02313 0.02319 Eigenvalues --- 0.02326 0.02334 0.02404 0.02520 0.02563 Eigenvalues --- 0.02607 0.02643 0.03722 0.03963 0.04830 Eigenvalues --- 0.05319 0.05468 0.05596 0.05725 0.05747 Eigenvalues --- 0.06058 0.06667 0.07771 0.09205 0.12654 Eigenvalues --- 0.14621 0.15863 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16037 0.16156 0.16794 Eigenvalues --- 0.17226 0.18542 0.19172 0.21824 0.22163 Eigenvalues --- 0.22376 0.22407 0.23262 0.23647 0.23908 Eigenvalues --- 0.24033 0.24354 0.24589 0.24891 0.24940 Eigenvalues --- 0.24992 0.25000 0.25000 0.25184 0.26528 Eigenvalues --- 0.26728 0.27378 0.29000 0.29455 0.29925 Eigenvalues --- 0.30158 0.31191 0.32631 0.33267 0.34661 Eigenvalues --- 0.34938 0.34973 0.35060 0.35216 0.35499 Eigenvalues --- 0.35811 0.35926 0.35937 0.36008 0.36036 Eigenvalues --- 0.36068 0.36145 0.36242 0.36350 0.36431 Eigenvalues --- 0.36500 0.39508 0.41369 0.42149 0.42884 Eigenvalues --- 0.43420 0.43899 0.45335 0.45977 0.46600 Eigenvalues --- 0.47300 0.47478 0.47837 0.47992 0.48142 Eigenvalues --- 0.48403 0.48815 0.49306 0.50186 0.52177 Eigenvalues --- 0.53115 0.53439 0.55770 0.56715 0.60224 Eigenvalues --- 0.62003 0.65578 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.53898402D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12133 0.74451 -0.46725 -0.34900 -0.13742 RFO-DIIS coefs: 0.08783 Iteration 1 RMS(Cart)= 0.01550384 RMS(Int)= 0.00005103 Iteration 2 RMS(Cart)= 0.00009338 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29342 0.00010 -0.00102 0.00081 -0.00021 3.29321 R2 3.23202 0.00008 -0.00007 0.00048 0.00040 3.23242 R3 2.55473 0.00007 -0.00034 0.00034 0.00000 2.55474 R4 2.53312 -0.00018 0.00043 -0.00060 -0.00017 2.53295 R5 2.65809 -0.00003 -0.00040 0.00048 0.00007 2.65816 R6 1.83605 0.00001 0.00023 -0.00006 0.00017 1.83622 R7 2.55167 0.00006 -0.00051 0.00076 0.00025 2.55192 R8 2.73111 -0.00010 0.00102 -0.00075 0.00027 2.73138 R9 2.52986 0.00008 0.00002 -0.00006 -0.00004 2.52982 R10 2.44811 -0.00017 0.00020 -0.00043 -0.00023 2.44788 R11 2.59965 -0.00001 -0.00065 0.00031 -0.00034 2.59931 R12 2.49502 -0.00003 0.00026 -0.00025 0.00001 2.49502 R13 2.49677 -0.00012 -0.00030 0.00014 -0.00016 2.49662 R14 2.55515 -0.00001 -0.00064 0.00029 -0.00036 2.55479 R15 2.19130 -0.00007 -0.00016 -0.00003 -0.00019 2.19111 R16 2.93497 0.00007 -0.00156 0.00157 0.00000 2.93497 R17 2.91694 -0.00002 0.00017 -0.00002 0.00015 2.91709 R18 2.88420 0.00007 -0.00044 0.00027 -0.00017 2.88403 R19 2.88363 0.00008 -0.00060 0.00066 0.00006 2.88368 R20 2.83480 0.00003 -0.00039 0.00048 0.00009 2.83489 R21 2.06047 0.00012 -0.00011 0.00037 0.00025 2.06072 R22 2.05690 0.00002 0.00003 0.00006 0.00009 2.05698 R23 2.05140 -0.00005 0.00039 -0.00029 0.00009 2.05149 R24 2.62687 -0.00005 0.00059 -0.00042 0.00017 2.62704 R25 2.63079 0.00003 -0.00089 0.00037 -0.00051 2.63028 R26 2.05428 -0.00003 -0.00003 -0.00020 -0.00023 2.05404 R27 2.05746 -0.00003 0.00021 -0.00010 0.00010 2.05756 R28 2.05692 -0.00001 0.00012 -0.00008 0.00005 2.05697 R29 2.60860 -0.00004 0.00021 -0.00019 0.00002 2.60862 R30 2.62332 -0.00000 0.00033 -0.00014 0.00018 2.62350 R31 2.04019 -0.00000 0.00012 -0.00004 0.00008 2.04027 R32 2.58624 -0.00003 0.00033 -0.00023 0.00009 2.58633 R33 2.77091 0.00006 -0.00025 0.00035 0.00010 2.77101 R34 2.61379 0.00009 -0.00039 0.00043 0.00004 2.61383 R35 2.03876 0.00001 -0.00014 0.00008 -0.00005 2.03870 R36 2.61174 -0.00000 -0.00045 0.00020 -0.00025 2.61149 R37 2.04008 0.00002 -0.00019 0.00014 -0.00005 2.04002 R38 2.03546 0.00000 -0.00002 0.00012 0.00011 2.03557 R39 2.03392 0.00001 -0.00023 0.00015 -0.00008 2.03384 R40 2.64372 -0.00001 -0.00018 0.00001 -0.00017 2.64355 R41 2.64294 0.00011 -0.00110 0.00078 -0.00031 2.64263 R42 2.03535 0.00001 -0.00014 0.00021 0.00007 2.03542 R43 2.61021 -0.00007 0.00025 -0.00032 -0.00007 2.61014 R44 2.04207 0.00002 0.00011 0.00007 0.00018 2.04225 R45 2.61174 -0.00007 0.00055 -0.00041 0.00014 2.61187 R46 2.04040 -0.00003 0.00031 -0.00022 0.00009 2.04049 R47 2.64358 0.00007 -0.00070 0.00048 -0.00021 2.64337 R48 2.04128 0.00002 -0.00006 0.00011 0.00005 2.04133 R49 2.64156 -0.00002 -0.00029 0.00004 -0.00026 2.64130 R50 2.04149 0.00003 -0.00016 0.00020 0.00004 2.04153 R51 2.69617 -0.00001 0.00054 -0.00021 0.00032 2.69650 A1 1.56043 -0.00001 -0.00022 0.00029 0.00007 1.56050 A2 1.86450 0.00002 -0.00043 0.00124 0.00080 1.86531 A3 2.09301 0.00000 0.00053 -0.00002 0.00050 2.09351 A4 1.91275 -0.00001 -0.00033 0.00007 -0.00027 1.91248 A5 2.26802 0.00000 -0.00030 0.00013 -0.00016 2.26786 A6 1.95285 0.00010 -0.00038 0.00079 0.00040 1.95325 A7 1.79024 0.00003 -0.00108 0.00162 0.00054 1.79078 A8 1.79120 0.00015 -0.00198 0.00281 0.00083 1.79203 A9 1.87240 0.00012 -0.00341 0.00320 -0.00021 1.87219 A10 1.89683 -0.00006 -0.00076 0.00106 0.00030 1.89713 A11 1.92852 -0.00000 0.00034 -0.00026 0.00008 1.92860 A12 1.92089 -0.00007 0.00288 -0.00231 0.00057 1.92146 A13 1.91245 -0.00010 0.00185 -0.00174 0.00011 1.91256 A14 1.93182 0.00012 -0.00096 0.00014 -0.00082 1.93100 A15 1.93937 0.00004 -0.00165 0.00105 -0.00060 1.93877 A16 1.94829 -0.00004 -0.00009 0.00012 0.00003 1.94832 A17 1.85376 -0.00003 0.00174 -0.00091 0.00083 1.85459 A18 1.92355 0.00001 -0.00051 0.00082 0.00032 1.92386 A19 1.91280 -0.00001 0.00033 -0.00058 -0.00025 1.91255 A20 1.88379 0.00001 0.00032 -0.00064 -0.00032 1.88347 A21 1.92855 -0.00002 0.00026 0.00028 0.00053 1.92908 A22 1.90163 0.00000 0.00043 -0.00005 0.00038 1.90201 A23 1.88112 0.00001 -0.00109 0.00046 -0.00063 1.88049 A24 1.89012 0.00001 0.00013 0.00012 0.00025 1.89038 A25 1.95486 -0.00001 -0.00009 -0.00058 -0.00067 1.95419 A26 1.90697 -0.00000 0.00039 -0.00023 0.00017 1.90714 A27 2.13817 0.00004 -0.00011 0.00021 0.00010 2.13827 A28 2.11122 -0.00004 -0.00009 -0.00023 -0.00032 2.11090 A29 2.03380 0.00000 0.00020 0.00002 0.00022 2.03402 A30 1.91703 -0.00003 -0.00007 -0.00043 -0.00050 1.91653 A31 1.93015 0.00001 -0.00048 0.00043 -0.00005 1.93010 A32 1.92175 0.00000 0.00030 -0.00010 0.00020 1.92196 A33 1.90133 0.00002 -0.00005 0.00025 0.00020 1.90153 A34 1.89820 0.00001 -0.00001 0.00002 0.00001 1.89821 A35 1.89484 -0.00000 0.00032 -0.00017 0.00015 1.89499 A36 1.98714 -0.00004 0.00058 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A55 2.14104 0.00005 0.00060 0.00017 0.00077 2.14181 A56 2.21584 0.00004 -0.00205 0.00159 -0.00046 2.21537 A57 1.92388 -0.00003 0.00000 -0.00020 -0.00020 1.92368 A58 2.10801 0.00003 -0.00023 0.00041 0.00018 2.10819 A59 2.25129 -0.00000 0.00023 -0.00021 0.00002 2.25132 A60 2.06718 0.00001 -0.00021 0.00016 -0.00004 2.06714 A61 2.08295 0.00003 0.00002 0.00015 0.00016 2.08311 A62 2.13305 -0.00005 0.00019 -0.00031 -0.00012 2.13293 A63 2.12411 0.00000 0.00083 -0.00033 0.00050 2.12461 A64 2.08392 -0.00001 -0.00036 0.00006 -0.00030 2.08362 A65 2.07516 0.00001 -0.00047 0.00027 -0.00020 2.07496 A66 2.00409 -0.00009 0.00196 -0.00275 -0.00079 2.00330 A67 2.12308 0.00003 -0.00078 0.00115 0.00037 2.12345 A68 2.15600 0.00006 -0.00118 0.00160 0.00042 2.15642 A69 2.10835 -0.00001 0.00034 -0.00023 0.00011 2.10847 A70 2.09910 0.00001 -0.00022 0.00015 -0.00006 2.09903 A71 2.07570 -0.00000 -0.00012 0.00008 -0.00005 2.07565 A72 2.10882 -0.00003 0.00002 -0.00014 -0.00012 2.10870 A73 2.07346 -0.00000 -0.00039 0.00007 -0.00032 2.07314 A74 2.10091 0.00003 0.00036 0.00007 0.00044 2.10134 A75 2.09024 0.00001 0.00034 -0.00002 0.00032 2.09055 A76 2.09985 0.00000 0.00032 -0.00011 0.00021 2.10007 A77 2.09309 -0.00001 -0.00066 0.00013 -0.00053 2.09255 A78 2.08973 0.00002 0.00064 -0.00014 0.00050 2.09023 A79 2.10091 -0.00000 -0.00003 0.00003 -0.00000 2.10091 A80 2.09255 -0.00001 -0.00060 0.00011 -0.00050 2.09205 A81 2.09407 -0.00001 -0.00087 0.00026 -0.00061 2.09346 A82 2.09417 -0.00004 0.00056 -0.00027 0.00029 2.09446 A83 2.09495 0.00005 0.00031 0.00001 0.00032 2.09527 A84 3.13966 0.00019 -0.00444 0.00501 0.00057 3.14023 A85 3.14211 -0.00002 0.00019 -0.00011 0.00009 3.14220 D1 0.00505 0.00001 -0.00050 0.00102 0.00052 0.00557 D2 -3.13148 0.00000 0.00144 0.00001 0.00145 -3.13003 D3 -0.00473 -0.00000 0.00004 -0.00016 -0.00012 -0.00486 D4 3.13346 0.00001 0.00006 0.00010 0.00016 3.13362 D5 -2.88775 -0.00001 0.00187 -0.00264 -0.00077 -2.88851 D6 -0.81133 -0.00006 0.00297 -0.00302 -0.00005 -0.81138 D7 1.31154 0.00005 0.00150 -0.00232 -0.00082 1.31072 D8 3.02337 0.00003 -0.00123 0.00171 0.00048 3.02386 D9 0.01454 0.00002 -0.00050 0.00049 -0.00001 0.01453 D10 -1.01475 0.00001 0.00679 -0.00290 0.00388 -1.01087 D11 1.05985 0.00001 0.00736 -0.00262 0.00474 1.06459 D12 3.12724 0.00002 0.00745 -0.00266 0.00479 3.13203 D13 1.96345 0.00002 0.00591 -0.00140 0.00451 1.96795 D14 -2.24513 0.00003 0.00649 -0.00113 0.00536 -2.23977 D15 -0.17775 0.00003 0.00658 -0.00116 0.00542 -0.17233 D16 -0.02098 -0.00003 0.00067 -0.00071 -0.00004 -0.02102 D17 3.12696 -0.00000 0.00109 -0.00058 0.00051 3.12747 D18 -3.01236 -0.00004 0.00141 -0.00208 -0.00067 -3.01303 D19 0.13558 -0.00002 0.00183 -0.00195 -0.00012 0.13546 D20 -0.00383 -0.00001 0.00081 -0.00157 -0.00076 -0.00458 D21 3.13250 -0.00000 -0.00121 -0.00052 -0.00173 3.13077 D22 0.00003 0.00000 -0.00080 0.00147 0.00067 0.00070 D23 -3.13625 -0.00000 -0.00195 0.00140 -0.00054 -3.13679 D24 -0.00382 -0.00001 0.00015 -0.00008 0.00007 -0.00375 D25 3.13222 -0.00001 0.00013 -0.00029 -0.00016 3.13206 D26 0.01720 0.00002 -0.00055 0.00064 0.00009 0.01730 D27 -3.13107 -0.00000 -0.00097 0.00049 -0.00048 -3.13155 D28 -0.00820 -0.00000 0.00024 -0.00035 -0.00011 -0.00831 D29 3.13906 -0.00001 0.00027 -0.00014 0.00013 3.13919 D30 -0.92184 -0.00002 -0.00243 0.00070 -0.00172 -0.92356 D31 1.23317 -0.00000 -0.00435 0.00263 -0.00173 1.23144 D32 -3.00096 -0.00002 -0.00298 0.00138 -0.00160 -3.00256 D33 -2.98269 0.00002 -0.00112 -0.00116 -0.00227 -2.98496 D34 -0.82768 0.00004 -0.00304 0.00077 -0.00227 -0.82996 D35 1.22138 0.00002 -0.00167 -0.00048 -0.00215 1.21923 D36 1.17234 -0.00002 -0.00298 0.00130 -0.00169 1.17065 D37 -2.95584 0.00000 -0.00491 0.00322 -0.00169 -2.95753 D38 -0.90678 -0.00001 -0.00353 0.00197 -0.00157 -0.90834 D39 1.28698 0.00000 0.00426 -0.00232 0.00194 1.28892 D40 -0.79460 -0.00000 0.00351 -0.00250 0.00101 -0.79359 D41 -2.89868 -0.00000 0.00299 -0.00193 0.00105 -2.89763 D42 -2.95049 0.00007 0.00134 0.00084 0.00218 -2.94831 D43 1.25111 0.00006 0.00059 0.00067 0.00125 1.25236 D44 -0.85297 0.00006 0.00007 0.00123 0.00130 -0.85167 D45 -0.83387 -0.00003 0.00494 -0.00278 0.00216 -0.83171 D46 -2.91545 -0.00004 0.00419 -0.00295 0.00123 -2.91422 D47 1.26365 -0.00004 0.00367 -0.00239 0.00128 1.26493 D48 -3.03388 -0.00007 -0.00005 -0.00473 -0.00478 -3.03866 D49 0.10709 -0.00003 -0.00262 -0.00248 -0.00510 0.10199 D50 1.18978 -0.00014 0.00279 -0.00742 -0.00463 1.18515 D51 -1.95243 -0.00011 0.00022 -0.00518 -0.00496 -1.95739 D52 -0.93182 -0.00006 -0.00141 -0.00347 -0.00489 -0.93670 D53 2.20916 -0.00003 -0.00398 -0.00123 -0.00521 2.20395 D54 1.12730 0.00001 -0.00359 0.00251 -0.00108 1.12622 D55 -0.97183 -0.00000 -0.00317 0.00219 -0.00098 -0.97281 D56 -3.06593 -0.00000 -0.00346 0.00220 -0.00126 -3.06719 D57 -1.04180 0.00002 -0.00195 0.00102 -0.00093 -1.04272 D58 -3.14093 0.00001 -0.00153 0.00070 -0.00082 3.14144 D59 1.04815 0.00001 -0.00181 0.00071 -0.00110 1.04705 D60 -3.11249 -0.00001 -0.00224 0.00166 -0.00057 -3.11307 D61 1.07156 -0.00001 -0.00182 0.00135 -0.00047 1.07109 D62 -1.02254 -0.00002 -0.00211 0.00136 -0.00075 -1.02329 D63 1.86380 -0.00007 -0.00913 -0.00311 -0.01223 1.85157 D64 -1.27215 -0.00007 -0.00696 -0.00423 -0.01119 -1.28334 D65 -2.25544 -0.00003 -0.01168 -0.00107 -0.01275 -2.26819 D66 0.89180 -0.00004 -0.00952 -0.00219 -0.01171 0.88009 D67 -0.16707 -0.00002 -0.01138 -0.00168 -0.01306 -0.18013 D68 2.98017 -0.00003 -0.00921 -0.00281 -0.01202 2.96815 D69 0.00638 -0.00006 -0.00157 0.00004 -0.00153 0.00484 D70 3.13870 0.00001 -0.00188 0.00139 -0.00049 3.13822 D71 -3.13462 -0.00009 0.00089 -0.00211 -0.00122 -3.13585 D72 -0.00230 -0.00003 0.00058 -0.00076 -0.00018 -0.00247 D73 -3.14049 -0.00001 0.00242 -0.00174 0.00068 -3.13982 D74 0.00788 -0.00003 0.00400 -0.00321 0.00079 0.00866 D75 0.00052 0.00003 -0.00000 0.00037 0.00037 0.00089 D76 -3.13430 0.00000 0.00158 -0.00110 0.00048 -3.13382 D77 3.13493 0.00007 -0.00119 0.00201 0.00081 3.13574 D78 -0.00365 0.00006 -0.00082 0.00157 0.00076 -0.00289 D79 0.00247 0.00001 -0.00090 0.00068 -0.00022 0.00225 D80 -3.13610 -0.00001 -0.00052 0.00024 -0.00028 -3.13638 D81 0.00094 -0.00001 -0.00021 0.00005 -0.00016 0.00078 D82 -3.14025 -0.00002 0.00016 -0.00066 -0.00051 -3.14076 D83 3.13563 0.00001 -0.00182 0.00155 -0.00027 3.13535 D84 -0.00556 0.00001 -0.00145 0.00083 -0.00062 -0.00618 D85 0.00375 0.00000 0.00041 -0.00068 -0.00027 0.00348 D86 -3.13409 -0.00001 0.00038 -0.00096 -0.00058 -3.13467 D87 3.13956 0.00001 0.00165 -0.00061 0.00104 3.14060 D88 0.00173 -0.00001 0.00162 -0.00089 0.00073 0.00245 D89 -3.02548 -0.00005 -0.00460 -0.00237 -0.00697 -3.03246 D90 0.11563 -0.00004 -0.00561 -0.00119 -0.00680 0.10882 D91 0.12211 -0.00006 -0.00589 -0.00244 -0.00834 0.11378 D92 -3.01996 -0.00005 -0.00690 -0.00126 -0.00817 -3.02813 D93 -3.14139 -0.00000 -0.00003 0.00024 0.00021 -3.14118 D94 -0.00086 0.00001 0.00065 -0.00020 0.00045 -0.00041 D95 -0.00284 0.00002 -0.00041 0.00068 0.00027 -0.00257 D96 3.13769 0.00003 0.00027 0.00024 0.00051 3.13820 D97 3.13976 0.00000 0.00056 -0.00059 -0.00003 3.13973 D98 -0.00077 -0.00001 -0.00013 -0.00015 -0.00027 -0.00104 D99 -0.00224 0.00001 0.00020 0.00012 0.00032 -0.00192 D100 3.14043 -0.00000 -0.00049 0.00056 0.00007 3.14050 D101 -3.13759 0.00000 -0.00121 0.00091 -0.00030 -3.13789 D102 0.01250 -0.00001 -0.00112 0.00046 -0.00066 0.01184 D103 0.00448 -0.00001 -0.00020 -0.00027 -0.00047 0.00401 D104 -3.12861 -0.00001 -0.00012 -0.00071 -0.00083 -3.12944 D105 3.13876 -0.00000 0.00109 -0.00087 0.00022 3.13898 D106 -0.00088 -0.00000 0.00060 -0.00055 0.00005 -0.00083 D107 -0.00330 0.00000 0.00011 0.00028 0.00038 -0.00291 D108 3.14025 0.00001 -0.00038 0.00059 0.00021 3.14046 D109 -0.00278 0.00000 0.00013 0.00012 0.00025 -0.00252 D110 -3.13988 -0.00000 0.00018 -0.00022 -0.00004 -3.13992 D111 3.13043 0.00001 0.00004 0.00056 0.00061 3.13104 D112 -0.00667 0.00001 0.00010 0.00022 0.00031 -0.00636 D113 0.00043 -0.00000 0.00007 -0.00015 -0.00008 0.00035 D114 -3.13999 -0.00000 -0.00028 0.00013 -0.00015 -3.14014 D115 3.14004 -0.00000 0.00056 -0.00047 0.00009 3.14014 D116 -0.00038 -0.00000 0.00021 -0.00019 0.00002 -0.00035 D117 -0.00016 0.00000 0.00005 0.00001 0.00006 -0.00010 D118 -3.13970 -0.00000 0.00036 -0.00039 -0.00004 -3.13974 D119 3.13696 0.00001 -0.00000 0.00036 0.00035 3.13731 D120 -0.00258 0.00000 0.00031 -0.00005 0.00026 -0.00233 D121 0.00132 -0.00000 -0.00014 0.00000 -0.00014 0.00118 D122 3.14087 0.00000 -0.00045 0.00040 -0.00005 3.14082 D123 -3.14143 -0.00000 0.00020 -0.00028 -0.00007 -3.14151 D124 -0.00189 0.00000 -0.00010 0.00012 0.00002 -0.00187 Item Value Threshold Converged? Maximum Force 0.000188 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.087254 0.000006 NO RMS Displacement 0.015502 0.000004 NO Predicted change in Energy=-6.050285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746289 -1.570988 2.604662 2 9 0 -3.556576 -0.941286 1.734863 3 9 0 -6.924169 -0.951042 -1.505921 4 8 0 -0.780155 0.308204 -1.216019 5 7 0 -2.181549 1.987675 0.803097 6 7 0 1.563841 -1.045569 0.239150 7 7 0 -1.975260 2.724464 -0.309657 8 7 0 -3.797223 3.456422 0.791236 9 7 0 8.655380 0.787181 -1.743734 10 6 0 -1.501401 -0.187562 -0.114814 11 6 0 -0.864234 -1.548154 0.278876 12 6 0 -1.374081 0.815000 1.052033 13 6 0 -2.966722 -0.397380 -0.486269 14 6 0 -0.778052 -2.482593 -0.924457 15 6 0 0.492467 -1.366429 0.892730 16 6 0 -3.928738 -0.766224 0.447033 17 6 0 -3.405077 -0.223706 -1.795858 18 6 0 2.656934 -0.936814 1.066979 19 6 0 -5.260667 -0.958884 0.139764 20 6 0 -4.732905 -0.406740 -2.157439 21 6 0 -3.276561 2.427207 1.435500 22 6 0 2.398583 -1.185227 2.387847 23 6 0 -5.636997 -0.771451 -1.177971 24 6 0 3.952598 -0.572863 0.484745 25 6 0 -2.969236 3.592542 -0.268785 26 6 0 5.126532 -0.570718 1.245544 27 6 0 4.022419 -0.218111 -0.866125 28 6 0 6.336302 -0.220364 0.678533 29 6 0 5.227533 0.133042 -1.444670 30 6 0 6.393156 0.134392 -0.673351 31 6 0 7.640778 0.494963 -1.264571 32 1 0 -1.518500 -1.984503 1.034323 33 1 0 -0.330721 1.114394 1.133352 34 1 0 -1.697767 0.384399 1.994549 35 1 0 -0.103931 -2.064793 -1.667740 36 1 0 -1.760082 -2.618739 -1.374571 37 1 0 -0.399843 -3.455715 -0.616526 38 1 0 -1.020348 1.244839 -1.311945 39 1 0 -2.676464 0.055703 -2.542004 40 1 0 -5.972664 -1.240639 0.899739 41 1 0 -5.065819 -0.271049 -3.175353 42 1 0 -3.643270 1.979613 2.344065 43 1 0 3.073100 -1.160228 3.226147 44 1 0 -3.092093 4.347548 -1.027080 45 1 0 5.100084 -0.851940 2.288692 46 1 0 3.115442 -0.221363 -1.452053 47 1 0 7.238311 -0.222870 1.272888 48 1 0 5.272953 0.407174 -2.488656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434830 0.000000 3 F 8.724514 4.673699 0.000000 4 O 4.523162 4.239982 6.278428 0.000000 5 N 4.947924 3.367150 6.038217 2.976803 0.000000 6 N 2.557362 5.335419 8.666055 3.073196 4.852479 7 N 5.860972 4.485348 6.279498 2.843955 1.350420 8 N 7.014760 4.504239 5.872006 4.800318 2.183520 9 N 9.328624 12.814839 15.678021 9.462411 11.196722 10 C 3.789660 2.865859 5.650176 1.406639 2.456994 11 C 2.829060 3.120399 6.345460 2.384921 3.809489 12 C 3.549586 2.883415 6.361250 2.398676 1.445386 13 C 4.971686 2.361607 4.124029 2.410697 2.822666 14 C 3.950863 4.143405 6.360700 2.805987 4.993750 15 C 1.742694 4.157485 7.805930 2.978386 4.290502 16 C 5.211418 1.351910 3.580613 3.719370 3.280763 17 C 6.197869 3.606088 3.605148 2.740321 3.625161 18 C 2.533221 6.249303 9.920562 4.309957 5.659787 19 C 6.521803 2.334219 2.339995 4.849603 4.313141 20 C 7.352186 4.101159 2.349974 4.125731 4.583384 21 C 5.791012 3.393342 5.776640 4.213403 1.338721 22 C 1.710526 5.995816 10.105938 5.032153 5.792785 23 C 7.462835 3.583518 1.340379 4.975542 4.845361 24 C 3.971237 7.621432 11.063898 5.105666 6.654733 25 C 6.980248 4.991510 6.149484 4.059089 2.084462 26 C 4.694068 8.704775 12.366673 6.459160 7.755590 27 C 4.960813 8.045451 10.989736 4.843980 6.792718 28 C 6.064850 9.975199 13.459042 7.383269 8.800269 29 C 6.275536 9.403413 12.200117 6.014589 7.961571 30 C 6.748392 10.293383 13.387400 7.195907 8.896073 31 C 8.171481 11.680760 14.638540 8.423143 10.147982 32 H 2.786795 2.394329 6.061529 3.296316 4.033769 33 H 3.245917 3.872180 7.396306 2.524178 2.072982 34 H 3.188916 2.297835 6.430549 3.339995 2.055261 35 H 4.384077 4.976016 6.912472 2.508475 5.181122 36 H 4.818087 3.963562 5.428284 3.090695 5.112623 37 H 3.904083 4.670798 7.044944 3.830290 5.900873 38 H 5.137089 4.527100 6.301954 0.971688 2.524598 39 H 6.391363 4.478859 4.486647 2.327656 3.894503 40 H 6.939756 2.573815 2.603157 5.817001 4.980351 41 H 8.299338 5.180469 2.588988 4.747783 5.408226 42 H 5.651805 2.985011 5.845975 4.864693 2.123977 43 H 2.443158 6.798858 11.062622 6.061081 6.587246 44 H 7.934216 5.984633 6.556611 4.658009 3.122120 45 H 4.424070 8.674818 12.609185 6.943064 7.955664 46 H 4.887873 7.429033 10.066236 3.938505 6.166333 47 H 6.762943 10.828625 14.450877 8.412639 9.687155 48 H 7.095470 9.880133 12.311795 6.186235 8.300796 6 7 8 9 10 6 N 0.000000 7 N 5.199959 0.000000 8 N 7.022374 2.251062 0.000000 9 N 7.588197 10.900466 12.985310 0.000000 10 C 3.202682 2.956756 4.401176 10.332653 0.000000 11 C 2.479862 4.453764 5.823291 10.008386 1.553120 12 C 3.571257 2.421088 3.593987 10.411877 1.543656 13 C 4.633830 3.280259 4.144097 11.749794 1.526161 14 C 2.983870 5.378171 6.879745 10.017598 2.538881 15 C 1.295361 4.926542 6.455357 8.844328 2.525941 16 C 5.503605 4.071064 4.238692 12.867500 2.557828 17 C 5.432022 3.597900 4.515549 12.102860 2.539921 18 C 1.375493 6.062780 7.812343 6.844971 4.387455 19 C 6.825782 4.956101 4.696914 14.151067 3.846015 20 C 6.767625 4.563261 4.949162 13.447780 3.829226 21 C 6.076258 2.197116 1.321154 12.456662 3.520182 22 C 2.309372 6.456989 7.904561 7.752926 4.740098 23 C 7.344075 5.136508 5.013727 14.388241 4.309801 24 C 2.447433 6.829564 8.740069 5.378847 5.500367 25 C 6.505295 1.320310 1.351939 12.048952 4.058009 26 C 3.732436 7.982000 9.800901 4.820005 6.776937 27 C 2.819738 6.703771 8.797491 4.821322 5.574763 28 C 4.863168 8.873025 10.780528 3.501521 7.877821 29 C 4.200835 7.738472 9.873721 3.502495 6.866575 30 C 5.054428 8.767618 10.817797 2.586409 7.920836 31 C 6.446982 9.917193 11.992683 1.159485 9.239438 32 H 3.318844 4.918260 5.903840 10.904479 2.133027 33 H 3.009053 2.716451 4.197473 9.441118 2.150233 34 H 3.970431 3.295796 3.910627 11.014748 2.194337 35 H 2.730661 5.318200 7.083134 9.212224 2.808647 36 H 4.015896 5.452537 6.763745 10.964416 2.750368 37 H 3.224444 6.385196 7.829536 10.063291 3.485107 38 H 3.785484 2.026260 4.126198 9.696165 1.927772 39 H 5.189201 3.549275 4.891981 11.383453 2.707619 40 H 7.567915 5.758812 5.177518 15.002656 4.704304 41 H 7.497407 5.170771 5.589025 13.836210 4.698824 42 H 6.379373 3.221692 2.148475 13.014945 3.915398 43 H 3.348606 7.285511 8.628070 7.723598 5.747535 44 H 7.236489 2.096763 2.144199 12.296054 4.891805 45 H 4.091837 8.342815 9.998321 5.620259 7.056758 46 H 2.438636 5.991511 8.145145 5.638542 4.806723 47 H 5.826239 9.802097 11.642688 3.482570 8.849267 48 H 4.827929 7.915456 10.115518 3.484269 7.202826 11 12 13 14 15 11 C 0.000000 12 C 2.538151 0.000000 13 C 2.515986 2.524429 0.000000 14 C 1.525980 3.890485 3.054570 0.000000 15 C 1.500158 2.875415 3.847945 2.482379 0.000000 16 C 3.167156 3.064729 1.390170 3.841058 4.483965 17 C 3.537594 3.648882 1.391884 3.572557 4.870848 18 C 3.659708 4.395242 5.859102 4.260795 2.213561 19 C 4.437930 4.368575 2.443233 4.852638 5.816494 20 C 4.712226 4.803650 2.431522 4.633603 6.126095 21 C 4.791721 2.523032 3.430377 5.993169 5.375113 22 C 3.901980 4.474182 6.137406 4.769227 2.429299 23 C 5.050242 5.065787 2.783657 5.157676 6.497086 24 C 4.918886 5.533669 6.989325 5.292634 3.573333 25 C 5.581910 3.464653 3.995846 6.491414 6.158238 26 C 6.146470 6.649483 8.278284 6.574822 4.715103 27 C 5.192245 5.819696 7.001751 5.308088 4.107647 28 C 7.332834 7.788548 9.377332 7.635528 5.959006 29 C 6.550317 7.090832 8.267146 6.571089 5.489326 30 C 7.510486 7.985621 9.376838 7.637924 6.286748 31 C 8.882104 9.313257 10.673382 8.936342 7.695264 32 H 1.090488 2.803281 2.632205 2.152481 2.108566 33 H 2.846739 1.088508 3.443419 4.168092 2.624885 34 H 2.715340 1.085600 2.894112 4.193580 3.012728 35 H 2.152740 4.159766 3.517344 1.086952 2.720185 36 H 2.163928 4.222317 2.679458 1.088816 3.432623 37 H 2.157822 4.687455 3.994903 1.088500 2.727487 38 H 3.218057 2.428637 2.677125 3.755342 3.737367 39 H 3.716705 3.897414 2.124990 3.558563 4.884872 40 H 5.155201 5.039425 3.415814 5.643946 6.466358 41 H 5.587130 5.716575 3.413699 5.323759 6.974503 42 H 4.942993 2.859177 3.757473 6.229285 5.514226 43 H 4.933507 5.329702 7.130457 5.814425 3.485259 44 H 6.436472 4.444454 4.777293 7.212221 7.013150 45 H 6.332231 6.798737 8.542856 6.894623 4.841854 46 H 4.538095 5.244073 6.160880 4.533300 3.699889 47 H 8.270167 8.677513 10.357016 8.613753 6.852639 48 H 7.010535 7.542271 8.517576 6.885647 6.118209 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.616986 6.741835 0.000000 19 C 1.380423 2.780349 7.971739 0.000000 20 C 2.749397 1.388298 8.080073 2.420855 0.000000 21 C 3.405936 4.181571 6.830725 4.132943 4.802229 22 C 6.631540 7.218752 1.368629 7.985564 8.492573 23 C 2.357714 2.379764 8.593977 1.383178 1.381939 24 C 7.883798 7.710930 1.466357 9.227800 9.080017 25 C 4.520164 4.133480 7.345279 5.112049 4.761491 26 C 9.092511 9.064154 2.502964 10.453101 10.431476 27 C 8.077481 7.485461 2.473454 9.366763 8.852049 28 C 10.282149 10.050725 3.768546 11.632943 11.428246 29 C 9.392790 8.647112 3.749794 10.663258 10.000487 30 C 10.421509 9.868820 4.258589 11.733201 11.237641 31 C 11.763243 11.081952 5.685491 13.058833 12.438582 32 H 2.763758 3.830079 4.304993 3.981952 4.796778 33 H 4.117461 4.452241 3.624630 5.439675 5.702840 34 H 2.948893 4.201415 4.644288 4.235433 5.203553 35 H 4.559352 3.782007 4.046406 5.575126 4.941290 36 H 3.384246 2.935928 5.319780 4.159619 3.787282 37 H 4.562633 4.568166 4.303828 5.516680 5.517798 38 H 3.949317 2.842135 4.892984 4.994413 4.150380 39 H 3.343365 1.079666 6.515749 3.859971 2.142590 40 H 2.146543 3.859132 8.636564 1.078836 3.402753 41 H 3.828816 2.159471 8.836376 3.391325 1.079534 42 H 3.349604 4.695777 7.058971 4.013686 5.210137 43 H 7.543504 8.250114 2.210229 8.889206 9.512332 44 H 5.387359 4.646003 8.084608 5.849996 5.154922 45 H 9.215133 9.456002 2.732904 10.581800 10.800646 46 H 7.316000 6.529576 2.658500 8.557863 7.882162 47 H 11.210720 11.076954 4.641242 12.571799 12.454355 48 H 9.729658 8.728469 4.614369 10.942205 10.044369 21 22 23 24 25 21 C 0.000000 22 C 6.794403 0.000000 23 C 4.757447 8.800956 0.000000 24 C 7.884484 2.532143 9.734701 0.000000 25 C 2.087353 7.661479 5.194998 8.113581 0.000000 26 C 8.923878 3.020626 11.034821 1.398907 9.228618 27 C 8.097548 3.763043 9.680276 1.398419 7.985057 28 C 9.999488 4.399812 12.128899 2.417406 10.100925 29 C 9.267048 4.942567 10.905377 2.417933 8.974289 30 C 10.159118 5.202781 12.074757 2.792439 9.988837 31 C 11.411058 6.606345 13.338314 4.219363 11.097702 32 H 4.766015 4.220712 4.829881 5.676943 5.908143 33 H 3.239251 3.783004 6.087298 4.649123 3.881877 34 H 2.641626 4.404373 5.188295 5.926423 4.126924 35 H 6.314566 4.846030 5.703282 4.828507 6.494035 36 H 5.971413 5.788371 4.299023 6.346446 6.423771 37 H 6.862586 4.691755 5.911707 5.335483 7.510036 38 H 3.746591 5.593100 5.039526 5.591272 3.224602 39 H 4.669549 7.183275 3.362964 7.314422 4.214555 40 H 4.583569 8.502665 2.156314 9.956353 5.809102 41 H 5.634003 9.354262 2.136862 9.737519 5.269832 42 H 1.077176 6.820713 4.893674 8.226142 3.143700 43 H 7.509614 1.076264 9.767968 2.938332 8.444715 44 H 3.128264 8.510044 5.718693 8.724892 1.077097 45 H 9.035979 2.723787 11.283135 2.156115 9.560755 46 H 7.497371 4.023400 8.773990 2.139058 7.278001 47 H 10.844901 5.058876 13.117973 3.396994 11.005823 48 H 9.621523 5.880308 11.051428 3.397782 9.110876 26 27 28 29 30 26 C 0.000000 27 C 2.408848 0.000000 28 C 1.381229 2.782091 0.000000 29 C 2.782576 1.382144 2.421209 0.000000 30 C 2.404927 2.404540 1.398811 1.397716 0.000000 31 C 3.709149 3.709415 2.447244 2.446870 1.426925 32 H 6.797047 6.118302 8.058330 7.492554 8.366610 33 H 5.712600 4.972253 6.814516 6.205113 7.031009 34 H 6.931401 6.423940 8.163572 7.736355 8.523100 35 H 6.170675 4.591251 7.098135 5.771027 6.930899 36 H 7.647538 6.281627 8.690159 7.510258 8.634044 37 H 6.506254 5.486418 7.584215 6.725501 7.683549 38 H 6.900806 5.269580 7.760741 6.347418 7.523359 39 H 8.696245 6.910758 9.574864 7.980181 9.260457 40 H 11.124770 10.201250 12.353158 11.525088 12.541085 41 H 11.113873 9.377175 12.035920 10.445653 11.735949 42 H 9.198933 8.596400 10.354021 9.821175 10.641404 43 H 2.913227 4.305285 4.245252 5.303834 5.282508 44 H 9.843778 8.455024 10.614592 9.335557 10.384881 45 H 1.080714 3.393519 2.125967 3.863214 3.379139 46 H 3.382833 1.079782 3.861779 2.141632 3.387676 47 H 2.140410 3.862300 1.080225 3.399268 2.151690 48 H 3.862896 2.141827 3.399353 1.080333 2.150488 31 32 33 34 35 31 C 0.000000 32 H 9.763454 0.000000 33 H 8.347366 3.320209 0.000000 34 H 9.891538 2.562395 1.772955 0.000000 35 H 8.166726 3.050999 4.243204 4.685213 0.000000 36 H 9.903706 2.502676 4.719007 4.513722 1.770773 37 H 8.982172 2.478137 4.894155 4.821701 1.768411 38 H 8.693656 4.022657 2.544027 3.483124 3.452546 39 H 10.405300 4.277082 4.486823 4.652548 3.446558 40 H 13.893248 4.517856 6.118192 4.702562 6.458576 41 H 12.872276 5.765481 6.550233 6.204940 5.487326 42 H 11.939689 4.684473 3.631448 2.540049 6.706618 43 H 6.615881 5.154252 4.597792 5.163708 5.904396 44 H 11.405847 6.842546 4.769269 5.175030 7.103356 45 H 4.571099 6.830944 5.890239 6.915622 6.648770 46 H 4.585514 5.546543 4.510499 5.950882 3.716062 47 H 2.667576 8.935435 7.687521 8.985714 8.120868 48 H 2.666962 8.015942 6.709714 8.287978 5.974564 36 37 38 39 40 36 H 0.000000 37 H 1.767883 0.000000 38 H 3.934255 4.792060 0.000000 39 H 3.058642 4.606574 2.381137 0.000000 40 H 4.981716 6.185625 5.966119 4.938727 0.000000 41 H 4.436481 6.201696 4.704896 2.493375 4.285889 42 H 6.206407 6.987683 4.559169 5.339458 4.228732 43 H 6.830337 5.665398 6.567719 8.234533 9.340476 44 H 7.100997 8.264846 3.741668 4.570304 6.575572 45 H 7.975145 6.743080 7.404103 9.199681 11.166289 46 H 5.433612 4.849368 4.390231 5.900079 9.442643 47 H 9.680924 8.506619 8.777298 10.627030 13.255374 48 H 7.736983 7.113888 6.456931 7.957362 11.860034 41 42 43 44 45 41 H 0.000000 42 H 6.128059 0.000000 43 H 10.392875 7.466344 0.000000 44 H 5.462793 4.156384 9.297050 0.000000 45 H 11.555899 9.190592 2.254446 10.253818 0.000000 46 H 8.360937 8.058225 4.771667 7.719394 4.281308 47 H 13.083608 11.153795 4.694980 11.528045 2.449408 48 H 10.383725 10.262884 6.321002 9.361450 4.943511 46 47 48 46 H 0.000000 47 H 4.941999 0.000000 48 H 2.474765 4.290548 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898664 0.0621922 0.0603521 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0914644633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0516370393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000302 -0.000961 -0.000458 Rot= 1.000000 0.000224 -0.000020 0.000085 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2435 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3643 237. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55905912 A.U. after 9 cycles NFock= 9 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 0.000089135 -0.000008685 0.000213796 2 9 0.000039102 0.000002671 0.000022113 3 9 0.000097448 0.000015352 0.000023550 4 8 0.000094413 0.000104655 0.000083906 5 7 0.000082833 -0.000055169 -0.000260016 6 7 -0.000215495 0.000039320 -0.000040031 7 7 0.000190458 -0.000189723 -0.000090392 8 7 -0.000168470 0.000011035 0.000187622 9 7 0.000105045 0.000064965 -0.000116914 10 6 -0.000031365 0.000339265 -0.000087528 11 6 0.000030781 -0.000199394 0.000091016 12 6 -0.000003248 0.000070155 0.000004318 13 6 -0.000070982 -0.000069629 0.000283348 14 6 -0.000031798 -0.000037173 -0.000057419 15 6 0.000008522 0.000081588 -0.000187495 16 6 -0.000054748 -0.000025955 -0.000144001 17 6 -0.000186487 -0.000014591 -0.000272127 18 6 0.000067195 -0.000079464 0.000120786 19 6 0.000149213 0.000016638 0.000114729 20 6 0.000141364 0.000030101 -0.000018642 21 6 -0.000199380 0.000161785 0.000058772 22 6 -0.000028937 0.000028773 -0.000108891 23 6 -0.000205106 -0.000032651 -0.000062725 24 6 0.000017206 -0.000031695 0.000123008 25 6 0.000153702 -0.000143821 0.000122764 26 6 0.000064626 -0.000005842 0.000129801 27 6 0.000081404 0.000058125 -0.000308945 28 6 0.000083913 -0.000035923 0.000185291 29 6 -0.000133098 0.000012781 -0.000105459 30 6 -0.000021059 0.000060504 -0.000180112 31 6 -0.000210223 -0.000116782 0.000248151 32 1 -0.000047093 0.000061695 -0.000042407 33 1 -0.000018718 0.000028036 0.000043100 34 1 0.000040034 0.000002451 -0.000047946 35 1 0.000027600 -0.000018198 -0.000049973 36 1 0.000073179 0.000005982 0.000034746 37 1 -0.000014710 0.000036148 -0.000004202 38 1 -0.000065218 -0.000127353 0.000094340 39 1 -0.000034410 0.000017403 0.000040402 40 1 -0.000025047 -0.000008357 0.000022065 41 1 -0.000011924 0.000001024 -0.000038290 42 1 0.000033057 -0.000029191 -0.000046860 43 1 0.000028189 -0.000037389 0.000027029 44 1 0.000013832 -0.000035077 0.000013452 45 1 0.000020746 0.000034563 -0.000032089 46 1 0.000101311 0.000026951 0.000003114 47 1 -0.000020769 -0.000013202 0.000044317 48 1 -0.000036024 0.000003297 -0.000033074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339265 RMS 0.000104526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295812 RMS 0.000074490 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.54D-06 DEPred=-6.05D-06 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 8.4853D-01 1.1627D-01 Trust test= 5.86D-01 RLast= 3.88D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00361 0.00426 0.00487 0.00836 Eigenvalues --- 0.01014 0.01177 0.01322 0.01518 0.01688 Eigenvalues --- 0.01727 0.01744 0.01786 0.01840 0.02027 Eigenvalues --- 0.02114 0.02121 0.02182 0.02188 0.02212 Eigenvalues --- 0.02224 0.02227 0.02235 0.02239 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02331 0.02346 0.02441 0.02524 0.02575 Eigenvalues --- 0.02611 0.02718 0.03749 0.03934 0.04826 Eigenvalues --- 0.05327 0.05502 0.05669 0.05748 0.05756 Eigenvalues --- 0.06037 0.06688 0.07725 0.09214 0.12736 Eigenvalues --- 0.15148 0.15851 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16042 0.16310 0.16760 Eigenvalues --- 0.17199 0.18195 0.18577 0.22004 0.22315 Eigenvalues --- 0.22396 0.22525 0.23295 0.23649 0.23977 Eigenvalues --- 0.24080 0.24360 0.24656 0.24921 0.24982 Eigenvalues --- 0.24993 0.25000 0.25002 0.25374 0.26298 Eigenvalues --- 0.27461 0.27820 0.28974 0.29422 0.29874 Eigenvalues --- 0.30622 0.32339 0.33137 0.33394 0.34757 Eigenvalues --- 0.34939 0.34974 0.35061 0.35318 0.35458 Eigenvalues --- 0.35812 0.35925 0.35937 0.36003 0.36037 Eigenvalues --- 0.36090 0.36147 0.36226 0.36349 0.36474 Eigenvalues --- 0.36544 0.40244 0.41538 0.42153 0.42885 Eigenvalues --- 0.43452 0.43983 0.45796 0.46203 0.46576 Eigenvalues --- 0.47312 0.47697 0.47958 0.48030 0.48375 Eigenvalues --- 0.48521 0.48816 0.49410 0.50612 0.52607 Eigenvalues --- 0.53268 0.54356 0.55663 0.57471 0.61087 Eigenvalues --- 0.65568 0.66328 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.91182529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26302 0.16021 -0.26613 0.01848 -0.12405 RFO-DIIS coefs: 0.01461 -0.06614 Iteration 1 RMS(Cart)= 0.01069687 RMS(Int)= 0.00002258 Iteration 2 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29321 0.00020 -0.00045 0.00058 0.00013 3.29335 R2 3.23242 -0.00003 -0.00002 -0.00003 -0.00006 3.23237 R3 2.55474 0.00003 -0.00023 0.00010 -0.00013 2.55461 R4 2.53295 -0.00010 0.00026 -0.00022 0.00004 2.53299 R5 2.65816 -0.00013 0.00034 -0.00035 -0.00001 2.65815 R6 1.83622 -0.00012 0.00009 -0.00013 -0.00004 1.83619 R7 2.55192 -0.00020 0.00022 -0.00032 -0.00010 2.55182 R8 2.73138 -0.00027 0.00038 -0.00052 -0.00014 2.73124 R9 2.52982 0.00017 -0.00029 0.00032 0.00003 2.52985 R10 2.44788 -0.00006 0.00015 -0.00013 0.00003 2.44791 R11 2.59931 0.00014 -0.00007 0.00019 0.00012 2.59942 R12 2.49502 -0.00001 -0.00005 0.00002 -0.00003 2.49499 R13 2.49662 -0.00014 0.00027 -0.00027 0.00000 2.49662 R14 2.55479 0.00018 -0.00007 0.00018 0.00011 2.55490 R15 2.19111 0.00016 -0.00004 0.00009 0.00005 2.19116 R16 2.93497 0.00009 -0.00008 0.00023 0.00015 2.93512 R17 2.91709 -0.00013 0.00023 -0.00045 -0.00022 2.91686 R18 2.88403 0.00017 -0.00016 0.00047 0.00032 2.88434 R19 2.88368 0.00006 -0.00001 0.00016 0.00014 2.88383 R20 2.83489 0.00001 0.00012 -0.00005 0.00007 2.83496 R21 2.06072 -0.00002 -0.00002 -0.00004 -0.00006 2.06067 R22 2.05698 -0.00001 0.00000 -0.00001 -0.00000 2.05698 R23 2.05149 -0.00006 0.00004 -0.00012 -0.00007 2.05141 R24 2.62704 -0.00010 0.00021 -0.00020 0.00002 2.62706 R25 2.63028 0.00026 -0.00031 0.00048 0.00016 2.63044 R26 2.05404 0.00004 -0.00012 0.00011 -0.00000 2.05404 R27 2.05756 -0.00008 0.00007 -0.00019 -0.00012 2.05745 R28 2.05697 -0.00004 0.00002 -0.00008 -0.00006 2.05691 R29 2.60862 -0.00008 0.00006 -0.00014 -0.00008 2.60854 R30 2.62350 -0.00007 0.00017 -0.00013 0.00003 2.62354 R31 2.04027 -0.00005 0.00004 -0.00011 -0.00007 2.04021 R32 2.58633 -0.00006 0.00008 -0.00009 -0.00002 2.58632 R33 2.77101 0.00007 0.00004 0.00012 0.00015 2.77117 R34 2.61383 0.00011 -0.00004 0.00017 0.00014 2.61396 R35 2.03870 0.00003 -0.00002 0.00007 0.00005 2.03875 R36 2.61149 0.00009 -0.00017 0.00017 -0.00000 2.61148 R37 2.04002 0.00004 -0.00004 0.00009 0.00005 2.04007 R38 2.03557 -0.00004 0.00005 -0.00009 -0.00004 2.03552 R39 2.03384 0.00004 -0.00003 0.00008 0.00005 2.03389 R40 2.64355 0.00009 0.00003 0.00011 0.00014 2.64369 R41 2.64263 0.00030 -0.00014 0.00048 0.00034 2.64296 R42 2.03542 -0.00003 0.00007 -0.00009 -0.00002 2.03540 R43 2.61014 -0.00008 -0.00003 -0.00011 -0.00013 2.61001 R44 2.04225 -0.00004 0.00003 -0.00008 -0.00004 2.04221 R45 2.61187 -0.00015 0.00009 -0.00024 -0.00015 2.61172 R46 2.04049 -0.00009 0.00002 -0.00017 -0.00015 2.04034 R47 2.64337 0.00019 -0.00007 0.00031 0.00024 2.64361 R48 2.04133 0.00001 0.00000 0.00002 0.00002 2.04135 R49 2.64130 0.00009 -0.00007 0.00013 0.00006 2.64136 R50 2.04153 0.00003 -0.00001 0.00006 0.00005 2.04159 R51 2.69650 -0.00016 0.00009 -0.00028 -0.00019 2.69630 A1 1.56050 -0.00002 0.00020 -0.00015 0.00005 1.56055 A2 1.86531 -0.00022 0.00038 -0.00098 -0.00060 1.86471 A3 2.09351 -0.00025 0.00035 -0.00050 -0.00015 2.09336 A4 1.91248 0.00017 -0.00006 0.00036 0.00030 1.91278 A5 2.26786 0.00008 -0.00023 0.00020 -0.00003 2.26783 A6 1.95325 -0.00001 0.00003 -0.00001 0.00002 1.95327 A7 1.79078 -0.00020 0.00046 -0.00073 -0.00028 1.79050 A8 1.79203 -0.00016 0.00058 -0.00066 -0.00009 1.79194 A9 1.87219 0.00004 -0.00020 0.00005 -0.00015 1.87203 A10 1.89713 -0.00009 0.00018 -0.00044 -0.00026 1.89687 A11 1.92860 0.00008 -0.00025 0.00103 0.00078 1.92938 A12 1.92146 0.00000 0.00061 -0.00043 0.00018 1.92164 A13 1.91256 -0.00007 0.00026 -0.00020 0.00005 1.91262 A14 1.93100 0.00004 -0.00058 -0.00000 -0.00058 1.93041 A15 1.93877 0.00008 -0.00030 0.00025 -0.00006 1.93871 A16 1.94832 -0.00004 0.00030 -0.00039 -0.00009 1.94823 A17 1.85459 -0.00005 0.00057 -0.00054 0.00002 1.85461 A18 1.92386 -0.00005 0.00028 -0.00026 0.00001 1.92388 A19 1.91255 0.00000 -0.00057 0.00039 -0.00018 1.91238 A20 1.88347 0.00006 -0.00029 0.00058 0.00029 1.88376 A21 1.92908 -0.00026 0.00029 -0.00089 -0.00060 1.92848 A22 1.90201 0.00000 -0.00006 -0.00006 -0.00012 1.90190 A23 1.88049 0.00014 -0.00038 0.00044 0.00005 1.88054 A24 1.89038 0.00011 0.00040 0.00036 0.00075 1.89113 A25 1.95419 0.00005 -0.00024 0.00012 -0.00012 1.95407 A26 1.90714 -0.00005 -0.00000 0.00003 0.00003 1.90716 A27 2.13827 -0.00011 -0.00013 -0.00028 -0.00041 2.13786 A28 2.11090 0.00015 -0.00004 0.00045 0.00041 2.11131 A29 2.03402 -0.00004 0.00017 -0.00017 -0.00000 2.03401 A30 1.91653 0.00006 0.00013 0.00026 0.00039 1.91693 A31 1.93010 -0.00001 -0.00010 -0.00001 -0.00010 1.93000 A32 1.92196 -0.00003 0.00002 -0.00017 -0.00015 1.92181 A33 1.90153 -0.00002 -0.00002 0.00003 0.00001 1.90154 A34 1.89821 -0.00002 -0.00004 -0.00006 -0.00010 1.89811 A35 1.89499 0.00000 0.00001 -0.00007 -0.00006 1.89493 A36 1.98696 -0.00002 -0.00008 0.00000 -0.00008 1.98689 A37 2.11703 0.00010 -0.00008 0.00030 0.00022 2.11725 A38 2.17918 -0.00009 0.00016 -0.00030 -0.00014 2.17904 A39 2.07532 -0.00007 0.00016 -0.00020 -0.00004 2.07528 A40 2.04832 0.00001 0.00007 0.00000 0.00007 2.04839 A41 2.15951 0.00006 -0.00022 0.00019 -0.00003 2.15948 A42 2.12918 0.00000 -0.00000 0.00004 0.00004 2.12922 A43 2.06007 -0.00001 0.00024 -0.00011 0.00013 2.06020 A44 2.09391 0.00000 -0.00024 0.00007 -0.00018 2.09374 A45 2.00036 -0.00000 0.00002 -0.00002 -0.00000 2.00036 A46 2.07469 0.00012 0.00005 0.00027 0.00032 2.07501 A47 2.20812 -0.00011 -0.00007 -0.00025 -0.00032 2.20780 A48 2.04391 0.00001 0.00001 0.00003 0.00004 2.04395 A49 2.11347 -0.00000 -0.00004 0.00002 -0.00002 2.11346 A50 2.12579 -0.00001 0.00003 -0.00005 -0.00002 2.12577 A51 2.06681 -0.00002 -0.00010 0.00001 -0.00009 2.06672 A52 2.12230 0.00001 -0.00005 0.00004 -0.00002 2.12228 A53 2.09408 0.00001 0.00015 -0.00005 0.00010 2.09418 A54 1.92598 -0.00002 -0.00031 0.00015 -0.00015 1.92582 A55 2.14181 -0.00003 0.00053 -0.00033 0.00021 2.14202 A56 2.21537 0.00005 -0.00023 0.00017 -0.00006 2.21532 A57 1.92368 0.00005 -0.00017 0.00018 0.00001 1.92369 A58 2.10819 -0.00003 0.00001 -0.00009 -0.00008 2.10810 A59 2.25132 -0.00002 0.00016 -0.00009 0.00008 2.25139 A60 2.06714 0.00001 -0.00011 0.00006 -0.00005 2.06709 A61 2.08311 0.00001 -0.00004 0.00005 0.00001 2.08312 A62 2.13293 -0.00002 0.00015 -0.00011 0.00004 2.13297 A63 2.12461 -0.00015 0.00006 -0.00039 -0.00033 2.12428 A64 2.08362 0.00010 0.00009 0.00022 0.00030 2.08392 A65 2.07496 0.00004 -0.00014 0.00017 0.00003 2.07498 A66 2.00330 0.00020 -0.00066 0.00087 0.00021 2.00351 A67 2.12345 -0.00012 0.00029 -0.00051 -0.00023 2.12322 A68 2.15642 -0.00008 0.00037 -0.00035 0.00002 2.15644 A69 2.10847 -0.00003 0.00008 -0.00012 -0.00004 2.10843 A70 2.09903 0.00004 0.00003 0.00014 0.00017 2.09920 A71 2.07565 -0.00001 -0.00010 -0.00002 -0.00012 2.07553 A72 2.10870 0.00000 0.00006 0.00001 0.00007 2.10877 A73 2.07314 0.00006 0.00005 0.00020 0.00025 2.07339 A74 2.10134 -0.00006 -0.00011 -0.00021 -0.00032 2.10102 A75 2.09055 -0.00006 0.00007 -0.00016 -0.00009 2.09046 A76 2.10007 -0.00002 -0.00002 -0.00013 -0.00016 2.09991 A77 2.09255 0.00008 -0.00004 0.00029 0.00025 2.09280 A78 2.09023 -0.00009 0.00007 -0.00027 -0.00020 2.09002 A79 2.10091 0.00001 -0.00004 -0.00001 -0.00005 2.10085 A80 2.09205 0.00008 -0.00003 0.00028 0.00026 2.09231 A81 2.09346 0.00013 -0.00014 0.00038 0.00024 2.09370 A82 2.09446 -0.00010 0.00013 -0.00022 -0.00009 2.09437 A83 2.09527 -0.00003 0.00000 -0.00016 -0.00015 2.09512 A84 3.14023 0.00014 0.00054 -0.00072 -0.00018 3.14005 A85 3.14220 -0.00002 0.00016 -0.00069 -0.00052 3.14167 D1 0.00557 -0.00001 0.00010 -0.00021 -0.00011 0.00546 D2 -3.13003 -0.00002 0.00032 -0.00094 -0.00062 -3.13065 D3 -0.00486 -0.00000 0.00014 -0.00023 -0.00009 -0.00494 D4 3.13362 0.00002 0.00018 0.00066 0.00083 3.13445 D5 -2.88851 -0.00001 -0.00202 0.00113 -0.00089 -2.88941 D6 -0.81138 -0.00004 -0.00131 0.00041 -0.00091 -0.81229 D7 1.31072 0.00000 -0.00207 0.00076 -0.00131 1.30941 D8 3.02386 0.00005 -0.00005 0.00126 0.00121 3.02507 D9 0.01453 0.00003 -0.00046 0.00084 0.00038 0.01491 D10 -1.01087 -0.00001 0.00235 -0.00076 0.00159 -1.00928 D11 1.06459 -0.00003 0.00297 -0.00090 0.00208 1.06667 D12 3.13203 -0.00000 0.00272 -0.00064 0.00208 3.13411 D13 1.96795 0.00001 0.00290 -0.00026 0.00264 1.97059 D14 -2.23977 -0.00000 0.00352 -0.00039 0.00313 -2.23664 D15 -0.17233 0.00002 0.00326 -0.00014 0.00313 -0.16921 D16 -0.02102 -0.00002 0.00053 -0.00077 -0.00025 -0.02127 D17 3.12747 -0.00002 0.00080 -0.00047 0.00033 3.12780 D18 -3.01303 -0.00002 -0.00001 -0.00118 -0.00118 -3.01421 D19 0.13546 -0.00001 0.00027 -0.00087 -0.00060 0.13486 D20 -0.00458 0.00002 -0.00032 0.00059 0.00027 -0.00431 D21 3.13077 0.00004 -0.00055 0.00135 0.00080 3.13157 D22 0.00070 -0.00002 0.00044 -0.00078 -0.00034 0.00036 D23 -3.13679 -0.00001 -0.00054 -0.00034 -0.00089 -3.13768 D24 -0.00375 -0.00002 0.00028 -0.00068 -0.00040 -0.00415 D25 3.13206 0.00000 0.00011 0.00006 0.00017 3.13223 D26 0.01730 0.00001 -0.00032 0.00032 -0.00000 0.01729 D27 -3.13155 0.00000 -0.00061 -0.00001 -0.00062 -3.13217 D28 -0.00831 0.00001 0.00002 0.00024 0.00026 -0.00804 D29 3.13919 -0.00002 0.00019 -0.00051 -0.00031 3.13888 D30 -0.92356 -0.00005 -0.00436 -0.00037 -0.00474 -0.92830 D31 1.23144 -0.00008 -0.00401 -0.00082 -0.00483 1.22662 D32 -3.00256 -0.00006 -0.00386 -0.00065 -0.00451 -3.00706 D33 -2.98496 0.00004 -0.00480 0.00036 -0.00444 -2.98940 D34 -0.82996 0.00001 -0.00445 -0.00008 -0.00453 -0.83448 D35 1.21923 0.00003 -0.00429 0.00008 -0.00421 1.21502 D36 1.17065 0.00003 -0.00464 0.00077 -0.00387 1.16678 D37 -2.95753 0.00000 -0.00428 0.00033 -0.00395 -2.96148 D38 -0.90834 0.00002 -0.00413 0.00050 -0.00364 -0.91198 D39 1.28892 -0.00005 -0.00245 0.00006 -0.00239 1.28653 D40 -0.79359 0.00003 -0.00279 0.00044 -0.00235 -0.79595 D41 -2.89763 -0.00001 -0.00290 0.00009 -0.00281 -2.90044 D42 -2.94831 -0.00005 -0.00224 -0.00039 -0.00262 -2.95093 D43 1.25236 0.00003 -0.00258 -0.00001 -0.00259 1.24978 D44 -0.85167 -0.00001 -0.00269 -0.00036 -0.00305 -0.85472 D45 -0.83171 -0.00011 -0.00189 -0.00093 -0.00282 -0.83453 D46 -2.91422 -0.00003 -0.00223 -0.00055 -0.00278 -2.91701 D47 1.26493 -0.00007 -0.00234 -0.00090 -0.00324 1.26168 D48 -3.03866 0.00002 -0.00262 -0.00050 -0.00312 -3.04178 D49 0.10199 0.00003 -0.00338 0.00009 -0.00329 0.09870 D50 1.18515 -0.00003 -0.00238 -0.00105 -0.00343 1.18172 D51 -1.95739 -0.00002 -0.00314 -0.00046 -0.00360 -1.96099 D52 -0.93670 -0.00002 -0.00294 -0.00037 -0.00331 -0.94002 D53 2.20395 -0.00001 -0.00370 0.00021 -0.00349 2.20046 D54 1.12622 0.00000 -0.00048 0.00029 -0.00020 1.12602 D55 -0.97281 -0.00001 -0.00048 0.00008 -0.00040 -0.97320 D56 -3.06719 0.00000 -0.00044 0.00028 -0.00017 -3.06735 D57 -1.04272 0.00003 -0.00085 0.00080 -0.00005 -1.04278 D58 3.14144 0.00002 -0.00085 0.00059 -0.00026 3.14118 D59 1.04705 0.00003 -0.00081 0.00079 -0.00002 1.04703 D60 -3.11307 -0.00002 -0.00032 0.00001 -0.00031 -3.11338 D61 1.07109 -0.00003 -0.00031 -0.00020 -0.00051 1.07058 D62 -1.02329 -0.00001 -0.00028 -0.00000 -0.00028 -1.02357 D63 1.85157 -0.00003 -0.00679 0.00069 -0.00610 1.84547 D64 -1.28334 -0.00005 -0.00655 -0.00012 -0.00667 -1.29001 D65 -2.26819 0.00001 -0.00677 0.00055 -0.00622 -2.27441 D66 0.88009 -0.00001 -0.00653 -0.00027 -0.00679 0.87329 D67 -0.18013 0.00002 -0.00747 0.00122 -0.00625 -0.18638 D68 2.96815 0.00001 -0.00723 0.00041 -0.00682 2.96132 D69 0.00484 0.00001 -0.00088 0.00039 -0.00049 0.00435 D70 3.13822 0.00000 -0.00063 0.00026 -0.00036 3.13785 D71 -3.13585 -0.00000 -0.00015 -0.00017 -0.00033 -3.13617 D72 -0.00247 -0.00001 0.00010 -0.00030 -0.00020 -0.00267 D73 -3.13982 -0.00001 0.00078 -0.00051 0.00028 -3.13954 D74 0.00866 -0.00002 0.00092 -0.00073 0.00020 0.00886 D75 0.00089 -0.00000 0.00007 0.00005 0.00012 0.00100 D76 -3.13382 -0.00001 0.00021 -0.00018 0.00003 -3.13379 D77 3.13574 0.00000 0.00002 0.00022 0.00024 3.13598 D78 -0.00289 -0.00000 0.00002 0.00010 0.00012 -0.00277 D79 0.00225 0.00001 -0.00023 0.00035 0.00012 0.00237 D80 -3.13638 0.00001 -0.00023 0.00023 -0.00000 -3.13638 D81 0.00078 0.00000 -0.00010 0.00013 0.00004 0.00081 D82 -3.14076 0.00000 -0.00019 0.00009 -0.00010 -3.14086 D83 3.13535 0.00001 -0.00024 0.00036 0.00012 3.13548 D84 -0.00618 0.00001 -0.00033 0.00031 -0.00002 -0.00620 D85 0.00348 0.00001 -0.00035 0.00061 0.00026 0.00374 D86 -3.13467 -0.00001 -0.00039 -0.00037 -0.00076 -3.13543 D87 3.14060 0.00001 0.00072 0.00014 0.00085 3.14145 D88 0.00245 -0.00002 0.00068 -0.00085 -0.00017 0.00229 D89 -3.03246 -0.00005 -0.00385 -0.00230 -0.00615 -3.03861 D90 0.10882 -0.00005 -0.00393 -0.00219 -0.00612 0.10270 D91 0.11378 -0.00004 -0.00497 -0.00180 -0.00677 0.10701 D92 -3.02813 -0.00004 -0.00504 -0.00169 -0.00674 -3.03487 D93 -3.14118 -0.00000 0.00019 -0.00014 0.00005 -3.14113 D94 -0.00041 -0.00001 0.00020 -0.00015 0.00005 -0.00036 D95 -0.00257 0.00000 0.00018 -0.00001 0.00017 -0.00240 D96 3.13820 -0.00000 0.00019 -0.00002 0.00017 3.13837 D97 3.13973 -0.00000 -0.00003 -0.00009 -0.00012 3.13960 D98 -0.00104 -0.00000 -0.00004 -0.00008 -0.00012 -0.00116 D99 -0.00192 -0.00000 0.00006 -0.00005 0.00001 -0.00191 D100 3.14050 0.00000 0.00005 -0.00004 0.00001 3.14051 D101 -3.13789 -0.00000 -0.00036 0.00004 -0.00031 -3.13821 D102 0.01184 -0.00001 -0.00063 -0.00020 -0.00083 0.01101 D103 0.00401 -0.00000 -0.00028 -0.00006 -0.00034 0.00367 D104 -3.12944 -0.00001 -0.00055 -0.00031 -0.00086 -3.13030 D105 3.13898 0.00000 0.00032 -0.00001 0.00032 3.13930 D106 -0.00083 0.00000 0.00019 0.00002 0.00021 -0.00062 D107 -0.00291 0.00000 0.00025 0.00010 0.00035 -0.00257 D108 3.14046 0.00000 0.00011 0.00012 0.00024 3.14070 D109 -0.00252 0.00000 0.00012 -0.00001 0.00012 -0.00240 D110 -3.13992 -0.00000 -0.00004 -0.00005 -0.00009 -3.14001 D111 3.13104 0.00001 0.00039 0.00024 0.00063 3.13167 D112 -0.00636 0.00001 0.00023 0.00019 0.00042 -0.00594 D113 0.00035 -0.00000 -0.00006 -0.00006 -0.00012 0.00023 D114 -3.14014 -0.00000 -0.00010 -0.00009 -0.00019 -3.14033 D115 3.14014 -0.00000 0.00008 -0.00009 -0.00001 3.14013 D116 -0.00035 -0.00000 0.00004 -0.00012 -0.00008 -0.00044 D117 -0.00010 0.00000 0.00007 0.00004 0.00011 0.00001 D118 -3.13974 0.00000 0.00002 0.00003 0.00005 -3.13969 D119 3.13731 0.00000 0.00023 0.00009 0.00032 3.13763 D120 -0.00233 0.00000 0.00018 0.00008 0.00026 -0.00206 D121 0.00118 -0.00000 -0.00010 -0.00001 -0.00011 0.00107 D122 3.14082 0.00000 -0.00005 0.00000 -0.00005 3.14077 D123 -3.14151 0.00000 -0.00006 0.00002 -0.00004 -3.14155 D124 -0.00187 0.00000 -0.00001 0.00003 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000296 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.055016 0.000006 NO RMS Displacement 0.010692 0.000004 NO Predicted change in Energy=-2.221603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748226 -1.557427 2.606921 2 9 0 -3.558476 -0.957197 1.730029 3 9 0 -6.920418 -0.957759 -1.516635 4 8 0 -0.779321 0.318121 -1.207197 5 7 0 -2.190453 1.987704 0.809835 6 7 0 1.565625 -1.042745 0.238986 7 7 0 -1.980519 2.726343 -0.300943 8 7 0 -3.806644 3.455703 0.795155 9 7 0 8.661484 0.767522 -1.750982 10 6 0 -1.502919 -0.183543 -0.110221 11 6 0 -0.862742 -1.543512 0.281045 12 6 0 -1.382611 0.815660 1.060090 13 6 0 -2.966768 -0.396507 -0.486349 14 6 0 -0.775547 -2.475982 -0.923837 15 6 0 0.494083 -1.359864 0.894144 16 6 0 -3.929080 -0.774911 0.442824 17 6 0 -3.403448 -0.216055 -1.795673 18 6 0 2.659131 -0.931837 1.066087 19 6 0 -5.259720 -0.970315 0.131917 20 6 0 -4.729963 -0.401563 -2.160863 21 6 0 -3.287870 2.425471 1.439319 22 6 0 2.400830 -1.174287 2.388063 23 6 0 -5.634429 -0.775736 -1.185319 24 6 0 3.955506 -0.572686 0.482252 25 6 0 -2.974843 3.594071 -0.261659 26 6 0 5.128038 -0.562054 1.245271 27 6 0 4.027627 -0.231353 -0.872135 28 6 0 6.338611 -0.216866 0.676979 29 6 0 5.233523 0.114521 -1.452035 30 6 0 6.397657 0.124152 -0.678472 31 6 0 7.646102 0.479262 -1.271011 32 1 0 -1.515720 -1.982398 1.036093 33 1 0 -0.340228 1.116562 1.148081 34 1 0 -1.710871 0.381948 1.999548 35 1 0 -0.102999 -2.055952 -1.667285 36 1 0 -1.757675 -2.613626 -1.373130 37 1 0 -0.395039 -3.448690 -0.617547 38 1 0 -1.023049 1.254044 -1.300908 39 1 0 -2.674669 0.070806 -2.538772 40 1 0 -5.972047 -1.259606 0.888779 41 1 0 -5.061523 -0.260474 -3.178513 42 1 0 -3.657374 1.976393 2.345992 43 1 0 3.075694 -1.147201 3.226050 44 1 0 -3.095369 4.350242 -1.019150 45 1 0 5.099842 -0.832061 2.291309 46 1 0 3.121932 -0.240859 -1.459829 47 1 0 7.239410 -0.212702 1.273175 48 1 0 5.280612 0.378061 -2.498701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435865 0.000000 3 F 8.727624 4.673701 0.000000 4 O 4.516478 4.239980 6.279864 0.000000 5 N 4.943005 3.375009 6.038277 2.974427 0.000000 6 N 2.557373 5.337316 8.666162 3.072812 4.859796 7 N 5.852555 4.492579 6.281171 2.839667 1.350366 8 N 7.011477 4.517661 5.875253 4.797762 2.183417 9 N 9.328256 12.822617 15.678877 9.467125 11.216557 10 C 3.786565 2.865375 5.650372 1.406633 2.456322 11 C 2.829331 3.116135 6.345880 2.384847 3.809451 12 C 3.544671 2.885521 6.360175 2.398352 1.445311 13 C 4.971643 2.361530 4.124056 2.411480 2.822626 14 C 3.953718 4.134538 6.357346 2.808436 4.993202 15 C 1.742764 4.157412 7.806943 2.975369 4.291858 16 C 5.212757 1.351841 3.580644 3.719982 3.284747 17 C 6.198267 3.606093 3.605145 2.741840 3.621683 18 C 2.533198 6.253007 9.921637 4.307339 5.666379 19 C 6.524244 2.334174 2.340042 4.850492 4.316232 20 C 7.353798 4.101238 2.349996 4.127347 4.580694 21 C 5.789373 3.405904 5.777483 4.211626 1.338737 22 C 1.710496 5.999455 10.108373 5.026583 5.793865 23 C 7.465280 3.583541 1.340400 4.976853 4.845432 24 C 3.971219 7.626580 11.064789 5.105523 6.666012 25 C 6.973372 5.002149 6.153185 4.055393 2.084174 26 C 4.693358 8.708998 12.367295 6.456485 7.762163 27 C 4.961530 8.052768 10.991030 4.849839 6.813058 28 C 6.064173 9.980448 13.459670 7.382499 8.810375 29 C 6.276020 9.411342 12.201322 6.021270 7.983752 30 C 6.748154 10.300231 13.388210 7.199040 8.913109 31 C 8.171118 11.688123 14.639292 8.427206 10.166766 32 H 2.788110 2.388605 6.064409 3.296515 4.033381 33 H 3.234681 3.872500 7.396108 2.525400 2.072831 34 H 3.190177 2.297737 6.426332 3.339921 2.055205 35 H 4.386565 4.968835 6.906947 2.511038 5.181191 36 H 4.820364 3.951739 5.423690 3.095133 5.111250 37 H 3.909109 4.661114 7.042277 3.832000 5.900450 38 H 5.129611 4.528196 6.302188 0.971668 2.521175 39 H 6.391049 4.478903 4.486546 2.329507 3.888719 40 H 6.942822 2.573806 2.603178 5.817795 4.985149 41 H 8.300995 5.180575 2.589118 4.749539 5.404098 42 H 5.653784 2.999190 5.846075 4.863970 2.124091 43 H 2.443095 6.803410 11.065767 6.054914 6.587718 44 H 7.926043 5.995112 6.561506 4.653755 3.121801 45 H 4.422932 8.677393 12.609634 6.937364 7.955767 46 H 4.889406 7.437485 10.068066 3.949184 6.191874 47 H 6.761852 10.833159 14.451259 8.410355 9.694266 48 H 7.096198 9.889113 12.313164 6.196319 8.327915 6 7 8 9 10 6 N 0.000000 7 N 5.203142 0.000000 8 N 7.028986 2.251251 0.000000 9 N 7.588692 10.917500 13.006281 0.000000 10 C 3.205642 2.954981 4.401246 10.339812 0.000000 11 C 2.479820 4.451943 5.824347 10.009041 1.553200 12 C 3.580500 2.420871 3.593877 10.430162 1.543538 13 C 4.635334 3.280130 4.145740 11.754595 1.526329 14 C 2.981176 5.376257 6.879489 10.013093 2.538960 15 C 1.295376 4.924324 6.457223 8.844710 2.525964 16 C 5.505004 4.075397 4.247025 12.873002 2.557700 17 C 5.432765 3.593974 4.511848 12.105040 2.540436 18 C 1.375555 6.064438 7.818578 6.844848 4.389340 19 C 6.826570 4.960424 4.705417 14.155045 3.845932 20 C 6.767926 4.560980 4.946621 13.448628 3.829683 21 C 6.084878 2.197318 1.321156 12.478537 3.520523 22 C 2.309416 6.453053 7.906130 7.752296 4.739436 23 C 7.344434 5.137872 5.016787 14.390091 4.309976 24 C 2.447788 6.836182 8.750818 5.378635 5.504259 25 C 6.508960 1.320294 1.351996 12.066961 4.057075 26 C 3.732888 7.983478 9.806810 4.819808 6.778659 27 C 2.820355 6.721016 8.817599 4.821073 5.582987 28 C 4.863672 8.878442 10.790177 3.501392 7.881015 29 C 4.201463 7.758160 9.896363 3.502384 6.875243 30 C 5.054889 8.781102 10.835062 2.586332 7.926959 31 C 6.447387 9.932887 12.012229 1.159511 9.246153 32 H 3.318587 4.916903 5.905872 10.904372 2.133091 33 H 3.020155 2.716914 4.196687 9.463467 2.150686 34 H 3.983058 3.295627 3.910345 11.036343 2.194117 35 H 2.728510 5.316231 7.082297 9.208430 2.808939 36 H 4.013840 5.451102 6.762876 10.960556 2.750480 37 H 3.219693 6.383182 7.829778 10.053941 3.485106 38 H 3.787842 2.020976 4.121794 9.707185 1.927347 39 H 5.189994 3.541412 4.884052 11.384831 2.708422 40 H 7.568736 5.765026 5.189593 15.007259 4.704149 41 H 7.497356 5.166631 5.583433 13.835301 4.699361 42 H 6.390179 3.221883 2.148426 13.038436 3.916629 43 H 3.348697 7.280750 8.629169 7.722568 5.746568 44 H 7.238237 2.096607 2.144252 12.312393 4.890527 45 H 4.092322 8.337477 9.997444 5.619971 7.055804 46 H 2.439484 6.015173 8.170354 5.638106 4.818088 47 H 5.826694 9.804230 11.649078 3.482622 8.851156 48 H 4.828535 7.941574 10.143944 3.484402 7.213635 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516235 2.523960 0.000000 14 C 1.526055 3.890938 3.052386 0.000000 15 C 1.500197 2.877919 3.848546 2.482485 0.000000 16 C 3.165335 3.065198 1.390179 3.834863 4.484443 17 C 3.539786 3.647410 1.391970 3.573965 4.871771 18 C 3.659786 4.403346 5.860664 4.259248 2.213641 19 C 4.436689 4.368431 2.443182 4.846592 5.817129 20 C 4.714059 4.802180 2.431641 4.633665 6.127157 21 C 4.793294 2.522959 3.431452 5.993373 5.378582 22 C 3.902148 4.476363 6.138265 4.769954 2.429387 23 C 5.050613 5.064816 2.783664 5.154410 6.498001 24 C 4.919198 5.545890 6.991932 5.289847 3.573619 25 C 5.581241 3.464360 3.996907 6.490063 6.157174 26 C 6.146742 6.657397 8.279601 6.574227 4.715223 27 C 5.193005 5.839555 7.006973 5.302029 4.108432 28 C 7.333229 7.799369 9.379535 7.633968 5.959204 29 C 6.551114 7.111653 8.272755 6.564954 5.490051 30 C 7.511003 8.002084 9.380855 7.633855 6.287098 31 C 8.882620 9.330855 10.677813 8.931863 7.695561 32 H 1.090458 2.801325 2.634088 2.152396 2.108793 33 H 2.846184 1.088507 3.443755 4.169978 2.625498 34 H 2.716610 1.085561 2.891878 4.193897 3.019544 35 H 2.153089 4.161987 3.514191 1.086949 2.720655 36 H 2.163872 4.221521 2.676547 1.088754 3.432618 37 H 2.157758 4.687691 3.993348 1.088468 2.727443 38 H 3.217855 2.428122 2.676914 3.757197 3.735298 39 H 3.720278 3.895643 2.125122 3.563819 4.885971 40 H 5.153148 5.039742 3.415790 5.636378 6.466909 41 H 5.589677 5.714737 3.413832 5.325564 6.975668 42 H 4.946080 2.859264 3.758956 6.230598 5.520241 43 H 4.933701 5.331106 7.131395 5.815435 3.485359 44 H 6.435174 4.444103 4.778288 7.210269 7.010717 45 H 6.332435 6.800961 8.542557 6.896363 4.841865 46 H 4.539292 5.268504 6.167994 4.524754 3.701209 47 H 8.270445 8.685746 10.358368 8.613294 6.852670 48 H 7.011436 7.566705 8.524599 6.877704 6.119039 16 17 18 19 20 16 C 0.000000 17 C 2.366322 0.000000 18 C 6.619487 6.742172 0.000000 19 C 1.380380 2.780335 7.973855 0.000000 20 C 2.749543 1.388315 8.080415 2.420943 0.000000 21 C 3.412712 4.178062 6.839419 4.138702 4.799277 22 C 6.634095 7.218829 1.368620 7.988481 8.493411 23 C 2.357767 2.379716 8.595134 1.383249 1.381937 24 C 7.887278 7.711701 1.466439 9.230452 9.080347 25 C 4.527126 4.129645 7.347681 5.119491 4.759465 26 C 9.095087 9.063846 2.502868 10.455226 10.431092 27 C 8.082930 7.488260 2.473897 9.370646 8.853540 28 C 10.285510 10.050956 3.768443 11.635552 11.428070 29 C 9.398664 8.650124 3.750107 10.667424 10.001991 30 C 10.426270 9.870437 4.258541 11.736653 11.238228 31 C 11.768391 11.083830 5.685342 13.062532 12.439239 32 H 2.763023 3.834368 4.305109 3.982384 4.801137 33 H 4.117635 4.452513 3.633018 5.439582 5.702945 34 H 2.946552 4.198349 4.657713 4.232139 5.199791 35 H 4.553297 3.780828 4.045284 5.568438 4.938564 36 H 3.375435 2.938614 5.318493 4.150899 3.787907 37 H 4.556635 4.570386 4.300829 5.510822 5.518910 38 H 3.949972 2.841176 4.892769 4.995012 4.149911 39 H 3.343456 1.079631 6.515346 3.859923 2.142470 40 H 2.146514 3.859144 8.639219 1.078860 3.402842 41 H 3.828988 2.159498 8.836055 3.391475 1.079560 42 H 3.356419 4.693048 7.070657 4.019046 5.207386 43 H 7.546642 8.250092 2.210282 8.892923 9.513311 44 H 5.394408 4.642087 8.084729 5.858131 5.153159 45 H 9.216376 9.454566 2.732799 10.583129 10.799640 46 H 7.322709 6.534063 2.659302 8.562584 7.884765 47 H 11.213418 11.076474 4.641013 12.573970 12.453681 48 H 9.736547 8.732704 4.614728 10.947003 10.046569 21 22 23 24 25 21 C 0.000000 22 C 6.798506 0.000000 23 C 4.758444 8.803027 0.000000 24 C 7.897559 2.532007 9.735958 0.000000 25 C 2.087328 7.658729 5.198246 8.120654 0.000000 26 C 8.932551 3.019679 11.035584 1.398979 9.230433 27 C 8.118993 3.763573 9.682446 1.398597 8.002571 28 C 10.011606 4.398930 12.129887 2.417378 10.106666 29 C 9.290564 4.942826 10.907615 2.418067 8.994529 30 C 10.177944 5.202327 12.076331 2.792304 10.002891 31 C 11.431771 6.605750 13.339972 4.219126 11.114194 32 H 4.767852 4.221402 4.832645 5.677001 5.908486 33 H 3.238311 3.781394 6.087209 4.663713 3.881574 34 H 2.641358 4.413490 5.184392 5.943176 4.126551 35 H 6.314867 4.846890 5.698066 4.826184 6.491997 36 H 5.970249 5.788906 4.294454 6.344156 6.422801 37 H 6.863304 4.692919 5.909167 5.329934 7.508830 38 H 3.743061 5.588224 5.039662 5.594874 3.219513 39 H 4.663226 7.182246 3.362833 7.314362 4.205800 40 H 4.592134 8.506480 2.156386 9.959590 5.819358 41 H 5.628900 9.354600 2.136945 9.736812 5.264959 42 H 1.077153 6.828645 4.894192 8.241801 3.143656 43 H 7.513411 1.076289 9.770589 2.938123 8.441136 44 H 3.128238 8.505158 5.722769 8.729506 1.077086 45 H 9.038314 2.722342 11.283380 2.156262 9.555565 46 H 7.523293 4.024618 8.776975 2.139307 7.301573 47 H 10.854087 5.057616 13.118572 3.396936 11.008098 48 H 9.649807 5.880765 11.054154 3.397927 9.137813 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381159 2.782195 0.000000 29 C 2.782865 1.382063 2.421515 0.000000 30 C 2.404912 2.404356 1.398938 1.397747 0.000000 31 C 3.708998 3.709102 2.447201 2.446700 1.426822 32 H 6.797106 6.118512 8.058324 7.492672 8.366530 33 H 5.720938 4.997630 6.826922 6.231484 7.051260 34 H 6.944835 6.446166 8.179359 7.759481 8.543212 35 H 6.170775 4.585139 7.097334 5.765046 6.927419 36 H 7.647092 6.276619 8.688915 7.505056 8.630609 37 H 6.504394 5.475039 7.580404 6.713684 7.675261 38 H 6.900515 5.282006 7.763353 6.361293 7.531995 39 H 8.694926 6.913014 9.574081 7.982632 9.261245 40 H 11.127693 10.205470 12.356556 11.529634 12.545144 41 H 11.112514 9.377254 12.034525 10.445542 11.735031 42 H 9.210796 8.619149 10.368978 9.845793 10.662168 43 H 2.911700 4.305818 4.243809 5.304022 5.281767 44 H 9.842900 8.470519 10.617688 9.354099 10.396799 45 H 1.080691 3.393799 2.125812 3.863484 3.379093 46 H 3.383075 1.079703 3.861806 2.141302 3.387348 47 H 2.140262 3.862416 1.080235 3.399622 2.151964 48 H 3.863214 2.141746 3.399742 1.080362 2.150695 31 32 33 34 35 31 C 0.000000 32 H 9.763272 0.000000 33 H 8.368968 3.316304 0.000000 34 H 9.912566 2.560558 1.772940 0.000000 35 H 8.162899 3.051137 4.248224 4.687672 0.000000 36 H 9.899869 2.502268 4.720166 4.511166 1.770728 37 H 8.973058 2.477996 4.895097 4.822281 1.768320 38 H 8.703756 4.022294 2.546113 3.482336 3.454967 39 H 10.406362 4.282343 4.487328 4.649954 3.449068 40 H 13.897566 4.516966 6.118072 4.699589 6.450841 41 H 12.871267 5.770670 6.550288 6.200959 5.485846 42 H 11.962135 4.687701 3.630118 2.539912 6.708187 43 H 6.614951 5.155051 4.594682 5.172408 5.905476 44 H 11.420469 6.842633 4.769106 5.174624 7.100258 45 H 4.570901 6.831142 5.890540 6.924214 6.651160 46 H 4.585013 5.547107 4.542063 5.975881 3.706451 47 H 2.667789 8.935342 7.696331 8.999375 8.121260 48 H 2.667023 8.016026 6.740790 8.313549 5.966485 36 37 38 39 40 36 H 0.000000 37 H 1.767771 0.000000 38 H 3.937482 4.793442 0.000000 39 H 3.066883 4.612447 2.379120 0.000000 40 H 4.970970 6.177712 5.967056 4.938705 0.000000 41 H 4.439836 6.204784 4.704088 2.493208 4.286045 42 H 6.205562 6.989773 4.556461 5.334594 4.237083 43 H 6.831129 5.667105 6.561938 8.233067 9.345432 44 H 7.100013 8.262954 3.736353 4.560681 6.586795 45 H 7.976692 6.745510 7.399030 9.197166 11.168554 46 H 5.426610 4.834118 4.409179 5.904391 9.447447 47 H 9.680646 8.504779 8.777556 10.625455 13.258446 48 H 7.730109 7.098998 6.475971 7.961313 11.865046 41 42 43 44 45 41 H 0.000000 42 H 6.123346 0.000000 43 H 10.393220 7.474326 0.000000 44 H 5.457775 4.156343 9.291158 0.000000 45 H 11.554177 9.196697 2.251716 10.245822 0.000000 46 H 8.362009 8.084520 4.772950 7.741268 4.281668 47 H 13.081773 11.166153 4.692924 11.527483 2.449073 48 H 10.384105 10.291419 6.321461 9.387457 4.943811 46 47 48 46 H 0.000000 47 H 4.942038 0.000000 48 H 2.474312 4.291031 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898946 0.0620992 0.0603270 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6794867961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6396643132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000403 -0.000850 -0.000750 Rot= 1.000000 0.000181 -0.000019 0.000023 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3325 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2781 2558. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906137 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072592 -0.000036721 0.000218007 2 9 -0.000035736 0.000038110 0.000090942 3 9 0.000115328 0.000014554 0.000026092 4 8 -0.000040121 -0.000079041 0.000068828 5 7 0.000067859 -0.000160242 -0.000128130 6 7 -0.000173258 0.000001479 -0.000009839 7 7 0.000074160 -0.000045300 0.000072730 8 7 -0.000097659 0.000024644 0.000099431 9 7 0.000062367 0.000032265 -0.000110220 10 6 0.000041062 0.000228234 -0.000089297 11 6 0.000014772 -0.000168926 0.000042284 12 6 -0.000007391 0.000043181 0.000000352 13 6 -0.000009655 -0.000055543 0.000223341 14 6 -0.000005142 -0.000007893 -0.000011414 15 6 0.000024535 0.000074309 -0.000220433 16 6 -0.000022950 0.000003971 -0.000174062 17 6 -0.000151252 -0.000001046 -0.000192086 18 6 0.000081815 -0.000035863 0.000075366 19 6 0.000091368 0.000003302 0.000069797 20 6 0.000155474 0.000040339 0.000003663 21 6 -0.000109234 0.000219040 -0.000015417 22 6 -0.000042042 0.000020085 -0.000096100 23 6 -0.000215548 -0.000039545 -0.000020880 24 6 -0.000013286 -0.000005532 0.000057955 25 6 0.000026164 -0.000077965 0.000033413 26 6 0.000001847 0.000000898 0.000067317 27 6 0.000033329 0.000002441 -0.000133156 28 6 0.000085143 -0.000006965 0.000070869 29 6 -0.000073909 0.000008072 -0.000046331 30 6 -0.000017355 0.000027035 -0.000133564 31 6 -0.000095826 -0.000047111 0.000230516 32 1 -0.000001821 0.000052343 -0.000052350 33 1 -0.000016254 0.000011718 0.000014545 34 1 0.000058832 -0.000001710 -0.000036918 35 1 0.000027998 0.000004692 -0.000037709 36 1 0.000046593 0.000002758 0.000024098 37 1 0.000002129 0.000016237 -0.000006484 38 1 -0.000008038 -0.000032956 0.000034934 39 1 0.000004233 0.000018387 0.000024052 40 1 -0.000016142 -0.000005628 0.000007219 41 1 -0.000009068 -0.000003967 -0.000017504 42 1 0.000036887 -0.000063554 -0.000036512 43 1 0.000007785 -0.000031365 0.000011262 44 1 -0.000000054 -0.000016651 0.000018415 45 1 0.000012084 0.000025157 -0.000027387 46 1 0.000042997 0.000015054 0.000007384 47 1 -0.000011506 -0.000003702 0.000009636 48 1 -0.000014103 -0.000001080 -0.000006654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230516 RMS 0.000077074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190968 RMS 0.000041919 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.25D-06 DEPred=-2.22D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.3914D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00363 0.00425 0.00714 0.00839 Eigenvalues --- 0.01010 0.01209 0.01323 0.01550 0.01712 Eigenvalues --- 0.01731 0.01769 0.01798 0.01840 0.02027 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02208 Eigenvalues --- 0.02224 0.02227 0.02235 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02287 0.02314 0.02319 Eigenvalues --- 0.02330 0.02355 0.02443 0.02524 0.02582 Eigenvalues --- 0.02614 0.03046 0.03825 0.03989 0.04849 Eigenvalues --- 0.05344 0.05532 0.05672 0.05746 0.05830 Eigenvalues --- 0.06033 0.06667 0.07770 0.09217 0.12691 Eigenvalues --- 0.15277 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16030 0.16105 0.16293 0.16841 Eigenvalues --- 0.17554 0.18555 0.19133 0.22015 0.22347 Eigenvalues --- 0.22392 0.22591 0.23271 0.23644 0.24070 Eigenvalues --- 0.24239 0.24363 0.24699 0.24920 0.24986 Eigenvalues --- 0.24999 0.25011 0.25038 0.25462 0.25966 Eigenvalues --- 0.27367 0.28218 0.28993 0.29685 0.29970 Eigenvalues --- 0.31635 0.32419 0.33006 0.33519 0.34886 Eigenvalues --- 0.34971 0.34974 0.35029 0.35321 0.35548 Eigenvalues --- 0.35849 0.35930 0.35941 0.36001 0.36047 Eigenvalues --- 0.36089 0.36152 0.36203 0.36344 0.36478 Eigenvalues --- 0.36512 0.40094 0.41434 0.42133 0.42886 Eigenvalues --- 0.43469 0.43989 0.45868 0.46457 0.46534 Eigenvalues --- 0.47314 0.47702 0.47959 0.48041 0.48388 Eigenvalues --- 0.48771 0.48858 0.49220 0.49857 0.52638 Eigenvalues --- 0.53364 0.54030 0.55533 0.57161 0.61203 Eigenvalues --- 0.64119 0.65628 1.28737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.10477466D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52583 1.08601 -0.15678 -0.38031 0.00994 RFO-DIIS coefs: -0.04015 0.01674 -0.06127 Iteration 1 RMS(Cart)= 0.00812888 RMS(Int)= 0.00001566 Iteration 2 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29335 0.00019 -0.00034 0.00053 0.00019 3.29353 R2 3.23237 -0.00003 0.00026 -0.00022 0.00004 3.23241 R3 2.55461 0.00007 -0.00003 0.00001 -0.00002 2.55458 R4 2.53299 -0.00012 -0.00001 -0.00007 -0.00008 2.53291 R5 2.65815 -0.00014 0.00033 -0.00041 -0.00008 2.65807 R6 1.83619 -0.00003 0.00015 -0.00015 0.00000 1.83619 R7 2.55182 -0.00013 0.00041 -0.00047 -0.00006 2.55176 R8 2.73124 -0.00009 0.00033 -0.00040 -0.00007 2.73118 R9 2.52985 0.00012 -0.00024 0.00029 0.00006 2.52990 R10 2.44791 -0.00008 -0.00008 0.00001 -0.00007 2.44784 R11 2.59942 0.00010 -0.00022 0.00025 0.00003 2.59945 R12 2.49499 0.00003 -0.00005 0.00005 0.00000 2.49500 R13 2.49662 -0.00007 0.00013 -0.00019 -0.00006 2.49656 R14 2.55490 0.00006 -0.00022 0.00022 0.00000 2.55490 R15 2.19116 0.00011 -0.00014 0.00014 0.00000 2.19116 R16 2.93512 0.00009 0.00011 0.00006 0.00017 2.93529 R17 2.91686 -0.00004 0.00032 -0.00041 -0.00009 2.91677 R18 2.88434 0.00008 -0.00031 0.00050 0.00018 2.88452 R19 2.88383 0.00001 0.00003 0.00005 0.00008 2.88391 R20 2.83496 -0.00002 0.00015 -0.00011 0.00004 2.83500 R21 2.06067 -0.00005 0.00016 -0.00018 -0.00002 2.06065 R22 2.05698 -0.00001 0.00005 -0.00004 0.00001 2.05699 R23 2.05141 -0.00005 0.00008 -0.00013 -0.00006 2.05135 R24 2.62706 -0.00002 0.00015 -0.00011 0.00005 2.62710 R25 2.63044 0.00016 -0.00047 0.00051 0.00005 2.63049 R26 2.05404 0.00004 -0.00021 0.00018 -0.00003 2.05401 R27 2.05745 -0.00005 0.00014 -0.00021 -0.00007 2.05738 R28 2.05691 -0.00001 0.00005 -0.00008 -0.00003 2.05688 R29 2.60854 -0.00004 0.00007 -0.00012 -0.00006 2.60848 R30 2.62354 -0.00009 0.00015 -0.00015 0.00001 2.62354 R31 2.04021 -0.00001 0.00009 -0.00011 -0.00002 2.04019 R32 2.58632 -0.00004 0.00007 -0.00008 -0.00001 2.58631 R33 2.77117 0.00001 0.00004 0.00007 0.00011 2.77128 R34 2.61396 0.00004 -0.00002 0.00011 0.00010 2.61406 R35 2.03875 0.00002 -0.00005 0.00007 0.00002 2.03877 R36 2.61148 0.00007 -0.00020 0.00018 -0.00002 2.61146 R37 2.04007 0.00002 -0.00005 0.00008 0.00003 2.04010 R38 2.03552 -0.00002 0.00012 -0.00013 -0.00001 2.03551 R39 2.03389 0.00001 -0.00006 0.00007 0.00001 2.03390 R40 2.64369 0.00004 -0.00013 0.00018 0.00005 2.64374 R41 2.64296 0.00011 -0.00030 0.00045 0.00015 2.64312 R42 2.03540 -0.00002 0.00011 -0.00012 -0.00001 2.03539 R43 2.61001 -0.00001 -0.00002 -0.00006 -0.00008 2.60993 R44 2.04221 -0.00003 0.00013 -0.00014 -0.00000 2.04221 R45 2.61172 -0.00006 0.00014 -0.00022 -0.00007 2.61165 R46 2.04034 -0.00004 0.00010 -0.00018 -0.00008 2.04026 R47 2.64361 0.00007 -0.00020 0.00030 0.00010 2.64371 R48 2.04135 -0.00000 0.00003 -0.00001 0.00002 2.04137 R49 2.64136 0.00005 -0.00019 0.00019 -0.00000 2.64136 R50 2.04159 0.00000 0.00001 0.00003 0.00004 2.04163 R51 2.69630 -0.00009 0.00027 -0.00035 -0.00007 2.69623 A1 1.56055 -0.00004 0.00018 -0.00019 -0.00001 1.56054 A2 1.86471 -0.00006 0.00110 -0.00131 -0.00021 1.86450 A3 2.09336 -0.00002 0.00052 -0.00048 0.00004 2.09340 A4 1.91278 -0.00000 -0.00030 0.00038 0.00008 1.91286 A5 2.26783 0.00003 -0.00018 0.00018 0.00000 2.26783 A6 1.95327 -0.00001 0.00030 -0.00021 0.00010 1.95337 A7 1.79050 -0.00004 0.00092 -0.00098 -0.00007 1.79043 A8 1.79194 -0.00012 0.00119 -0.00117 0.00002 1.79196 A9 1.87203 -0.00004 0.00028 -0.00055 -0.00027 1.87176 A10 1.89687 0.00004 0.00056 -0.00056 0.00001 1.89687 A11 1.92938 -0.00000 -0.00057 0.00091 0.00034 1.92972 A12 1.92164 -0.00002 0.00027 -0.00004 0.00023 1.92187 A13 1.91262 0.00004 -0.00000 0.00012 0.00012 1.91273 A14 1.93041 -0.00002 -0.00050 0.00009 -0.00041 1.93000 A15 1.93871 0.00005 -0.00031 0.00015 -0.00016 1.93855 A16 1.94823 -0.00002 0.00028 -0.00038 -0.00010 1.94813 A17 1.85461 -0.00003 0.00065 -0.00047 0.00018 1.85479 A18 1.92388 -0.00004 0.00043 -0.00045 -0.00002 1.92386 A19 1.91238 0.00002 -0.00048 0.00044 -0.00004 1.91233 A20 1.88376 0.00003 -0.00058 0.00075 0.00016 1.88392 A21 1.92848 -0.00001 0.00078 -0.00092 -0.00015 1.92833 A22 1.90190 -0.00000 0.00018 -0.00016 0.00003 1.90192 A23 1.88054 0.00002 -0.00048 0.00040 -0.00009 1.88046 A24 1.89113 0.00003 0.00001 0.00049 0.00050 1.89163 A25 1.95407 -0.00002 -0.00050 0.00023 -0.00027 1.95379 A26 1.90716 -0.00002 0.00003 -0.00005 -0.00002 1.90715 A27 2.13786 0.00010 0.00018 -0.00021 -0.00003 2.13783 A28 2.11131 -0.00006 -0.00040 0.00042 0.00002 2.11133 A29 2.03401 -0.00004 0.00022 -0.00021 0.00000 2.03402 A30 1.91693 0.00002 -0.00040 0.00052 0.00012 1.91704 A31 1.93000 -0.00000 0.00002 -0.00010 -0.00007 1.92992 A32 1.92181 -0.00001 0.00017 -0.00022 -0.00005 1.92176 A33 1.90154 -0.00000 0.00011 -0.00004 0.00006 1.90161 A34 1.89811 -0.00001 0.00003 -0.00010 -0.00006 1.89804 A35 1.89493 0.00000 0.00008 -0.00008 0.00000 1.89494 A36 1.98689 -0.00000 -0.00020 0.00012 -0.00008 1.98681 A37 2.11725 0.00004 -0.00001 0.00020 0.00019 2.11744 A38 2.17904 -0.00004 0.00021 -0.00032 -0.00011 2.17893 A39 2.07528 0.00004 0.00021 -0.00010 0.00011 2.07540 A40 2.04839 -0.00007 0.00009 -0.00013 -0.00004 2.04835 A41 2.15948 0.00003 -0.00029 0.00022 -0.00007 2.15941 A42 2.12922 0.00001 -0.00002 0.00006 0.00005 2.12927 A43 2.06020 -0.00003 -0.00009 0.00006 -0.00003 2.06017 A44 2.09374 0.00001 0.00011 -0.00013 -0.00001 2.09372 A45 2.00036 -0.00001 -0.00005 0.00001 -0.00004 2.00033 A46 2.07501 0.00006 -0.00027 0.00042 0.00015 2.07516 A47 2.20780 -0.00006 0.00033 -0.00043 -0.00011 2.20770 A48 2.04395 0.00002 0.00012 -0.00003 0.00009 2.04405 A49 2.11346 -0.00000 -0.00001 0.00001 -0.00000 2.11346 A50 2.12577 -0.00002 -0.00011 0.00002 -0.00009 2.12568 A51 2.06672 0.00000 -0.00000 -0.00002 -0.00003 2.06669 A52 2.12228 0.00000 0.00006 -0.00003 0.00002 2.12230 A53 2.09418 -0.00001 -0.00005 0.00006 0.00001 2.09419 A54 1.92582 0.00007 -0.00051 0.00044 -0.00007 1.92576 A55 2.14202 -0.00010 0.00061 -0.00049 0.00012 2.14214 A56 2.21532 0.00003 -0.00010 0.00004 -0.00005 2.21526 A57 1.92369 0.00005 -0.00024 0.00026 0.00002 1.92371 A58 2.10810 -0.00004 0.00019 -0.00024 -0.00005 2.10805 A59 2.25139 -0.00002 0.00005 -0.00002 0.00003 2.25142 A60 2.06709 0.00002 -0.00004 0.00003 -0.00001 2.06708 A61 2.08312 0.00001 0.00006 -0.00001 0.00005 2.08317 A62 2.13297 -0.00003 -0.00002 -0.00002 -0.00004 2.13293 A63 2.12428 -0.00006 0.00038 -0.00049 -0.00011 2.12417 A64 2.08392 0.00004 -0.00022 0.00035 0.00013 2.08405 A65 2.07498 0.00001 -0.00016 0.00014 -0.00002 2.07497 A66 2.00351 0.00009 -0.00129 0.00132 0.00003 2.00354 A67 2.12322 -0.00005 0.00064 -0.00072 -0.00008 2.12314 A68 2.15644 -0.00004 0.00065 -0.00060 0.00005 2.15649 A69 2.10843 -0.00001 0.00009 -0.00009 0.00000 2.10843 A70 2.09920 0.00002 -0.00008 0.00017 0.00009 2.09929 A71 2.07553 -0.00001 -0.00001 -0.00008 -0.00009 2.07544 A72 2.10877 0.00000 -0.00007 0.00008 0.00001 2.10878 A73 2.07339 0.00002 -0.00023 0.00031 0.00008 2.07347 A74 2.10102 -0.00002 0.00030 -0.00038 -0.00008 2.10094 A75 2.09046 -0.00003 0.00023 -0.00024 -0.00001 2.09045 A76 2.09991 -0.00000 0.00015 -0.00018 -0.00003 2.09988 A77 2.09280 0.00003 -0.00038 0.00042 0.00004 2.09285 A78 2.09002 -0.00003 0.00036 -0.00037 -0.00002 2.09001 A79 2.10085 0.00000 0.00000 -0.00004 -0.00003 2.10082 A80 2.09231 0.00003 -0.00036 0.00041 0.00005 2.09236 A81 2.09370 0.00006 -0.00045 0.00049 0.00003 2.09373 A82 2.09437 -0.00008 0.00024 -0.00030 -0.00007 2.09430 A83 2.09512 0.00002 0.00022 -0.00018 0.00003 2.09515 A84 3.14005 0.00016 0.00052 0.00225 0.00278 3.14282 A85 3.14167 0.00002 0.00049 -0.00044 0.00005 3.14173 D1 0.00546 0.00001 0.00050 -0.00037 0.00013 0.00559 D2 -3.13065 -0.00000 0.00119 -0.00122 -0.00003 -3.13068 D3 -0.00494 -0.00001 0.00007 -0.00020 -0.00014 -0.00508 D4 3.13445 0.00001 -0.00023 0.00081 0.00058 3.13503 D5 -2.88941 0.00002 -0.00158 0.00097 -0.00061 -2.89001 D6 -0.81229 -0.00001 -0.00080 0.00032 -0.00048 -0.81277 D7 1.30941 -0.00000 -0.00142 0.00064 -0.00077 1.30863 D8 3.02507 0.00001 -0.00025 0.00102 0.00077 3.02584 D9 0.01491 -0.00001 -0.00049 0.00042 -0.00007 0.01484 D10 -1.00928 -0.00004 0.00200 -0.00092 0.00108 -1.00820 D11 1.06667 -0.00001 0.00259 -0.00097 0.00162 1.06829 D12 3.13411 -0.00002 0.00245 -0.00088 0.00157 3.13568 D13 1.97059 -0.00002 0.00230 -0.00018 0.00212 1.97272 D14 -2.23664 0.00001 0.00289 -0.00023 0.00266 -2.23398 D15 -0.16921 0.00000 0.00275 -0.00015 0.00261 -0.16660 D16 -0.02127 0.00001 0.00042 -0.00031 0.00011 -0.02116 D17 3.12780 -0.00001 0.00049 -0.00030 0.00020 3.12800 D18 -3.01421 -0.00001 0.00008 -0.00092 -0.00084 -3.01505 D19 0.13486 -0.00003 0.00016 -0.00091 -0.00076 0.13410 D20 -0.00431 -0.00000 -0.00091 0.00084 -0.00008 -0.00439 D21 3.13157 0.00001 -0.00164 0.00173 0.00009 3.13166 D22 0.00036 -0.00000 0.00098 -0.00102 -0.00003 0.00033 D23 -3.13768 0.00000 0.00007 -0.00057 -0.00051 -3.13818 D24 -0.00415 0.00001 0.00043 -0.00043 0.00001 -0.00414 D25 3.13223 0.00001 -0.00011 0.00025 0.00014 3.13237 D26 0.01729 -0.00000 -0.00012 0.00002 -0.00010 0.01719 D27 -3.13217 0.00002 -0.00020 0.00001 -0.00019 -3.13236 D28 -0.00804 -0.00001 -0.00021 0.00026 0.00006 -0.00799 D29 3.13888 -0.00000 0.00035 -0.00043 -0.00008 3.13880 D30 -0.92830 0.00004 -0.00116 -0.00034 -0.00150 -0.92981 D31 1.22662 0.00001 -0.00064 -0.00108 -0.00172 1.22490 D32 -3.00706 0.00001 -0.00080 -0.00067 -0.00147 -3.00853 D33 -2.98940 0.00003 -0.00214 0.00067 -0.00147 -2.99088 D34 -0.83448 -0.00001 -0.00162 -0.00007 -0.00169 -0.83617 D35 1.21502 0.00000 -0.00178 0.00034 -0.00144 1.21358 D36 1.16678 0.00004 -0.00169 0.00050 -0.00119 1.16559 D37 -2.96148 -0.00000 -0.00117 -0.00024 -0.00140 -2.96289 D38 -0.91198 0.00001 -0.00133 0.00017 -0.00115 -0.91313 D39 1.28653 0.00003 -0.00046 0.00100 0.00053 1.28706 D40 -0.79595 0.00002 -0.00115 0.00143 0.00028 -0.79567 D41 -2.90044 0.00003 -0.00088 0.00102 0.00014 -2.90030 D42 -2.95093 -0.00001 0.00035 -0.00001 0.00034 -2.95059 D43 1.24978 -0.00002 -0.00033 0.00042 0.00008 1.24986 D44 -0.85472 -0.00001 -0.00007 0.00001 -0.00006 -0.85477 D45 -0.83453 0.00002 0.00020 0.00017 0.00037 -0.83416 D46 -2.91701 0.00001 -0.00049 0.00060 0.00011 -2.91689 D47 1.26168 0.00002 -0.00022 0.00019 -0.00003 1.26166 D48 -3.04178 0.00002 -0.00127 0.00099 -0.00028 -3.04206 D49 0.09870 0.00001 -0.00171 0.00110 -0.00061 0.09809 D50 1.18172 0.00005 -0.00126 0.00104 -0.00022 1.18150 D51 -1.96099 0.00004 -0.00171 0.00116 -0.00055 -1.96154 D52 -0.94002 0.00006 -0.00127 0.00095 -0.00032 -0.94033 D53 2.20046 0.00005 -0.00172 0.00107 -0.00065 2.19981 D54 1.12602 -0.00001 -0.00035 -0.00012 -0.00047 1.12556 D55 -0.97320 -0.00002 -0.00024 -0.00034 -0.00058 -0.97378 D56 -3.06735 -0.00001 -0.00046 -0.00004 -0.00050 -3.06786 D57 -1.04278 0.00002 -0.00079 0.00058 -0.00021 -1.04299 D58 3.14118 0.00001 -0.00067 0.00036 -0.00032 3.14086 D59 1.04703 0.00001 -0.00090 0.00065 -0.00024 1.04679 D60 -3.11338 -0.00000 -0.00004 -0.00033 -0.00037 -3.11375 D61 1.07058 -0.00001 0.00008 -0.00055 -0.00048 1.07010 D62 -1.02357 -0.00001 -0.00014 -0.00026 -0.00040 -1.02397 D63 1.84547 -0.00001 -0.00713 0.00164 -0.00548 1.83999 D64 -1.29001 -0.00002 -0.00635 0.00069 -0.00566 -1.29567 D65 -2.27441 0.00001 -0.00703 0.00125 -0.00578 -2.28019 D66 0.87329 -0.00000 -0.00625 0.00030 -0.00595 0.86734 D67 -0.18638 0.00002 -0.00772 0.00197 -0.00574 -0.19212 D68 2.96132 0.00001 -0.00694 0.00102 -0.00592 2.95541 D69 0.00435 0.00004 -0.00084 0.00069 -0.00015 0.00420 D70 3.13785 0.00000 -0.00032 0.00004 -0.00027 3.13758 D71 -3.13617 0.00005 -0.00041 0.00058 0.00017 -3.13601 D72 -0.00267 0.00001 0.00011 -0.00006 0.00005 -0.00262 D73 -3.13954 -0.00001 0.00048 -0.00026 0.00021 -3.13932 D74 0.00886 -0.00001 0.00053 -0.00031 0.00022 0.00908 D75 0.00100 -0.00002 0.00006 -0.00016 -0.00010 0.00091 D76 -3.13379 -0.00001 0.00011 -0.00020 -0.00009 -3.13387 D77 3.13598 -0.00003 0.00027 -0.00038 -0.00011 3.13587 D78 -0.00277 -0.00003 0.00030 -0.00041 -0.00011 -0.00287 D79 0.00237 0.00000 -0.00025 0.00025 0.00001 0.00237 D80 -3.13638 0.00001 -0.00021 0.00022 0.00001 -3.13637 D81 0.00081 0.00001 -0.00008 0.00017 0.00009 0.00091 D82 -3.14086 0.00001 -0.00033 0.00029 -0.00005 -3.14091 D83 3.13548 0.00001 -0.00014 0.00022 0.00008 3.13556 D84 -0.00620 0.00001 -0.00039 0.00033 -0.00006 -0.00626 D85 0.00374 0.00001 -0.00059 0.00072 0.00012 0.00386 D86 -3.13543 -0.00001 -0.00026 -0.00040 -0.00066 -3.13609 D87 3.14145 0.00000 0.00041 0.00024 0.00064 -3.14109 D88 0.00229 -0.00002 0.00074 -0.00088 -0.00015 0.00214 D89 -3.03861 -0.00005 -0.00279 -0.00280 -0.00560 -3.04420 D90 0.10270 -0.00004 -0.00262 -0.00291 -0.00553 0.09717 D91 0.10701 -0.00004 -0.00383 -0.00230 -0.00613 0.10088 D92 -3.03487 -0.00004 -0.00366 -0.00241 -0.00607 -3.04094 D93 -3.14113 -0.00000 0.00023 -0.00019 0.00004 -3.14109 D94 -0.00036 -0.00001 0.00022 -0.00023 -0.00001 -0.00037 D95 -0.00240 -0.00001 0.00020 -0.00015 0.00004 -0.00236 D96 3.13837 -0.00002 0.00019 -0.00020 -0.00001 3.13835 D97 3.13960 -0.00000 -0.00008 -0.00001 -0.00009 3.13951 D98 -0.00116 0.00001 -0.00007 0.00003 -0.00004 -0.00120 D99 -0.00191 -0.00000 0.00017 -0.00013 0.00004 -0.00186 D100 3.14051 0.00001 0.00018 -0.00008 0.00010 3.14062 D101 -3.13821 -0.00000 -0.00008 -0.00015 -0.00023 -3.13843 D102 0.01101 -0.00001 -0.00021 -0.00044 -0.00066 0.01035 D103 0.00367 -0.00000 -0.00025 -0.00004 -0.00029 0.00338 D104 -3.13030 -0.00001 -0.00039 -0.00034 -0.00072 -3.13103 D105 3.13930 0.00000 0.00003 0.00018 0.00021 3.13951 D106 -0.00062 0.00000 -0.00004 0.00018 0.00014 -0.00048 D107 -0.00257 0.00000 0.00020 0.00008 0.00027 -0.00230 D108 3.14070 0.00000 0.00013 0.00007 0.00020 3.14090 D109 -0.00240 0.00000 0.00015 -0.00003 0.00012 -0.00228 D110 -3.14001 -0.00000 -0.00003 -0.00005 -0.00008 -3.14009 D111 3.13167 0.00001 0.00028 0.00027 0.00055 3.13222 D112 -0.00594 0.00001 0.00010 0.00024 0.00034 -0.00560 D113 0.00023 -0.00000 -0.00004 -0.00005 -0.00009 0.00014 D114 -3.14033 -0.00000 -0.00002 -0.00013 -0.00015 -3.14048 D115 3.14013 -0.00000 0.00003 -0.00005 -0.00002 3.14011 D116 -0.00044 -0.00000 0.00005 -0.00013 -0.00008 -0.00051 D117 0.00001 -0.00000 0.00001 0.00005 0.00006 0.00007 D118 -3.13969 -0.00000 -0.00008 0.00008 -0.00000 -3.13969 D119 3.13763 0.00000 0.00019 0.00008 0.00027 3.13790 D120 -0.00206 0.00000 0.00009 0.00011 0.00020 -0.00186 D121 0.00107 0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14077 0.00000 0.00003 -0.00004 -0.00001 3.14075 D123 -3.14155 0.00000 -0.00009 0.00007 -0.00002 -3.14157 D124 -0.00185 0.00000 0.00001 0.00004 0.00005 -0.00181 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.048066 0.000006 NO RMS Displacement 0.008128 0.000004 NO Predicted change in Energy=-9.084117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748605 -1.547164 2.607675 2 9 0 -3.560001 -0.962560 1.727496 3 9 0 -6.918225 -0.960359 -1.522923 4 8 0 -0.779076 0.324565 -1.203230 5 7 0 -2.197210 1.986998 0.814924 6 7 0 1.567431 -1.041451 0.238305 7 7 0 -1.988369 2.727588 -0.294720 8 7 0 -3.815655 3.452454 0.802475 9 7 0 8.665649 0.752349 -1.757171 10 6 0 -1.503513 -0.180641 -0.108491 11 6 0 -0.861237 -1.540324 0.280680 12 6 0 -1.386993 0.816385 1.063996 13 6 0 -2.966624 -0.395365 -0.486874 14 6 0 -0.772502 -2.470548 -0.925879 15 6 0 0.495340 -1.355424 0.894006 16 6 0 -3.929337 -0.777703 0.440306 17 6 0 -3.402198 -0.212233 -1.796220 18 6 0 2.660674 -0.928373 1.065487 19 6 0 -5.259273 -0.974451 0.127374 20 6 0 -4.727991 -0.399008 -2.163393 21 6 0 -3.295286 2.422137 1.445146 22 6 0 2.401572 -1.165858 2.388201 23 6 0 -5.632911 -0.777136 -1.189813 24 6 0 3.957836 -0.572891 0.481011 25 6 0 -2.984053 3.593695 -0.254116 26 6 0 5.128780 -0.554118 1.246356 27 6 0 4.032414 -0.243431 -0.876263 28 6 0 6.340153 -0.212864 0.677496 29 6 0 5.239138 0.098420 -1.456734 30 6 0 6.401657 0.116049 -0.680888 31 6 0 7.650983 0.467040 -1.273933 32 1 0 -1.513538 -1.981625 1.034892 33 1 0 -0.345492 1.119590 1.154546 34 1 0 -1.715903 0.379877 2.001894 35 1 0 -0.100924 -2.048052 -1.668785 36 1 0 -1.754470 -2.609302 -1.375091 37 1 0 -0.390062 -3.443025 -0.621322 38 1 0 -1.024858 1.260089 -1.295567 39 1 0 -2.673081 0.077780 -2.537750 40 1 0 -5.972009 -1.266820 0.882683 41 1 0 -5.058676 -0.255777 -3.181042 42 1 0 -3.664057 1.971304 2.351237 43 1 0 3.076161 -1.136805 3.226353 44 1 0 -3.105764 4.350715 -1.010562 45 1 0 5.098699 -0.814244 2.294841 46 1 0 3.128018 -0.258999 -1.465749 47 1 0 7.239673 -0.202292 1.275559 48 1 0 5.288103 0.352626 -2.505641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436278 0.000000 3 F 8.728485 4.673638 0.000000 4 O 4.512225 4.240210 6.280317 0.000000 5 N 4.937821 3.374889 6.036590 2.974513 0.000000 6 N 2.557369 5.339894 8.666883 3.074104 4.865852 7 N 5.847087 4.491834 6.277970 2.839418 1.350332 8 N 7.006240 4.518116 5.874209 4.798682 2.183365 9 N 9.328410 12.827717 15.679456 9.470622 11.231284 10 C 3.783778 2.865552 5.650458 1.406589 2.456128 11 C 2.829583 3.116154 6.346373 2.384649 3.809493 12 C 3.539786 2.885627 6.359520 2.398283 1.445276 13 C 4.970493 2.361618 4.124047 2.411810 2.821759 14 C 3.956313 4.133349 6.356653 2.808847 4.992985 15 C 1.742862 4.158706 7.807597 2.974037 4.292769 16 C 5.212744 1.351828 3.580654 3.720262 3.283927 17 C 6.197217 3.606170 3.605112 2.742363 3.620315 18 C 2.533230 6.255894 9.922509 4.306832 5.671085 19 C 6.524913 2.334107 2.340042 4.850784 4.314989 20 C 7.353533 4.101318 2.349988 4.127880 4.579110 21 C 5.784451 3.406754 5.777231 4.212483 1.338767 22 C 1.710515 6.001517 10.109289 5.023570 5.793487 23 C 7.465762 3.583577 1.340360 4.977312 4.843908 24 C 3.971281 7.630428 11.065919 5.106900 6.674512 25 C 6.967856 5.001796 6.150365 4.055854 2.084093 26 C 4.693109 8.711673 12.367872 6.455643 7.766179 27 C 4.961950 8.058627 10.993118 4.855921 6.829578 28 C 6.063939 9.983866 13.460504 7.383047 8.817304 29 C 6.276325 9.417528 12.203559 6.027795 8.001651 30 C 6.748179 10.305258 13.389806 7.202725 8.926277 31 C 8.171091 11.693523 14.641081 8.431559 10.181380 32 H 2.789210 2.388766 6.065974 3.296534 4.033083 33 H 3.228035 3.872556 7.395664 2.525702 2.072824 34 H 3.186574 2.297417 6.425318 3.339689 2.055089 35 H 4.388701 4.967719 6.905067 2.511164 5.181202 36 H 4.822443 3.949398 5.422659 3.096531 5.110592 37 H 3.913729 4.660275 7.042260 3.832060 5.900316 38 H 5.124562 4.528358 6.301893 0.971669 2.521305 39 H 6.389348 4.478979 4.486520 2.330043 3.887414 40 H 6.944123 2.573727 2.603110 5.818083 4.984078 41 H 8.300689 5.180668 2.589154 4.750107 5.402386 42 H 5.649509 3.001239 5.847510 4.865090 2.124181 43 H 2.443087 6.805555 11.066819 6.051417 6.586469 44 H 7.920402 5.994512 6.557811 4.654082 3.121702 45 H 4.422483 8.678535 12.609644 6.934091 7.954081 46 H 4.890170 7.444555 10.070857 3.959148 6.213214 47 H 6.761448 10.835830 14.451721 8.409656 9.698451 48 H 7.096636 9.896368 12.316010 6.205459 8.350283 6 7 8 9 10 6 N 0.000000 7 N 5.208981 0.000000 8 N 7.034990 2.251275 0.000000 9 N 7.588434 10.933820 13.024028 0.000000 10 C 3.208109 2.954244 4.401731 10.344103 0.000000 11 C 2.479737 4.451582 5.824834 10.008533 1.553291 12 C 3.586355 2.420838 3.593835 10.441201 1.543491 13 C 4.636913 3.278222 4.145960 11.757579 1.526425 14 C 2.978746 5.375621 6.879676 10.007837 2.538932 15 C 1.295339 4.924720 6.458231 8.844512 2.525971 16 C 5.506798 4.073657 4.247155 12.876476 2.557789 17 C 5.433609 3.591095 4.511551 12.106398 2.540557 18 C 1.375571 6.068756 7.823276 6.844849 4.390647 19 C 6.827934 4.958030 4.705028 14.157570 3.845971 20 C 6.768547 4.557748 4.945957 13.449172 3.829825 21 C 6.090889 2.197377 1.321122 12.494278 3.521178 22 C 2.309398 6.452020 7.905520 7.752567 4.738545 23 C 7.345360 5.134877 5.016080 14.391318 4.310103 24 C 2.447956 6.844871 8.759788 5.378589 5.507059 25 C 6.514835 1.320295 1.351997 12.085031 4.056947 26 C 3.733211 7.987385 9.810840 4.820526 6.779558 27 C 2.820503 6.739063 8.835718 4.820212 5.589267 28 C 4.863982 8.885704 10.797713 3.502452 7.883014 29 C 4.201654 7.778152 9.916796 3.501266 6.881786 30 C 5.055142 8.795555 10.850135 2.586295 7.931417 31 C 6.447636 9.949172 12.029461 1.159512 9.251083 32 H 3.318260 4.916301 5.906181 10.903489 2.133301 33 H 3.028015 2.717549 4.196217 9.477005 2.151018 34 H 3.988823 3.295515 3.910025 11.047440 2.193858 35 H 2.726471 5.315754 7.082508 9.203415 2.808737 36 H 4.012011 5.450165 6.762778 10.955618 2.750573 37 H 3.215322 6.382610 7.830039 10.044761 3.485100 38 H 3.790754 2.020792 4.122717 9.714772 1.927164 39 H 5.190482 3.538572 4.883749 11.385567 2.708499 40 H 7.570283 5.762895 5.189205 15.010227 4.704218 41 H 7.497634 5.163149 5.582516 13.834769 4.699511 42 H 6.396065 3.221953 2.148361 13.053218 3.917790 43 H 3.348699 7.278801 8.627491 7.723133 5.745332 44 H 7.243885 2.096555 2.144276 12.331740 4.890207 45 H 4.092776 8.335282 9.994877 5.621044 7.054549 46 H 2.439562 6.038909 8.193553 5.636764 4.826942 47 H 5.827042 9.808503 11.653380 3.484566 8.852083 48 H 4.828673 7.967161 10.170102 3.482500 7.221963 11 12 13 14 15 11 C 0.000000 12 C 2.538519 0.000000 13 C 2.516491 2.523642 0.000000 14 C 1.526098 3.891161 3.051767 0.000000 15 C 1.500219 2.879033 3.848862 2.482520 0.000000 16 C 3.165487 3.064902 1.390202 3.833770 4.485240 17 C 3.540314 3.646908 1.391995 3.573902 4.871859 18 C 3.659816 4.407696 5.861774 4.257997 2.213695 19 C 4.436940 4.367941 2.443129 4.845488 5.817941 20 C 4.714646 4.801613 2.431696 4.633423 6.127447 21 C 4.793921 2.522954 3.432060 5.993711 5.379830 22 C 3.902280 4.476162 6.138179 4.770753 2.429459 23 C 5.051107 5.064266 2.783696 5.153725 6.498629 24 C 4.919300 5.553121 6.994030 5.287394 3.573765 25 C 5.581264 3.464314 3.995883 6.489782 6.157771 26 C 6.146986 6.660843 8.280390 6.573921 4.715401 27 C 5.193098 5.853015 7.011507 5.296199 4.108683 28 C 7.333459 7.804967 9.381106 7.632681 5.959375 29 C 6.551233 7.125669 8.277619 6.559056 5.490288 30 C 7.511179 8.012375 9.384235 7.630141 6.287297 31 C 8.882804 9.341999 10.681609 8.927803 7.695749 32 H 1.090449 2.801022 2.635043 2.152395 2.108926 33 H 2.846889 1.088511 3.443789 4.171283 2.626895 34 H 2.716653 1.085530 2.891240 4.193660 3.021305 35 H 2.153202 4.162580 3.512909 1.086936 2.720875 36 H 2.163830 4.221317 2.675773 1.088717 3.432588 37 H 2.157750 4.687936 3.993117 1.088452 2.727312 38 H 3.217707 2.428076 2.676745 3.757393 3.734454 39 H 3.720832 3.895142 2.125118 3.564309 4.885685 40 H 5.153369 5.039345 3.415767 5.635134 6.467966 41 H 5.590357 5.714118 3.413900 5.325623 6.975840 42 H 4.947175 2.859344 3.760639 6.231423 5.521886 43 H 4.933854 5.330148 7.131131 5.816537 3.485437 44 H 6.435025 4.444035 4.776911 7.209778 7.011088 45 H 6.332841 6.799863 8.541828 6.898361 4.842120 46 H 4.539379 5.285961 6.174257 4.516245 3.701565 47 H 8.270723 8.689179 10.359148 8.613145 6.852833 48 H 7.011506 7.583817 8.530851 6.869999 6.119282 16 17 18 19 20 16 C 0.000000 17 C 2.366365 0.000000 18 C 6.621313 6.742450 0.000000 19 C 1.380350 2.780273 7.975445 0.000000 20 C 2.749638 1.388318 8.080733 2.420952 0.000000 21 C 3.413313 4.178252 6.844232 4.138911 4.799277 22 C 6.635161 7.218208 1.368615 7.989775 8.493276 23 C 2.357849 2.379691 8.596092 1.383300 1.381927 24 C 7.889936 7.712713 1.466496 9.232627 9.081117 25 C 4.526026 4.127713 7.352101 5.117628 4.756925 26 C 9.096659 9.063760 2.502865 10.456598 10.431030 27 C 8.087539 7.491378 2.474108 9.374279 8.855823 28 C 10.287746 10.051501 3.768429 11.637410 11.428434 29 C 9.403578 8.653579 3.750251 10.671320 10.004522 30 C 10.430019 9.872553 4.258591 11.739666 11.239758 31 C 11.772502 11.086342 5.685354 13.065843 12.441067 32 H 2.763882 3.835750 4.305150 3.983531 4.802751 33 H 4.117500 4.452441 3.638559 5.439240 5.702733 34 H 2.945817 4.197601 4.662918 4.231252 5.198937 35 H 4.551791 3.779535 4.044298 5.566630 4.936976 36 H 3.373495 2.939097 5.317466 4.148949 3.787960 37 H 4.556036 4.570707 4.298347 5.510319 5.519207 38 H 3.949918 2.840797 4.893576 4.994817 4.149568 39 H 3.343479 1.079623 6.514951 3.859853 2.142458 40 H 2.146495 3.859094 8.641249 1.078872 3.402831 41 H 3.829096 2.159526 8.835936 3.391511 1.079573 42 H 3.358433 4.694444 7.075556 4.020915 5.208860 43 H 7.547715 8.249254 2.210297 8.894351 9.513069 44 H 5.392955 4.639571 8.088915 5.855757 5.149807 45 H 9.216619 9.453277 2.732820 10.583532 10.798708 46 H 7.328599 6.538740 2.659629 8.567179 7.888167 47 H 11.214969 11.076342 4.640966 12.575301 12.453516 48 H 9.742558 8.737486 4.614899 10.951759 10.050085 21 22 23 24 25 21 C 0.000000 22 C 6.798327 0.000000 23 C 4.758450 8.803761 0.000000 24 C 7.906170 2.531984 9.737340 0.000000 25 C 2.087320 7.657685 5.195781 8.129617 0.000000 26 C 8.936583 3.019223 11.036243 1.399006 9.234384 27 C 8.135686 3.763940 9.685126 1.398677 8.021310 28 C 10.018692 4.398537 12.130932 2.417367 10.114278 29 C 9.308972 4.943046 10.910513 2.418108 9.015770 30 C 10.191603 5.202238 12.078394 2.792295 10.018369 31 C 11.447122 6.605596 13.342297 4.219078 11.131935 32 H 4.768234 4.221967 4.834185 5.676905 5.908312 33 H 3.237648 3.780415 6.086903 4.672983 3.881692 34 H 2.641069 4.414989 5.183495 5.950812 4.126308 35 H 6.315308 4.847668 5.696274 4.824029 6.491767 36 H 5.970195 5.789524 4.293421 6.342123 6.422276 37 H 6.863727 4.694245 5.909113 5.325131 7.508599 38 H 3.743889 5.585319 5.039407 5.598507 3.220060 39 H 4.663326 7.180789 3.362799 7.314734 4.203968 40 H 4.592344 8.508445 2.156389 9.962163 5.817629 41 H 5.628711 9.354145 2.136950 9.736975 5.262071 42 H 1.077146 6.828982 4.895850 8.250086 3.143633 43 H 7.512263 1.076296 9.771377 2.938069 8.439045 44 H 3.128231 8.503818 5.719568 8.738485 1.077080 45 H 9.036323 2.721552 11.283246 2.156339 9.552905 46 H 7.544577 4.025301 8.780575 2.139392 7.325894 47 H 10.858258 5.057040 13.119144 3.396926 11.012448 48 H 9.672960 5.881118 11.057862 3.397982 9.165285 26 27 28 29 30 26 C 0.000000 27 C 2.409161 0.000000 28 C 1.381115 2.782222 0.000000 29 C 2.782926 1.382024 2.421584 0.000000 30 C 2.404913 2.404310 1.398991 1.397747 0.000000 31 C 3.708925 3.709036 2.447166 2.446690 1.426784 32 H 6.797271 6.118122 8.058332 7.492224 8.366268 33 H 5.725154 5.014786 6.833802 6.248973 7.063988 34 H 6.949308 6.458750 8.185683 7.772639 8.553462 35 H 6.170874 4.579217 7.096508 5.759216 6.924076 36 H 7.646889 6.271699 8.687863 7.499932 8.627390 37 H 6.503201 5.464494 7.577378 6.702808 7.667985 38 H 6.900724 5.292673 7.765691 6.372840 7.539216 39 H 8.694124 6.915734 9.573957 7.985751 9.262843 40 H 11.129588 10.209295 12.358894 11.533715 12.548494 41 H 11.111937 9.378704 12.034262 10.447185 11.735768 42 H 9.214798 8.634667 10.375751 9.862820 10.674940 43 H 2.910869 4.306274 4.243110 5.304295 5.281581 44 H 9.846765 8.489864 10.625494 9.376485 10.413075 45 H 1.080690 3.393920 2.125716 3.863546 3.379069 46 H 3.383143 1.079661 3.861792 2.141181 3.387237 47 H 2.140211 3.862453 1.080245 3.399705 2.152046 48 H 3.863295 2.141707 3.399846 1.080381 2.150742 31 32 33 34 35 31 C 0.000000 32 H 9.762944 0.000000 33 H 8.382538 3.316050 0.000000 34 H 9.923568 2.559831 1.772908 0.000000 35 H 8.159268 3.051190 4.250291 4.687951 0.000000 36 H 9.896295 2.502009 4.721115 4.510067 1.770727 37 H 8.965094 2.478091 4.896239 4.822208 1.768256 38 H 8.712038 4.022258 2.546436 3.482179 3.454960 39 H 10.408412 4.283627 4.487326 4.649281 3.448225 40 H 13.901193 4.517973 6.117725 4.698796 6.449028 41 H 12.872255 5.772405 6.550044 6.200082 5.484386 42 H 11.976426 4.688618 3.629099 2.539682 6.709078 43 H 6.614672 5.155730 4.592538 5.173345 5.906489 44 H 11.439401 6.842338 4.769377 5.174375 7.099757 45 H 4.570775 6.831686 5.888905 6.924634 6.653472 46 H 4.584881 5.546593 4.564179 5.991351 3.697026 47 H 2.667788 8.935472 7.700438 9.003823 8.121598 48 H 2.667095 8.015386 6.761848 8.329149 5.958623 36 37 38 39 40 36 H 0.000000 37 H 1.767731 0.000000 38 H 3.938381 4.793418 0.000000 39 H 3.068555 4.613127 2.378552 0.000000 40 H 4.968645 6.177057 5.966938 4.938648 0.000000 41 H 4.440531 6.205375 4.703675 2.493221 4.286053 42 H 6.205964 6.990716 4.557453 5.335697 4.238956 43 H 6.832022 5.669034 6.558293 8.231274 9.347678 44 H 7.099346 8.262501 3.736759 4.558233 6.584561 45 H 7.978507 6.748407 7.395393 9.195118 11.169584 46 H 5.419487 4.819540 4.425265 5.908921 9.452055 47 H 9.680613 8.503727 8.777911 10.624616 13.260322 48 H 7.723276 7.085138 6.491629 7.965991 11.869855 41 42 43 44 45 41 H 0.000000 42 H 6.124620 0.000000 43 H 10.392617 7.473734 0.000000 44 H 5.453862 4.156318 9.288730 0.000000 45 H 11.552898 9.195017 2.249983 10.242836 0.000000 46 H 8.364461 8.104068 4.773788 7.766382 4.281812 47 H 13.081038 11.170180 4.691881 11.531882 2.448916 48 H 10.386634 10.312640 6.321933 9.416845 4.943893 46 47 48 46 H 0.000000 47 H 4.942033 0.000000 48 H 2.474151 4.291158 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900946 0.0620167 0.0603112 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4692581045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4294359185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000124 -0.000298 -0.000259 Rot= 1.000000 0.000096 -0.000022 0.000051 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1350 245. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2222 2031. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906184 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082473 -0.000043550 0.000205923 2 9 -0.000033911 0.000030187 0.000096880 3 9 0.000089444 0.000009069 0.000016257 4 8 -0.000077503 -0.000067428 0.000045211 5 7 0.000061627 -0.000136897 -0.000073307 6 7 -0.000150340 0.000014792 -0.000031239 7 7 0.000055095 -0.000037907 0.000108136 8 7 -0.000109886 0.000054134 0.000077040 9 7 0.000114521 0.000017614 -0.000014456 10 6 0.000033975 0.000174764 -0.000057276 11 6 0.000008781 -0.000153835 0.000009694 12 6 -0.000018650 0.000023093 0.000006605 13 6 0.000023136 -0.000057890 0.000204777 14 6 0.000004222 0.000004144 0.000029640 15 6 0.000020486 0.000044536 -0.000202585 16 6 -0.000004125 0.000015784 -0.000197511 17 6 -0.000134703 -0.000012567 -0.000168093 18 6 0.000103258 -0.000021483 0.000061024 19 6 0.000044318 -0.000004381 0.000039403 20 6 0.000154660 0.000048988 0.000000731 21 6 -0.000072913 0.000205877 -0.000037060 22 6 -0.000061327 0.000013004 -0.000092109 23 6 -0.000173156 -0.000040878 0.000028311 24 6 -0.000040906 0.000008970 0.000029198 25 6 0.000021914 -0.000065929 0.000001134 26 6 -0.000028599 -0.000007022 0.000065059 27 6 0.000023951 -0.000023533 -0.000034748 28 6 0.000085007 0.000009030 0.000015218 29 6 -0.000036404 0.000022152 -0.000075618 30 6 0.000044081 -0.000002844 0.000029070 31 6 -0.000183122 -0.000009719 0.000013008 32 1 -0.000011183 0.000066853 -0.000043251 33 1 -0.000015069 -0.000001899 -0.000005819 34 1 0.000074699 0.000007374 -0.000015124 35 1 0.000027087 0.000010038 -0.000035207 36 1 0.000031454 0.000002081 0.000015274 37 1 0.000006292 0.000007577 -0.000004184 38 1 -0.000001159 -0.000028845 0.000013228 39 1 0.000011587 0.000021223 0.000015667 40 1 -0.000009159 -0.000003425 0.000004313 41 1 -0.000003201 -0.000006709 -0.000009700 42 1 0.000041190 -0.000072870 -0.000038768 43 1 -0.000003355 -0.000030599 0.000007489 44 1 -0.000005944 -0.000009368 0.000020865 45 1 0.000007774 0.000021264 -0.000031044 46 1 0.000026525 0.000013395 0.000000828 47 1 -0.000014784 -0.000002502 -0.000000939 48 1 -0.000008157 -0.000003862 0.000008057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205923 RMS 0.000067587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173905 RMS 0.000036766 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= -4.71D-07 DEPred=-9.08D-07 R= 5.19D-01 Trust test= 5.19D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00384 0.00447 0.00657 0.00892 Eigenvalues --- 0.00998 0.01136 0.01322 0.01558 0.01724 Eigenvalues --- 0.01733 0.01757 0.01768 0.01842 0.02028 Eigenvalues --- 0.02115 0.02120 0.02182 0.02188 0.02198 Eigenvalues --- 0.02223 0.02226 0.02229 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02289 0.02314 0.02318 Eigenvalues --- 0.02331 0.02370 0.02443 0.02526 0.02575 Eigenvalues --- 0.02621 0.02983 0.03972 0.04834 0.04892 Eigenvalues --- 0.05468 0.05658 0.05678 0.05749 0.05955 Eigenvalues --- 0.06677 0.07121 0.07886 0.09257 0.12685 Eigenvalues --- 0.15410 0.15960 0.15980 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16012 0.16068 0.16264 0.16854 Eigenvalues --- 0.17528 0.18517 0.19004 0.22035 0.22343 Eigenvalues --- 0.22416 0.22833 0.23230 0.23639 0.24006 Eigenvalues --- 0.24251 0.24420 0.24841 0.24924 0.24995 Eigenvalues --- 0.24997 0.25061 0.25193 0.25514 0.25752 Eigenvalues --- 0.27293 0.27902 0.28981 0.29378 0.29994 Eigenvalues --- 0.31094 0.32004 0.32889 0.33732 0.34900 Eigenvalues --- 0.34974 0.34988 0.35027 0.35311 0.35408 Eigenvalues --- 0.35853 0.35934 0.35960 0.35981 0.36035 Eigenvalues --- 0.36084 0.36149 0.36249 0.36343 0.36487 Eigenvalues --- 0.36505 0.40111 0.41353 0.42128 0.42899 Eigenvalues --- 0.43487 0.44014 0.45932 0.46373 0.46485 Eigenvalues --- 0.47306 0.47684 0.48026 0.48036 0.48142 Eigenvalues --- 0.48472 0.48821 0.49241 0.49562 0.52748 Eigenvalues --- 0.53285 0.53727 0.55495 0.57145 0.60956 Eigenvalues --- 0.63683 0.65702 1.28677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.51538309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38253 -0.49858 0.03771 -0.09294 -0.14278 RFO-DIIS coefs: 0.08820 0.18677 -0.00077 0.03985 Iteration 1 RMS(Cart)= 0.00874108 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29353 0.00017 0.00073 0.00006 0.00078 3.29432 R2 3.23241 -0.00006 0.00024 -0.00024 0.00000 3.23241 R3 2.55458 0.00008 0.00036 -0.00004 0.00032 2.55490 R4 2.53291 -0.00009 -0.00051 0.00012 -0.00039 2.53252 R5 2.65807 -0.00012 -0.00026 -0.00009 -0.00035 2.65771 R6 1.83619 -0.00003 -0.00009 -0.00002 -0.00011 1.83608 R7 2.55176 -0.00013 -0.00001 -0.00018 -0.00019 2.55157 R8 2.73118 -0.00004 -0.00058 0.00017 -0.00041 2.73077 R9 2.52990 0.00009 0.00031 -0.00004 0.00027 2.53017 R10 2.44784 -0.00006 -0.00035 0.00012 -0.00024 2.44760 R11 2.59945 0.00010 0.00010 0.00009 0.00019 2.59964 R12 2.49500 0.00004 -0.00001 0.00005 0.00004 2.49504 R13 2.49656 -0.00002 -0.00031 0.00012 -0.00020 2.49636 R14 2.55490 0.00005 0.00009 0.00005 0.00013 2.55504 R15 2.19116 0.00011 -0.00001 0.00006 0.00006 2.19122 R16 2.93529 0.00007 0.00057 -0.00010 0.00047 2.93576 R17 2.91677 -0.00000 -0.00023 0.00023 -0.00000 2.91677 R18 2.88452 0.00003 0.00022 -0.00005 0.00017 2.88469 R19 2.88391 -0.00002 0.00020 -0.00020 0.00001 2.88392 R20 2.83500 -0.00003 0.00002 -0.00007 -0.00005 2.83495 R21 2.06065 -0.00005 0.00014 -0.00014 0.00001 2.06066 R22 2.05699 -0.00002 0.00003 -0.00005 -0.00002 2.05697 R23 2.05135 -0.00004 -0.00011 -0.00006 -0.00017 2.05118 R24 2.62710 -0.00003 -0.00030 0.00011 -0.00019 2.62691 R25 2.63049 0.00013 0.00034 0.00001 0.00036 2.63085 R26 2.05401 0.00004 0.00003 0.00007 0.00009 2.05410 R27 2.05738 -0.00004 -0.00009 -0.00000 -0.00010 2.05728 R28 2.05688 -0.00000 -0.00003 0.00001 -0.00002 2.05685 R29 2.60848 -0.00002 -0.00012 0.00003 -0.00009 2.60839 R30 2.62354 -0.00010 -0.00020 -0.00006 -0.00026 2.62329 R31 2.04019 0.00000 -0.00003 0.00004 0.00000 2.04020 R32 2.58631 -0.00004 -0.00013 0.00000 -0.00013 2.58618 R33 2.77128 -0.00001 0.00009 -0.00007 0.00001 2.77129 R34 2.61406 0.00000 0.00017 -0.00009 0.00008 2.61414 R35 2.03877 0.00001 0.00004 -0.00000 0.00004 2.03881 R36 2.61146 0.00008 0.00020 0.00003 0.00023 2.61169 R37 2.04010 0.00001 0.00007 -0.00002 0.00005 2.04015 R38 2.03551 -0.00002 0.00000 -0.00005 -0.00005 2.03546 R39 2.03390 0.00000 0.00006 -0.00002 0.00004 2.03394 R40 2.64374 0.00003 -0.00006 0.00007 0.00001 2.64374 R41 2.64312 0.00004 0.00030 -0.00010 0.00021 2.64332 R42 2.03539 -0.00002 -0.00001 -0.00003 -0.00004 2.03535 R43 2.60993 0.00003 -0.00007 0.00009 0.00002 2.60995 R44 2.04221 -0.00003 0.00002 -0.00007 -0.00006 2.04215 R45 2.61165 -0.00002 -0.00019 0.00007 -0.00012 2.61153 R46 2.04026 -0.00002 -0.00007 -0.00001 -0.00008 2.04019 R47 2.64371 0.00002 0.00016 -0.00007 0.00009 2.64380 R48 2.04137 -0.00001 0.00004 -0.00005 -0.00001 2.04136 R49 2.64136 0.00004 0.00003 0.00005 0.00009 2.64145 R50 2.04163 -0.00001 0.00007 -0.00006 0.00001 2.04164 R51 2.69623 -0.00006 -0.00009 -0.00005 -0.00014 2.69609 A1 1.56054 -0.00004 -0.00014 -0.00008 -0.00023 1.56031 A2 1.86450 -0.00002 0.00006 -0.00020 -0.00015 1.86435 A3 2.09340 -0.00002 -0.00031 0.00005 -0.00027 2.09313 A4 1.91286 -0.00003 0.00003 -0.00008 -0.00005 1.91281 A5 2.26783 0.00005 0.00029 0.00012 0.00042 2.26824 A6 1.95337 -0.00002 0.00028 -0.00020 0.00008 1.95345 A7 1.79043 -0.00000 0.00004 -0.00010 -0.00006 1.79037 A8 1.79196 -0.00012 0.00028 -0.00048 -0.00020 1.79176 A9 1.87176 -0.00002 0.00094 -0.00069 0.00025 1.87200 A10 1.89687 0.00004 0.00020 -0.00004 0.00016 1.89703 A11 1.92972 -0.00004 0.00019 -0.00069 -0.00050 1.92921 A12 1.92187 -0.00004 -0.00109 0.00058 -0.00051 1.92136 A13 1.91273 0.00002 -0.00064 0.00017 -0.00047 1.91227 A14 1.93000 0.00003 0.00041 0.00063 0.00105 1.93105 A15 1.93855 0.00005 0.00043 -0.00018 0.00026 1.93881 A16 1.94813 -0.00001 -0.00031 0.00009 -0.00022 1.94792 A17 1.85479 -0.00003 -0.00060 0.00006 -0.00054 1.85425 A18 1.92386 -0.00005 -0.00006 -0.00024 -0.00030 1.92356 A19 1.91233 0.00002 0.00043 0.00006 0.00049 1.91282 A20 1.88392 0.00003 0.00010 0.00022 0.00032 1.88424 A21 1.92833 0.00004 -0.00012 0.00032 0.00020 1.92853 A22 1.90192 -0.00001 0.00010 -0.00030 -0.00020 1.90173 A23 1.88046 0.00001 0.00046 0.00010 0.00056 1.88101 A24 1.89163 -0.00000 -0.00032 -0.00007 -0.00038 1.89124 A25 1.95379 -0.00002 -0.00008 0.00020 0.00012 1.95391 A26 1.90715 -0.00001 -0.00004 -0.00027 -0.00030 1.90684 A27 2.13783 0.00013 0.00025 0.00048 0.00073 2.13856 A28 2.11133 -0.00009 -0.00012 -0.00041 -0.00053 2.11081 A29 2.03402 -0.00004 -0.00014 -0.00007 -0.00020 2.03381 A30 1.91704 0.00001 -0.00036 0.00021 -0.00015 1.91689 A31 1.92992 -0.00000 0.00019 -0.00011 0.00009 1.93001 A32 1.92176 -0.00001 -0.00001 -0.00004 -0.00004 1.92172 A33 1.90161 -0.00000 0.00015 -0.00005 0.00009 1.90170 A34 1.89804 -0.00001 0.00005 -0.00004 0.00001 1.89806 A35 1.89494 0.00000 -0.00002 0.00002 0.00000 1.89494 A36 1.98681 0.00001 -0.00016 0.00014 -0.00003 1.98678 A37 2.11744 0.00001 0.00031 -0.00010 0.00021 2.11764 A38 2.17893 -0.00002 -0.00015 -0.00004 -0.00018 2.17875 A39 2.07540 0.00004 -0.00015 0.00024 0.00009 2.07549 A40 2.04835 -0.00008 -0.00001 -0.00027 -0.00028 2.04807 A41 2.15941 0.00003 0.00016 0.00003 0.00019 2.15960 A42 2.12927 0.00001 0.00002 0.00005 0.00007 2.12933 A43 2.06017 -0.00002 -0.00053 0.00009 -0.00044 2.05974 A44 2.09372 0.00001 0.00051 -0.00014 0.00037 2.09409 A45 2.00033 -0.00001 -0.00009 0.00000 -0.00008 2.00024 A46 2.07516 0.00006 -0.00008 0.00022 0.00014 2.07530 A47 2.20770 -0.00005 0.00016 -0.00022 -0.00006 2.20764 A48 2.04405 0.00001 0.00011 -0.00004 0.00007 2.04412 A49 2.11346 0.00000 0.00006 -0.00001 0.00004 2.11350 A50 2.12568 -0.00001 -0.00017 0.00006 -0.00011 2.12557 A51 2.06669 0.00001 0.00013 -0.00003 0.00010 2.06680 A52 2.12230 -0.00000 0.00015 -0.00008 0.00008 2.12238 A53 2.09419 -0.00001 -0.00028 0.00010 -0.00018 2.09401 A54 1.92576 0.00009 -0.00019 0.00034 0.00015 1.92591 A55 2.14214 -0.00012 -0.00041 -0.00031 -0.00072 2.14142 A56 2.21526 0.00004 0.00060 -0.00002 0.00058 2.21584 A57 1.92371 0.00006 0.00011 0.00015 0.00026 1.92397 A58 2.10805 -0.00005 0.00013 -0.00023 -0.00010 2.10795 A59 2.25142 -0.00002 -0.00024 0.00007 -0.00016 2.25126 A60 2.06708 0.00002 0.00016 -0.00001 0.00015 2.06723 A61 2.08317 0.00000 0.00013 -0.00005 0.00008 2.08325 A62 2.13293 -0.00002 -0.00029 0.00006 -0.00022 2.13271 A63 2.12417 -0.00003 -0.00005 -0.00009 -0.00014 2.12402 A64 2.08405 0.00003 -0.00013 0.00017 0.00004 2.08410 A65 2.07497 0.00000 0.00018 -0.00008 0.00010 2.07507 A66 2.00354 0.00007 -0.00017 0.00033 0.00016 2.00371 A67 2.12314 -0.00003 0.00006 -0.00011 -0.00005 2.12309 A68 2.15649 -0.00004 0.00010 -0.00022 -0.00011 2.15638 A69 2.10843 -0.00000 -0.00012 0.00007 -0.00005 2.10838 A70 2.09929 0.00001 0.00000 0.00002 0.00002 2.09931 A71 2.07544 -0.00001 0.00011 -0.00008 0.00003 2.07547 A72 2.10878 0.00001 -0.00013 0.00009 -0.00004 2.10874 A73 2.07347 0.00001 -0.00010 0.00009 -0.00002 2.07345 A74 2.10094 -0.00002 0.00024 -0.00018 0.00006 2.10100 A75 2.09045 -0.00002 -0.00001 -0.00007 -0.00008 2.09037 A76 2.09988 0.00000 0.00005 -0.00002 0.00003 2.09991 A77 2.09285 0.00002 -0.00004 0.00009 0.00005 2.09290 A78 2.09001 -0.00003 0.00000 -0.00007 -0.00007 2.08993 A79 2.10082 0.00000 0.00005 -0.00002 0.00004 2.10085 A80 2.09236 0.00002 -0.00005 0.00009 0.00004 2.09240 A81 2.09373 0.00004 0.00008 0.00006 0.00014 2.09388 A82 2.09430 -0.00002 -0.00017 -0.00001 -0.00018 2.09412 A83 2.09515 -0.00001 0.00009 -0.00005 0.00004 2.09519 A84 3.14282 -0.00009 0.00155 -0.00234 -0.00079 3.14203 A85 3.14173 0.00002 0.00001 0.00037 0.00038 3.14210 D1 0.00559 0.00001 0.00030 -0.00019 0.00011 0.00570 D2 -3.13068 0.00000 0.00000 -0.00001 -0.00000 -3.13068 D3 -0.00508 -0.00001 -0.00024 0.00020 -0.00004 -0.00512 D4 3.13503 0.00001 -0.00007 0.00030 0.00024 3.13527 D5 -2.89001 0.00001 0.00123 -0.00106 0.00017 -2.88985 D6 -0.81277 -0.00002 0.00057 -0.00078 -0.00022 -0.81298 D7 1.30863 0.00001 0.00132 -0.00046 0.00087 1.30950 D8 3.02584 0.00001 0.00061 -0.00029 0.00032 3.02616 D9 0.01484 -0.00002 0.00049 -0.00094 -0.00045 0.01438 D10 -1.00820 -0.00003 -0.00260 -0.00053 -0.00313 -1.01133 D11 1.06829 -0.00002 -0.00300 -0.00061 -0.00361 1.06469 D12 3.13568 -0.00004 -0.00273 -0.00104 -0.00376 3.13191 D13 1.97272 -0.00001 -0.00250 0.00026 -0.00224 1.97048 D14 -2.23398 -0.00000 -0.00289 0.00018 -0.00271 -2.23669 D15 -0.16660 -0.00002 -0.00262 -0.00025 -0.00287 -0.16946 D16 -0.02116 0.00001 -0.00061 0.00100 0.00039 -0.02077 D17 3.12800 -0.00001 -0.00096 0.00008 -0.00088 3.12712 D18 -3.01505 -0.00001 -0.00068 0.00026 -0.00042 -3.01547 D19 0.13410 -0.00003 -0.00102 -0.00066 -0.00168 0.13242 D20 -0.00439 -0.00001 -0.00028 0.00013 -0.00015 -0.00454 D21 3.13166 -0.00000 0.00004 -0.00007 -0.00003 3.13163 D22 0.00033 0.00000 0.00009 0.00004 0.00013 0.00045 D23 -3.13818 0.00001 0.00086 -0.00007 0.00079 -3.13739 D24 -0.00414 0.00002 -0.00022 0.00061 0.00038 -0.00376 D25 3.13237 0.00000 -0.00018 0.00028 0.00010 3.13246 D26 0.01719 -0.00000 0.00044 -0.00058 -0.00014 0.01705 D27 -3.13236 0.00002 0.00080 0.00039 0.00118 -3.13118 D28 -0.00799 -0.00001 -0.00013 -0.00004 -0.00016 -0.00815 D29 3.13880 0.00000 -0.00017 0.00030 0.00013 3.13893 D30 -0.92981 0.00006 0.00484 0.00074 0.00558 -0.92423 D31 1.22490 0.00002 0.00485 0.00037 0.00522 1.23012 D32 -3.00853 0.00003 0.00445 0.00072 0.00517 -3.00336 D33 -2.99088 0.00004 0.00466 0.00087 0.00553 -2.98535 D34 -0.83617 0.00001 0.00467 0.00050 0.00517 -0.83100 D35 1.21358 0.00001 0.00427 0.00085 0.00512 1.21870 D36 1.16559 0.00001 0.00526 -0.00041 0.00486 1.17045 D37 -2.96289 -0.00002 0.00528 -0.00078 0.00450 -2.95838 D38 -0.91313 -0.00002 0.00487 -0.00042 0.00445 -0.90868 D39 1.28706 0.00001 0.00118 -0.00001 0.00118 1.28824 D40 -0.79567 0.00001 0.00132 0.00021 0.00153 -0.79413 D41 -2.90030 0.00003 0.00163 0.00046 0.00210 -2.89821 D42 -2.95059 -0.00001 0.00181 -0.00054 0.00127 -2.94932 D43 1.24986 -0.00002 0.00195 -0.00032 0.00163 1.25149 D44 -0.85477 0.00001 0.00226 -0.00007 0.00219 -0.85258 D45 -0.83416 0.00001 0.00056 0.00048 0.00104 -0.83312 D46 -2.91689 0.00001 0.00070 0.00070 0.00140 -2.91550 D47 1.26166 0.00003 0.00101 0.00095 0.00196 1.26361 D48 -3.04206 0.00001 0.00343 -0.00003 0.00339 -3.03866 D49 0.09809 0.00000 0.00447 -0.00004 0.00443 0.10252 D50 1.18150 0.00004 0.00255 0.00113 0.00368 1.18517 D51 -1.96154 0.00004 0.00359 0.00112 0.00471 -1.95683 D52 -0.94033 0.00005 0.00407 -0.00012 0.00395 -0.93639 D53 2.19981 0.00005 0.00511 -0.00012 0.00498 2.20480 D54 1.12556 -0.00000 0.00087 -0.00043 0.00044 1.12600 D55 -0.97378 -0.00001 0.00080 -0.00044 0.00036 -0.97341 D56 -3.06786 -0.00001 0.00070 -0.00037 0.00034 -3.06752 D57 -1.04299 0.00001 0.00101 -0.00026 0.00075 -1.04224 D58 3.14086 0.00001 0.00094 -0.00026 0.00067 3.14154 D59 1.04679 0.00001 0.00084 -0.00019 0.00064 1.04743 D60 -3.11375 -0.00000 0.00066 -0.00042 0.00023 -3.11351 D61 1.07010 -0.00001 0.00059 -0.00043 0.00016 1.07026 D62 -1.02397 -0.00001 0.00049 -0.00036 0.00013 -1.02385 D63 1.83999 0.00000 0.00372 0.00130 0.00502 1.84501 D64 -1.29567 -0.00000 0.00338 0.00151 0.00489 -1.29078 D65 -2.28019 0.00002 0.00402 0.00097 0.00498 -2.27520 D66 0.86734 0.00002 0.00368 0.00117 0.00485 0.87220 D67 -0.19212 0.00003 0.00457 0.00104 0.00560 -0.18652 D68 2.95541 0.00003 0.00423 0.00124 0.00547 2.96088 D69 0.00420 0.00004 0.00101 0.00048 0.00148 0.00568 D70 3.13758 0.00001 0.00086 0.00014 0.00100 3.13859 D71 -3.13601 0.00004 0.00001 0.00048 0.00049 -3.13552 D72 -0.00262 0.00001 -0.00013 0.00014 0.00001 -0.00261 D73 -3.13932 -0.00001 -0.00113 -0.00004 -0.00117 -3.14050 D74 0.00908 -0.00001 -0.00155 -0.00004 -0.00159 0.00749 D75 0.00091 -0.00001 -0.00016 -0.00004 -0.00020 0.00071 D76 -3.13387 -0.00001 -0.00057 -0.00005 -0.00061 -3.13449 D77 3.13587 -0.00003 0.00021 -0.00042 -0.00022 3.13566 D78 -0.00287 -0.00002 0.00018 -0.00038 -0.00020 -0.00308 D79 0.00237 -0.00000 0.00035 -0.00009 0.00025 0.00263 D80 -3.13637 0.00000 0.00032 -0.00005 0.00027 -3.13611 D81 0.00091 0.00000 0.00021 -0.00011 0.00010 0.00101 D82 -3.14091 0.00001 0.00002 0.00016 0.00018 -3.14073 D83 3.13556 0.00000 0.00063 -0.00010 0.00053 3.13609 D84 -0.00626 0.00001 0.00044 0.00016 0.00060 -0.00565 D85 0.00386 0.00000 0.00014 -0.00018 -0.00004 0.00382 D86 -3.13609 -0.00001 -0.00005 -0.00029 -0.00034 -3.13643 D87 -3.14109 -0.00000 -0.00070 -0.00006 -0.00076 3.14134 D88 0.00214 -0.00002 -0.00089 -0.00018 -0.00106 0.00108 D89 -3.04420 -0.00004 0.00141 -0.00204 -0.00063 -3.04483 D90 0.09717 -0.00004 0.00186 -0.00228 -0.00042 0.09675 D91 0.10088 -0.00003 0.00228 -0.00216 0.00012 0.10099 D92 -3.04094 -0.00003 0.00272 -0.00240 0.00033 -3.04061 D93 -3.14109 -0.00000 -0.00009 -0.00011 -0.00020 -3.14128 D94 -0.00037 -0.00001 -0.00028 -0.00007 -0.00035 -0.00072 D95 -0.00236 -0.00001 -0.00006 -0.00015 -0.00021 -0.00257 D96 3.13835 -0.00001 -0.00026 -0.00011 -0.00037 3.13799 D97 3.13951 0.00000 -0.00018 0.00021 0.00003 3.13954 D98 -0.00120 0.00001 0.00002 0.00016 0.00018 -0.00101 D99 -0.00186 -0.00000 0.00000 -0.00005 -0.00005 -0.00191 D100 3.14062 0.00000 0.00020 -0.00010 0.00011 3.14072 D101 -3.13843 -0.00000 0.00056 -0.00023 0.00033 -3.13811 D102 0.01035 -0.00001 0.00060 -0.00040 0.00020 0.01055 D103 0.00338 0.00000 0.00011 0.00001 0.00012 0.00349 D104 -3.13103 -0.00001 0.00016 -0.00017 -0.00001 -3.13104 D105 3.13951 0.00000 -0.00053 0.00021 -0.00032 3.13919 D106 -0.00048 0.00000 -0.00033 0.00021 -0.00012 -0.00060 D107 -0.00230 -0.00000 -0.00009 -0.00002 -0.00012 -0.00241 D108 3.14090 0.00000 0.00010 -0.00001 0.00009 3.14099 D109 -0.00228 0.00000 -0.00004 0.00001 -0.00003 -0.00231 D110 -3.14009 -0.00000 -0.00004 -0.00003 -0.00007 -3.14017 D111 3.13222 0.00001 -0.00008 0.00018 0.00010 3.13231 D112 -0.00560 0.00000 -0.00008 0.00014 0.00006 -0.00554 D113 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D114 -3.14048 -0.00000 0.00010 -0.00005 0.00004 -3.14043 D115 3.14011 -0.00000 -0.00020 0.00002 -0.00018 3.13993 D116 -0.00051 -0.00000 -0.00011 -0.00006 -0.00017 -0.00068 D117 0.00007 -0.00000 -0.00006 -0.00000 -0.00006 0.00001 D118 -3.13969 -0.00000 -0.00015 0.00002 -0.00013 -3.13982 D119 3.13790 0.00000 -0.00005 0.00004 -0.00002 3.13788 D120 -0.00186 0.00000 -0.00014 0.00005 -0.00009 -0.00195 D121 0.00099 0.00000 0.00007 -0.00002 0.00006 0.00105 D122 3.14075 0.00000 0.00016 -0.00003 0.00013 3.14088 D123 -3.14157 0.00000 -0.00002 0.00006 0.00004 -3.14152 D124 -0.00181 0.00000 0.00007 0.00005 0.00012 -0.00169 Item Value Threshold Converged? Maximum Force 0.000174 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.032644 0.000006 NO RMS Displacement 0.008749 0.000004 NO Predicted change in Energy=-1.532663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746458 -1.559999 2.604595 2 9 0 -3.559323 -0.947433 1.732537 3 9 0 -6.922752 -0.958017 -1.512292 4 8 0 -0.781714 0.317299 -1.211516 5 7 0 -2.188146 1.986912 0.810062 6 7 0 1.564889 -1.043600 0.237128 7 7 0 -1.980329 2.727123 -0.299903 8 7 0 -3.803697 3.455806 0.801672 9 7 0 8.661640 0.769623 -1.747273 10 6 0 -1.503210 -0.183607 -0.113107 11 6 0 -0.863172 -1.544396 0.276873 12 6 0 -1.379304 0.815188 1.057113 13 6 0 -2.968037 -0.395988 -0.486495 14 6 0 -0.774104 -2.474999 -0.929375 15 6 0 0.493075 -1.361086 0.891340 16 6 0 -3.930122 -0.770111 0.444531 17 6 0 -3.405616 -0.219896 -1.796339 18 6 0 2.658094 -0.933068 1.064870 19 6 0 -5.261061 -0.965476 0.135238 20 6 0 -4.732349 -0.405818 -2.160023 21 6 0 -3.283801 2.424576 1.443047 22 6 0 2.399069 -1.176373 2.386471 23 6 0 -5.636647 -0.775753 -1.182554 24 6 0 3.954880 -0.573185 0.482239 25 6 0 -2.974294 3.595125 -0.256990 26 6 0 5.125496 -0.555953 1.248127 27 6 0 4.029337 -0.237605 -0.873654 28 6 0 6.336506 -0.210134 0.681232 29 6 0 5.235633 0.108838 -1.452143 30 6 0 6.397830 0.124964 -0.675700 31 6 0 7.646750 0.480805 -1.266525 32 1 0 -1.517121 -1.984154 1.030566 33 1 0 -0.336774 1.116513 1.141775 34 1 0 -1.703822 0.380785 1.997412 35 1 0 -0.100603 -2.053619 -1.671245 36 1 0 -1.755528 -2.612310 -1.380094 37 1 0 -0.393666 -3.447996 -0.624014 38 1 0 -1.025352 1.253240 -1.304706 39 1 0 -2.676911 0.064235 -2.540548 40 1 0 -5.973242 -1.251122 0.893667 41 1 0 -5.064534 -0.268252 -3.177995 42 1 0 -3.651287 1.973499 2.349509 43 1 0 3.073749 -1.150534 3.224679 44 1 0 -3.096263 4.352365 -1.013147 45 1 0 5.095437 -0.820738 2.295415 46 1 0 3.125152 -0.251944 -1.463418 47 1 0 7.235807 -0.200704 1.279638 48 1 0 5.284575 0.367791 -2.499896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435704 0.000000 3 F 8.725132 4.673509 0.000000 4 O 4.519100 4.240531 6.279270 0.000000 5 N 4.940934 3.367709 6.040068 2.975305 0.000000 6 N 2.557616 5.338824 8.666478 3.075250 4.857729 7 N 5.852427 4.486245 6.283127 2.841649 1.350231 8 N 7.008049 4.507188 5.879181 4.799535 2.183512 9 N 9.328237 12.822219 15.681621 9.469349 11.213368 10 C 3.786999 2.866606 5.650564 1.406402 2.456121 11 C 2.830096 3.121626 6.345350 2.384921 3.809197 12 C 3.543314 2.883663 6.362068 2.398268 1.445060 13 C 4.970637 2.361739 4.124064 2.411315 2.822677 14 C 3.954527 4.144475 6.359787 2.806526 4.993376 15 C 1.743277 4.159405 7.806049 2.977259 4.290064 16 C 5.211545 1.351997 3.580544 3.719868 3.281656 17 C 6.197082 3.606370 3.604961 2.741433 3.625681 18 C 2.533407 6.253180 9.921441 4.310178 5.663679 19 C 6.522382 2.334010 2.340006 4.850134 4.314486 20 C 7.351942 4.101385 2.349966 4.126751 4.584706 21 C 5.785242 3.395609 5.780824 4.212810 1.338910 22 C 1.710518 5.998539 10.106650 5.029309 5.790853 23 C 7.463349 3.583645 1.340154 4.976542 4.847164 24 C 3.971419 7.626700 11.065673 5.108531 6.663207 25 C 6.971942 4.993527 6.156070 4.057421 2.083982 26 C 4.692983 8.707123 12.366966 6.458138 7.755477 27 C 4.962282 8.055051 10.994322 4.854718 6.814725 28 C 6.063836 9.978792 13.460267 7.384426 8.804164 29 C 6.276531 9.413243 12.205249 6.025763 7.984812 30 C 6.748144 10.300220 13.390692 7.202080 8.910293 31 C 8.170953 11.688041 14.642437 8.430229 10.163943 32 H 2.789492 2.395442 6.061347 3.296125 4.033393 33 H 3.236812 3.872169 7.397490 2.524816 2.072488 34 H 3.184209 2.297217 6.430213 3.339391 2.055240 35 H 4.386797 4.977160 6.911391 2.509286 5.180793 36 H 4.821311 3.964085 5.427188 3.091818 5.112415 37 H 3.910029 4.671994 7.044004 3.830559 5.900420 38 H 5.131887 4.526457 6.301751 0.971612 2.522421 39 H 6.389843 4.478993 4.486589 2.328548 3.893862 40 H 6.940968 2.573506 2.603098 5.817534 4.981847 41 H 8.299072 5.180760 2.589076 4.748942 5.409619 42 H 5.647197 2.986796 5.848912 4.863984 2.123877 43 H 2.443041 6.801866 11.063724 6.057967 6.584943 44 H 7.925315 5.986741 6.564398 4.655990 3.121560 45 H 4.422185 8.673969 12.607709 6.937910 7.946052 46 H 4.890596 7.441776 10.072800 3.956147 6.197768 47 H 6.761275 10.830399 14.451062 8.411589 9.685920 48 H 7.096951 9.892311 12.318764 6.201801 8.331802 6 7 8 9 10 6 N 0.000000 7 N 5.203396 0.000000 8 N 7.027452 2.251470 0.000000 9 N 7.588775 10.916877 13.003743 0.000000 10 C 3.205539 2.955484 4.401635 10.339406 0.000000 11 C 2.479488 4.452706 5.824442 10.008691 1.553538 12 C 3.577113 2.420377 3.593856 10.425316 1.543489 13 C 4.635780 3.280886 4.146568 11.755748 1.526514 14 C 2.980021 5.377107 6.881090 10.011484 2.539363 15 C 1.295213 4.924454 6.455443 8.844640 2.525970 16 C 5.505720 4.072655 4.242866 12.873510 2.558290 17 C 5.433176 3.599401 4.518730 12.107858 2.540421 18 C 1.375671 6.064205 7.815769 6.844696 4.389279 19 C 6.827158 4.958613 4.702742 14.156130 3.846354 20 C 6.768183 4.566068 4.954409 13.451802 3.829698 21 C 6.082129 2.197374 1.321018 12.474397 3.520617 22 C 2.309363 6.452365 7.902087 7.752067 4.739330 23 C 7.345023 5.139832 5.020254 14.392641 4.310413 24 C 2.448147 6.835970 8.748161 5.378425 5.504266 25 C 6.508925 1.320316 1.352067 12.066456 4.057537 26 C 3.733342 7.979207 9.799185 4.820154 6.777266 27 C 2.820810 6.725689 8.820682 4.820368 5.584839 28 C 4.864177 8.874675 10.783197 3.501972 7.879900 29 C 4.201917 7.762292 9.899059 3.501609 6.876812 30 C 5.055306 8.781003 10.832742 2.586250 7.927052 31 C 6.447775 9.932822 12.010029 1.159542 9.246273 32 H 3.318580 4.917402 5.905420 10.904442 2.133108 33 H 3.016753 2.715470 4.196131 9.457187 2.150724 34 H 3.976423 3.295363 3.910886 11.027994 2.193871 35 H 2.726883 5.316902 7.083925 9.206160 2.809278 36 H 4.012659 5.452238 6.765880 10.958544 2.750913 37 H 3.218481 6.383936 7.830924 10.052293 3.485448 38 H 3.789733 2.023349 4.123994 9.709149 1.926859 39 H 5.189957 3.549181 4.893142 11.388134 2.707669 40 H 7.569513 5.761458 5.183682 15.007923 4.704718 41 H 7.497565 5.173781 5.594289 13.839509 4.699334 42 H 6.385415 3.221713 2.148549 13.032310 3.915586 43 H 3.348664 7.280289 8.624882 7.722166 5.746678 44 H 7.239196 2.096529 2.144259 12.313540 4.891108 45 H 4.092796 8.330033 9.985724 5.620532 7.053300 46 H 2.439876 6.024495 8.178447 5.637098 4.821798 47 H 5.827230 9.798178 11.639122 3.483780 8.849319 48 H 4.829015 7.948914 10.150511 3.483171 7.216288 11 12 13 14 15 11 C 0.000000 12 C 2.538268 0.000000 13 C 2.516352 2.524628 0.000000 14 C 1.526103 3.890723 3.054794 0.000000 15 C 1.500193 2.875666 3.848265 2.482246 0.000000 16 C 3.167619 3.065143 1.390102 3.841185 4.484815 17 C 3.537871 3.649593 1.392184 3.572390 4.870906 18 C 3.659778 4.399664 5.860763 4.258468 2.213734 19 C 4.438089 4.369057 2.443118 4.852302 5.817068 20 C 4.712256 4.804553 2.431787 4.632893 6.126043 21 C 4.792927 2.523130 3.431971 5.994397 5.375911 22 C 3.902315 4.473210 6.137488 4.769727 2.429475 23 C 5.050426 5.066772 2.783918 5.157117 6.497472 24 C 4.919253 5.541802 6.992612 5.288936 3.573827 25 C 5.581803 3.463945 3.997711 6.491482 6.156731 26 C 6.146910 6.650484 8.278876 6.574918 4.715386 27 C 5.193079 5.838633 7.009866 5.299254 4.108840 28 C 7.333425 7.792708 9.379374 7.634425 5.959406 29 C 6.551191 7.110041 8.275719 6.562502 5.490395 30 C 7.511079 7.997679 9.382252 7.632876 6.287296 31 C 8.882696 9.326347 10.679462 8.930914 7.695713 32 H 1.090453 2.802857 2.632281 2.152759 2.109143 33 H 2.847031 1.088501 3.444194 4.168918 2.624856 34 H 2.715376 1.085440 2.893339 4.193561 3.013945 35 H 2.153134 4.160417 3.517606 1.086985 2.720091 36 H 2.163858 4.222472 2.679698 1.088666 3.432374 37 H 2.157713 4.687473 3.995128 1.088440 2.727232 38 H 3.217835 2.428036 2.676462 3.755497 3.736702 39 H 3.716881 3.897548 2.125017 3.558688 4.884486 40 H 5.155507 5.039902 3.415751 5.643792 6.467252 41 H 5.587137 5.717596 3.414058 5.322951 6.974295 42 H 4.944187 2.858999 3.758220 6.230440 5.515564 43 H 4.933967 5.328422 7.130591 5.815182 3.485496 44 H 6.436042 4.443596 4.779191 7.211958 7.010987 45 H 6.332709 6.792047 8.540436 6.898359 4.842017 46 H 4.539358 5.270860 6.172688 4.520107 3.701744 47 H 8.270702 8.677654 10.357403 8.614571 6.852860 48 H 7.011540 7.567017 8.528936 6.874270 6.119474 16 17 18 19 20 16 C 0.000000 17 C 2.366292 0.000000 18 C 6.619363 6.742679 0.000000 19 C 1.380300 2.780208 7.973599 0.000000 20 C 2.749541 1.388183 8.080630 2.420945 0.000000 21 C 3.408928 4.183503 6.835416 4.136711 4.805365 22 C 6.632860 7.218387 1.368547 7.986871 8.492437 23 C 2.357894 2.379749 8.595254 1.383343 1.382046 24 C 7.887550 7.713212 1.466502 9.230811 9.081713 25 C 4.523386 4.136426 7.346812 5.116857 4.766533 26 C 9.093726 9.064303 2.502773 10.454033 10.431449 27 C 8.085429 7.492009 2.474238 9.373322 8.857211 28 C 10.284612 10.052234 3.768358 11.634956 11.429373 29 C 9.401116 8.654347 3.750284 10.670263 10.006329 30 C 10.427016 9.873314 4.258479 11.737820 11.241256 31 C 11.769301 11.087221 5.685167 13.064005 12.442930 32 H 2.764039 3.830198 4.305622 3.982010 4.796738 33 H 4.117967 4.453796 3.629867 5.440257 5.704423 34 H 2.948289 4.201127 4.649963 4.234862 5.203362 35 H 4.559508 3.781706 4.043807 5.574743 4.940367 36 H 3.384053 2.935932 5.317684 4.158973 3.786602 37 H 4.562825 4.568021 4.300050 5.516421 5.517095 38 H 3.948603 2.842093 4.895162 4.993733 4.150406 39 H 3.343257 1.079625 6.515822 3.859789 2.142563 40 H 2.146493 3.859049 8.638890 1.078893 3.402848 41 H 3.829027 2.159472 8.836452 3.391498 1.079601 42 H 3.351728 4.696742 7.064469 4.016459 5.212074 43 H 7.545074 8.249781 2.210166 8.890891 9.512349 44 H 5.390724 4.649157 8.084960 5.855303 5.160660 45 H 9.213525 9.453643 2.732672 10.580376 10.798539 46 H 7.327049 6.539327 2.659758 8.566994 7.889820 47 H 11.211583 11.077089 4.640898 12.572439 12.454320 48 H 9.740385 8.738409 4.614996 10.951345 10.052499 21 22 23 24 25 21 C 0.000000 22 C 6.793519 0.000000 23 C 4.761489 8.801771 0.000000 24 C 7.893556 2.531893 9.737041 0.000000 25 C 2.087129 7.656899 5.200900 8.120019 0.000000 26 C 8.924003 3.018966 11.035409 1.399008 9.225152 27 C 8.120118 3.763971 9.685880 1.398787 8.007555 28 C 10.003618 4.398280 12.130541 2.417343 10.102042 29 C 9.291153 4.942957 10.911537 2.418123 8.999194 30 C 10.174050 5.201967 12.078776 2.792175 10.002702 31 C 11.427903 6.605208 13.342961 4.218883 11.114167 32 H 4.767410 4.222266 4.829972 5.677525 5.908426 33 H 3.238328 3.780401 6.088664 4.659223 3.880280 34 H 2.642109 4.405658 5.188148 5.935209 4.126549 35 H 6.315521 4.845924 5.702591 4.824533 6.493575 36 H 5.972937 5.788748 4.298261 6.343112 6.424873 37 H 6.863871 4.692830 5.911150 5.328995 7.509986 38 H 3.744699 5.590569 5.039422 5.597474 3.221879 39 H 4.669963 7.181935 3.363000 7.316023 4.215478 40 H 4.587555 8.504683 2.156378 9.959742 5.814104 41 H 5.637053 9.353787 2.136973 9.738590 5.275135 42 H 1.077121 6.821280 4.896479 8.235658 3.143537 43 H 7.508267 1.076315 9.769092 2.937805 8.439320 44 H 3.128007 8.504294 5.725369 8.730168 1.077061 45 H 9.026086 2.721244 11.281663 2.156330 9.546474 46 H 7.529009 4.025346 8.781935 2.139445 7.311542 47 H 10.843475 5.056782 13.118428 3.396921 11.000714 48 H 9.653716 5.881085 11.059664 3.398037 9.146322 26 27 28 29 30 26 C 0.000000 27 C 2.409328 0.000000 28 C 1.381125 2.782346 0.000000 29 C 2.783080 1.381963 2.421767 0.000000 30 C 2.404910 2.404246 1.399041 1.397794 0.000000 31 C 3.708781 3.708926 2.447017 2.446691 1.426708 32 H 6.797901 6.118798 8.059072 7.492940 8.366969 33 H 5.713567 4.995850 6.819439 6.228606 7.045656 34 H 6.933866 6.441625 8.168745 7.754316 8.535088 35 H 6.170725 4.581535 7.097109 5.761913 6.925819 36 H 7.647526 6.273784 8.689104 7.502411 8.629374 37 H 6.506149 5.471004 7.581730 6.710132 7.674186 38 H 6.900947 5.287562 7.764172 6.366422 7.534739 39 H 8.695760 6.916893 9.575846 7.987175 9.264570 40 H 11.126135 10.207949 12.355512 11.532180 12.545913 41 H 11.113508 9.381334 12.036641 10.450560 11.738905 42 H 9.200168 8.617989 10.358929 9.844128 10.656159 43 H 2.910319 4.306149 4.242530 5.304001 5.281039 44 H 9.838814 8.477114 10.614351 9.360594 10.398201 45 H 1.080660 3.394055 2.125718 3.863671 3.379068 46 H 3.383235 1.079620 3.861874 2.141126 3.387179 47 H 2.140235 3.862574 1.080241 3.399874 2.152118 48 H 3.863455 2.141679 3.400019 1.080388 2.150812 31 32 33 34 35 31 C 0.000000 32 H 9.763666 0.000000 33 H 8.363054 3.319596 0.000000 34 H 9.904366 2.561753 1.772634 0.000000 35 H 8.161407 3.051415 4.244832 4.685688 0.000000 36 H 9.898640 2.502540 4.719832 4.513185 1.770785 37 H 8.971988 2.478431 4.894485 4.821612 1.768295 38 H 8.706518 4.021946 2.545212 3.482166 3.453234 39 H 10.410313 4.277133 4.488099 4.651901 3.446499 40 H 13.898567 4.518085 6.118580 4.702054 6.458379 41 H 12.876006 5.765453 6.552077 6.204875 5.486205 42 H 11.956147 4.685860 3.630295 2.540340 6.707570 43 H 6.613964 5.156077 4.594525 5.164911 5.904417 44 H 11.422149 6.842654 4.767516 5.174534 7.102373 45 H 4.570626 6.832225 5.881559 6.911033 6.652309 46 H 4.584816 5.547180 4.543637 5.974669 3.700637 47 H 2.667635 8.936245 7.687525 8.987229 8.121817 48 H 2.667179 8.016163 6.739578 8.310453 5.962384 36 37 38 39 40 36 H 0.000000 37 H 1.767681 0.000000 38 H 3.934630 4.792075 0.000000 39 H 3.059329 4.606743 2.380900 0.000000 40 H 4.981158 6.185570 5.965424 4.938603 0.000000 41 H 4.435829 6.200855 4.705225 2.493518 4.286049 42 H 6.207534 6.989029 4.557147 5.339227 4.231917 43 H 6.831006 5.666898 6.564761 8.233079 9.343006 44 H 7.102036 8.264447 3.738750 4.571309 6.581186 45 H 7.978397 6.749503 7.397723 9.196689 11.165382 46 H 5.422112 4.827155 4.417856 5.909662 9.451718 47 H 9.681638 8.507506 8.777217 10.626664 13.256369 48 H 7.726448 7.093771 6.482875 7.967374 11.869102 41 42 43 44 45 41 H 0.000000 42 H 6.129927 0.000000 43 H 10.392512 7.466700 0.000000 44 H 5.469074 4.156261 9.290323 0.000000 45 H 11.553721 9.182367 2.249338 10.237749 0.000000 46 H 8.367258 8.087714 4.773716 7.752961 4.281866 47 H 13.083327 11.153501 4.691278 11.521240 2.448965 48 H 10.390786 10.292941 6.321694 9.398175 4.944024 46 47 48 46 H 0.000000 47 H 4.942112 0.000000 48 H 2.474159 4.291313 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899791 0.0620889 0.0603342 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6428294032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6030094541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000458 0.000656 0.001014 Rot= 1.000000 -0.000218 0.000005 -0.000007 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1297 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 809 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906357 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040453 -0.000007236 0.000015526 2 9 0.000055218 -0.000015095 -0.000029052 3 9 -0.000040523 -0.000006937 -0.000016093 4 8 0.000019880 0.000029579 0.000008470 5 7 -0.000041147 0.000017628 0.000012576 6 7 -0.000011973 0.000061303 -0.000051850 7 7 -0.000021964 -0.000028233 0.000013393 8 7 -0.000054274 0.000055104 0.000008693 9 7 0.000040222 0.000020392 -0.000008372 10 6 -0.000038642 -0.000004302 0.000016193 11 6 0.000000958 -0.000022031 -0.000011048 12 6 0.000009160 -0.000030210 -0.000016020 13 6 0.000026578 -0.000004131 0.000048996 14 6 0.000004352 0.000025925 0.000041931 15 6 -0.000011506 -0.000045392 -0.000007498 16 6 0.000037694 0.000017457 -0.000024933 17 6 -0.000009214 -0.000005061 -0.000012153 18 6 0.000060110 0.000016988 0.000002337 19 6 -0.000059657 -0.000009927 -0.000039354 20 6 0.000009708 0.000019147 -0.000017039 21 6 0.000031988 -0.000040865 -0.000015340 22 6 -0.000039730 -0.000023153 -0.000020734 23 6 0.000052828 -0.000006172 0.000075466 24 6 -0.000057091 0.000004054 -0.000031366 25 6 0.000042535 -0.000000097 -0.000012278 26 6 -0.000024747 0.000006249 0.000018897 27 6 0.000001649 -0.000047925 0.000084164 28 6 0.000051529 0.000012786 -0.000031069 29 6 0.000018602 0.000023328 -0.000051293 30 6 0.000002800 -0.000000983 0.000044684 31 6 -0.000047412 -0.000017168 -0.000001000 32 1 -0.000012105 0.000028907 0.000001202 33 1 -0.000000578 -0.000013484 -0.000010795 34 1 -0.000012440 0.000003125 0.000047377 35 1 -0.000000455 -0.000005256 -0.000007078 36 1 -0.000010894 0.000003057 -0.000011250 37 1 0.000001468 -0.000004260 0.000002492 38 1 0.000011214 0.000007710 -0.000003890 39 1 -0.000014367 -0.000005041 -0.000009814 40 1 0.000008180 -0.000001647 0.000001419 41 1 0.000008680 -0.000000787 0.000003167 42 1 0.000008128 -0.000008048 -0.000001396 43 1 -0.000015681 -0.000018915 0.000001495 44 1 -0.000007122 0.000002422 0.000010383 45 1 0.000009831 0.000013411 -0.000014118 46 1 -0.000005992 0.000005723 -0.000014098 47 1 -0.000011833 -0.000000214 -0.000004605 48 1 -0.000004416 -0.000001723 0.000014672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084164 RMS 0.000026469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116938 RMS 0.000021422 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.73D-06 DEPred=-1.53D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4146D-02 Trust test= 1.13D+00 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00402 0.00466 0.00608 0.00815 Eigenvalues --- 0.00967 0.01082 0.01326 0.01554 0.01714 Eigenvalues --- 0.01734 0.01765 0.01779 0.01851 0.02030 Eigenvalues --- 0.02114 0.02121 0.02181 0.02185 0.02202 Eigenvalues --- 0.02223 0.02226 0.02231 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02291 0.02314 0.02320 Eigenvalues --- 0.02332 0.02373 0.02450 0.02526 0.02570 Eigenvalues --- 0.02621 0.03152 0.03986 0.04726 0.04870 Eigenvalues --- 0.05496 0.05666 0.05690 0.05749 0.05939 Eigenvalues --- 0.06715 0.06931 0.07953 0.09261 0.12876 Eigenvalues --- 0.15462 0.15592 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16059 0.16489 0.16818 Eigenvalues --- 0.17839 0.18480 0.19006 0.22020 0.22363 Eigenvalues --- 0.22416 0.22809 0.23181 0.23574 0.23937 Eigenvalues --- 0.24162 0.24521 0.24753 0.24929 0.24989 Eigenvalues --- 0.24998 0.25086 0.25316 0.25479 0.26536 Eigenvalues --- 0.27415 0.28192 0.29134 0.29669 0.30460 Eigenvalues --- 0.31567 0.32578 0.33438 0.33868 0.34896 Eigenvalues --- 0.34955 0.34979 0.35087 0.35257 0.35810 Eigenvalues --- 0.35868 0.35933 0.35939 0.36020 0.36061 Eigenvalues --- 0.36143 0.36223 0.36337 0.36463 0.36491 Eigenvalues --- 0.36805 0.40543 0.41351 0.42152 0.42908 Eigenvalues --- 0.43466 0.44320 0.45954 0.46163 0.46906 Eigenvalues --- 0.47168 0.47356 0.47903 0.48047 0.48301 Eigenvalues --- 0.48639 0.49033 0.49502 0.51478 0.52498 Eigenvalues --- 0.53269 0.53710 0.55731 0.57732 0.60843 Eigenvalues --- 0.65109 0.66098 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.95492654D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28813 0.38164 -0.09175 -0.73871 -0.07408 RFO-DIIS coefs: 0.19123 -0.04947 0.03155 0.03110 0.03035 Iteration 1 RMS(Cart)= 0.00469788 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29432 0.00000 0.00069 -0.00031 0.00037 3.29469 R2 3.23241 -0.00004 0.00002 -0.00009 -0.00007 3.23234 R3 2.55490 -0.00001 0.00014 -0.00007 0.00008 2.55498 R4 2.53252 0.00004 -0.00030 0.00018 -0.00012 2.53240 R5 2.65771 0.00003 -0.00035 0.00024 -0.00011 2.65760 R6 1.83608 0.00000 -0.00010 0.00009 -0.00001 1.83607 R7 2.55157 -0.00002 -0.00025 0.00014 -0.00011 2.55145 R8 2.73077 0.00003 -0.00045 0.00037 -0.00008 2.73069 R9 2.53017 -0.00002 0.00028 -0.00020 0.00008 2.53025 R10 2.44760 0.00003 -0.00020 0.00010 -0.00009 2.44751 R11 2.59964 0.00003 0.00019 -0.00008 0.00011 2.59975 R12 2.49504 -0.00000 0.00002 -0.00000 0.00001 2.49505 R13 2.49636 0.00005 -0.00024 0.00021 -0.00003 2.49633 R14 2.55504 0.00002 0.00014 -0.00009 0.00005 2.55509 R15 2.19122 0.00004 0.00006 -0.00003 0.00004 2.19125 R16 2.93576 -0.00002 0.00044 -0.00024 0.00021 2.93597 R17 2.91677 -0.00002 -0.00025 0.00015 -0.00009 2.91668 R18 2.88469 -0.00006 0.00043 -0.00045 -0.00002 2.88468 R19 2.88392 -0.00004 0.00014 -0.00018 -0.00004 2.88387 R20 2.83495 -0.00002 0.00001 -0.00005 -0.00004 2.83491 R21 2.06066 -0.00000 -0.00002 0.00001 -0.00002 2.06064 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00001 2.05696 R23 2.05118 0.00004 -0.00017 0.00017 0.00000 2.05118 R24 2.62691 -0.00009 -0.00011 -0.00004 -0.00015 2.62676 R25 2.63085 0.00001 0.00038 -0.00025 0.00014 2.63098 R26 2.05410 -0.00000 0.00006 -0.00005 0.00001 2.05412 R27 2.05728 0.00001 -0.00017 0.00012 -0.00004 2.05724 R28 2.05685 0.00001 -0.00007 0.00006 -0.00001 2.05685 R29 2.60839 0.00003 -0.00015 0.00012 -0.00002 2.60837 R30 2.62329 -0.00001 -0.00015 0.00006 -0.00009 2.62320 R31 2.04020 -0.00000 -0.00006 0.00005 -0.00001 2.04019 R32 2.58618 0.00001 -0.00010 0.00006 -0.00004 2.58614 R33 2.77129 -0.00003 0.00015 -0.00015 -0.00000 2.77129 R34 2.61414 -0.00004 0.00019 -0.00016 0.00002 2.61416 R35 2.03881 -0.00000 0.00007 -0.00005 0.00001 2.03883 R36 2.61169 0.00003 0.00014 -0.00005 0.00010 2.61179 R37 2.04015 -0.00001 0.00008 -0.00007 0.00002 2.04017 R38 2.03546 -0.00001 -0.00007 0.00004 -0.00003 2.03544 R39 2.03394 -0.00001 0.00006 -0.00007 -0.00000 2.03394 R40 2.64374 0.00002 0.00009 -0.00004 0.00005 2.64379 R41 2.64332 -0.00005 0.00043 -0.00039 0.00004 2.64337 R42 2.03535 -0.00000 -0.00006 0.00004 -0.00001 2.03534 R43 2.60995 0.00003 -0.00012 0.00013 0.00001 2.60996 R44 2.04215 -0.00002 -0.00005 0.00001 -0.00005 2.04211 R45 2.61153 0.00003 -0.00022 0.00019 -0.00003 2.61151 R46 2.04019 0.00001 -0.00017 0.00013 -0.00004 2.04015 R47 2.64380 -0.00003 0.00027 -0.00024 0.00003 2.64383 R48 2.04136 -0.00001 0.00002 -0.00004 -0.00001 2.04134 R49 2.64145 0.00001 0.00010 -0.00007 0.00003 2.64147 R50 2.04164 -0.00002 0.00007 -0.00008 -0.00001 2.04163 R51 2.69609 -0.00000 -0.00024 0.00017 -0.00008 2.69601 A1 1.56031 -0.00001 -0.00015 0.00004 -0.00011 1.56020 A2 1.86435 0.00002 -0.00070 0.00073 0.00003 1.86437 A3 2.09313 -0.00003 -0.00031 0.00025 -0.00006 2.09308 A4 1.91281 -0.00000 0.00023 -0.00029 -0.00005 1.91276 A5 2.26824 0.00003 0.00023 -0.00001 0.00022 2.26847 A6 1.95345 -0.00003 0.00010 -0.00007 0.00003 1.95348 A7 1.79037 0.00002 -0.00041 0.00045 0.00004 1.79041 A8 1.79176 -0.00003 -0.00032 0.00024 -0.00008 1.79168 A9 1.87200 0.00001 -0.00009 0.00009 0.00000 1.87201 A10 1.89703 -0.00003 -0.00020 0.00034 0.00014 1.89717 A11 1.92921 0.00004 0.00048 -0.00021 0.00027 1.92948 A12 1.92136 0.00004 -0.00013 0.00017 0.00004 1.92139 A13 1.91227 -0.00005 -0.00022 -0.00006 -0.00029 1.91198 A14 1.93105 -0.00001 0.00015 -0.00031 -0.00016 1.93089 A15 1.93881 0.00001 0.00003 -0.00000 0.00002 1.93883 A16 1.94792 0.00002 -0.00028 0.00024 -0.00003 1.94788 A17 1.85425 -0.00002 -0.00029 0.00010 -0.00019 1.85407 A18 1.92356 -0.00002 -0.00024 0.00009 -0.00015 1.92342 A19 1.91282 0.00000 0.00026 -0.00015 0.00012 1.91294 A20 1.88424 0.00001 0.00054 -0.00030 0.00024 1.88448 A21 1.92853 -0.00004 -0.00046 0.00037 -0.00008 1.92845 A22 1.90173 0.00002 -0.00011 0.00011 0.00000 1.90173 A23 1.88101 0.00000 0.00034 -0.00026 0.00008 1.88110 A24 1.89124 -0.00001 0.00040 -0.00033 0.00007 1.89132 A25 1.95391 0.00004 -0.00007 0.00009 0.00001 1.95392 A26 1.90684 -0.00001 -0.00011 0.00002 -0.00009 1.90675 A27 2.13856 -0.00012 0.00016 -0.00025 -0.00009 2.13848 A28 2.11081 0.00011 -0.00001 0.00012 0.00011 2.11092 A29 2.03381 0.00001 -0.00016 0.00013 -0.00003 2.03379 A30 1.91689 0.00001 0.00016 -0.00010 0.00006 1.91696 A31 1.93001 -0.00000 -0.00004 0.00002 -0.00002 1.92999 A32 1.92172 -0.00001 -0.00014 0.00007 -0.00007 1.92165 A33 1.90170 -0.00001 0.00010 -0.00004 0.00006 1.90176 A34 1.89806 -0.00000 -0.00006 0.00001 -0.00004 1.89801 A35 1.89494 0.00000 -0.00003 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1.92591 0.00002 0.00004 0.00004 0.00007 1.92598 A55 2.14142 -0.00002 -0.00030 0.00008 -0.00023 2.14119 A56 2.21584 0.00000 0.00027 -0.00012 0.00015 2.21599 A57 1.92397 0.00003 0.00019 -0.00003 0.00016 1.92414 A58 2.10795 -0.00003 -0.00010 -0.00008 -0.00018 2.10777 A59 2.25126 0.00000 -0.00009 0.00011 0.00002 2.25127 A60 2.06723 0.00000 0.00007 -0.00003 0.00004 2.06727 A61 2.08325 -0.00001 0.00009 -0.00006 0.00003 2.08328 A62 2.13271 0.00001 -0.00016 0.00009 -0.00007 2.13264 A63 2.12402 0.00002 -0.00034 0.00033 -0.00002 2.12401 A64 2.08410 -0.00000 0.00023 -0.00018 0.00006 2.08415 A65 2.07507 -0.00002 0.00011 -0.00015 -0.00004 2.07502 A66 2.00371 0.00000 0.00046 -0.00044 0.00002 2.00372 A67 2.12309 0.00001 -0.00031 0.00031 -0.00000 2.12309 A68 2.15638 -0.00001 -0.00014 0.00013 -0.00002 2.15636 A69 2.10838 0.00001 -0.00008 0.00010 0.00002 2.10840 A70 2.09931 0.00001 0.00014 -0.00005 0.00009 2.09940 A71 2.07547 -0.00001 -0.00006 -0.00005 -0.00011 2.07536 A72 2.10874 0.00002 -0.00001 0.00005 0.00004 2.10878 A73 2.07345 -0.00000 0.00015 -0.00012 0.00003 2.07348 A74 2.10100 -0.00002 -0.00015 0.00007 -0.00008 2.10092 A75 2.09037 -0.00001 -0.00011 0.00009 -0.00003 2.09034 A76 2.09991 -0.00000 -0.00008 0.00008 -0.00001 2.09990 A77 2.09290 0.00001 0.00020 -0.00016 0.00003 2.09293 A78 2.08993 -0.00001 -0.00018 0.00015 -0.00003 2.08990 A79 2.10085 -0.00000 -0.00002 0.00001 -0.00001 2.10084 A80 2.09240 0.00001 0.00019 -0.00015 0.00004 2.09244 A81 2.09388 0.00000 0.00027 -0.00023 0.00003 2.09391 A82 2.09412 0.00000 -0.00021 0.00014 -0.00008 2.09405 A83 2.09519 -0.00000 -0.00005 0.00009 0.00004 2.09523 A84 3.14203 -0.00002 0.00103 -0.00070 0.00033 3.14237 A85 3.14210 -0.00001 -0.00026 0.00023 -0.00003 3.14208 D1 0.00570 -0.00000 -0.00013 0.00028 0.00015 0.00585 D2 -3.13068 -0.00000 -0.00050 0.00060 0.00010 -3.13059 D3 -0.00512 -0.00000 -0.00007 -0.00010 -0.00017 -0.00529 D4 3.13527 0.00001 0.00088 -0.00017 0.00071 3.13598 D5 -2.88985 -0.00002 0.00004 -0.00026 -0.00021 -2.89006 D6 -0.81298 0.00002 -0.00027 0.00018 -0.00009 -0.81307 D7 1.30950 0.00001 0.00010 -0.00011 -0.00002 1.30948 D8 3.02616 0.00002 0.00123 -0.00034 0.00089 3.02706 D9 0.01438 0.00001 0.00008 -0.00001 0.00007 0.01445 D10 -1.01133 0.00002 -0.00068 0.00048 -0.00021 -1.01154 D11 1.06469 -0.00001 -0.00053 0.00037 -0.00016 1.06452 D12 3.13191 -0.00001 -0.00053 0.00031 -0.00022 3.13169 D13 1.97048 0.00002 0.00072 0.00006 0.00078 1.97125 D14 -2.23669 -0.00001 0.00087 -0.00005 0.00082 -2.23587 D15 -0.16946 -0.00001 0.00087 -0.00011 0.00076 -0.16870 D16 -0.02077 -0.00001 0.00001 -0.00011 -0.00010 -0.02087 D17 3.12712 -0.00000 -0.00035 0.00015 -0.00020 3.12692 D18 -3.01547 -0.00001 -0.00123 0.00023 -0.00100 -3.01647 D19 0.13242 -0.00000 -0.00160 0.00049 -0.00110 0.13132 D20 -0.00454 0.00001 0.00028 -0.00037 -0.00008 -0.00463 D21 3.13163 0.00000 0.00068 -0.00071 -0.00003 3.13160 D22 0.00045 -0.00001 -0.00034 0.00029 -0.00005 0.00040 D23 -3.13739 -0.00001 -0.00030 -0.00007 -0.00037 -3.13776 D24 -0.00376 -0.00001 -0.00016 0.00014 -0.00002 -0.00378 D25 3.13246 -0.00000 0.00022 -0.00021 0.00001 3.13247 D26 0.01705 0.00001 -0.00011 0.00019 0.00008 0.01713 D27 -3.13118 -0.00000 0.00027 -0.00009 0.00019 -3.13099 D28 -0.00815 0.00000 0.00017 -0.00021 -0.00003 -0.00818 D29 3.13893 -0.00000 -0.00022 0.00015 -0.00006 3.13886 D30 -0.92423 -0.00002 -0.00108 0.00006 -0.00102 -0.92524 D31 1.23012 -0.00003 -0.00157 0.00036 -0.00121 1.22891 D32 -3.00336 -0.00002 -0.00124 0.00018 -0.00105 -3.00442 D33 -2.98535 -0.00001 -0.00072 -0.00049 -0.00121 -2.98656 D34 -0.83100 -0.00002 -0.00121 -0.00019 -0.00141 -0.83241 D35 1.21870 -0.00001 -0.00088 -0.00037 -0.00125 1.21745 D36 1.17045 0.00000 -0.00068 -0.00017 -0.00085 1.16960 D37 -2.95838 -0.00000 -0.00117 0.00012 -0.00105 -2.95944 D38 -0.90868 0.00001 -0.00084 -0.00005 -0.00089 -0.90958 D39 1.28824 -0.00001 0.00056 -0.00013 0.00043 1.28867 D40 -0.79413 0.00000 0.00072 -0.00029 0.00043 -0.79371 D41 -2.89821 -0.00001 0.00063 -0.00015 0.00048 -2.89772 D42 -2.94932 0.00001 0.00027 0.00027 0.00054 -2.94878 D43 1.25149 0.00002 0.00042 0.00011 0.00053 1.25203 D44 -0.85258 0.00001 0.00034 0.00025 0.00059 -0.85199 D45 -0.83312 -0.00003 -0.00000 0.00010 0.00010 -0.83302 D46 -2.91550 -0.00002 0.00015 -0.00006 0.00010 -2.91540 D47 1.26361 -0.00003 0.00007 0.00008 0.00015 1.26377 D48 -3.03866 -0.00001 0.00013 -0.00006 0.00007 -3.03859 D49 0.10252 -0.00000 0.00064 -0.00025 0.00039 0.10291 D50 1.18517 -0.00002 0.00009 -0.00001 0.00008 1.18526 D51 -1.95683 -0.00001 0.00059 -0.00020 0.00040 -1.95643 D52 -0.93639 -0.00003 0.00030 0.00002 0.00032 -0.93607 D53 2.20480 -0.00002 0.00081 -0.00017 0.00064 2.20543 D54 1.12600 0.00001 0.00018 -0.00015 0.00002 1.12602 D55 -0.97341 0.00001 -0.00002 -0.00005 -0.00007 -0.97349 D56 -3.06752 0.00001 0.00013 -0.00016 -0.00003 -3.06755 D57 -1.04224 -0.00000 0.00069 -0.00053 0.00016 -1.04208 D58 3.14154 -0.00000 0.00048 -0.00043 0.00006 -3.14159 D59 1.04743 -0.00000 0.00063 -0.00053 0.00010 1.04753 D60 -3.11351 -0.00001 0.00000 -0.00012 -0.00012 -3.11364 D61 1.07026 -0.00001 -0.00020 -0.00002 -0.00022 1.07004 D62 -1.02385 -0.00000 -0.00005 -0.00013 -0.00018 -1.02403 D63 1.84501 0.00000 -0.00179 0.00035 -0.00144 1.84357 D64 -1.29078 0.00001 -0.00221 0.00071 -0.00150 -1.29228 D65 -2.27520 0.00001 -0.00212 0.00058 -0.00154 -2.27674 D66 0.87220 0.00001 -0.00255 0.00095 -0.00160 0.87060 D67 -0.18652 0.00001 -0.00161 0.00027 -0.00134 -0.18786 D68 2.96088 0.00001 -0.00203 0.00064 -0.00140 2.95948 D69 0.00568 -0.00001 0.00054 -0.00032 0.00022 0.00591 D70 3.13859 0.00000 0.00031 -0.00004 0.00027 3.13886 D71 -3.13552 -0.00002 0.00005 -0.00013 -0.00008 -3.13560 D72 -0.00261 -0.00001 -0.00018 0.00014 -0.00003 -0.00265 D73 -3.14050 -0.00000 -0.00053 0.00027 -0.00026 -3.14076 D74 0.00749 -0.00000 -0.00084 0.00053 -0.00031 0.00718 D75 0.00071 0.00001 -0.00005 0.00009 0.00004 0.00075 D76 -3.13449 0.00001 -0.00036 0.00035 -0.00001 -3.13450 D77 3.13566 0.00001 0.00007 0.00002 0.00008 3.13574 D78 -0.00308 0.00001 -0.00001 0.00006 0.00005 -0.00302 D79 0.00263 -0.00000 0.00029 -0.00025 0.00004 0.00266 D80 -3.13611 -0.00000 0.00021 -0.00021 0.00001 -3.13610 D81 0.00101 -0.00001 0.00015 -0.00020 -0.00005 0.00096 D82 -3.14073 0.00000 0.00003 0.00004 0.00007 -3.14066 D83 3.13609 -0.00001 0.00046 -0.00046 -0.00000 3.13609 D84 -0.00565 0.00000 0.00035 -0.00023 0.00012 -0.00554 D85 0.00382 0.00000 0.00024 -0.00008 0.00016 0.00399 D86 -3.13643 -0.00001 -0.00081 -0.00000 -0.00081 -3.13724 D87 3.14134 0.00001 0.00020 0.00031 0.00051 -3.14134 D88 0.00108 -0.00000 -0.00084 0.00038 -0.00046 0.00062 D89 -3.04483 -0.00003 -0.00529 -0.00030 -0.00560 -3.05043 D90 0.09675 -0.00003 -0.00511 -0.00063 -0.00573 0.09102 D91 0.10099 -0.00003 -0.00525 -0.00070 -0.00596 0.09504 D92 -3.04061 -0.00004 -0.00507 -0.00103 -0.00609 -3.04670 D93 -3.14128 -0.00000 -0.00010 0.00002 -0.00008 -3.14136 D94 -0.00072 0.00000 -0.00018 0.00014 -0.00005 -0.00077 D95 -0.00257 0.00000 -0.00002 -0.00003 -0.00005 -0.00262 D96 3.13799 0.00001 -0.00011 0.00009 -0.00002 3.13797 D97 3.13954 0.00000 -0.00011 0.00020 0.00008 3.13962 D98 -0.00101 -0.00000 -0.00002 0.00008 0.00005 -0.00096 D99 -0.00191 -0.00000 0.00000 -0.00003 -0.00003 -0.00194 D100 3.14072 -0.00001 0.00009 -0.00015 -0.00006 3.14066 D101 -3.13811 -0.00001 -0.00001 -0.00030 -0.00031 -3.13842 D102 0.01055 -0.00001 -0.00049 -0.00020 -0.00070 0.00985 D103 0.00349 -0.00000 -0.00020 0.00002 -0.00018 0.00332 D104 -3.13104 -0.00000 -0.00068 0.00012 -0.00056 -3.13160 D105 3.13919 0.00001 0.00002 0.00025 0.00028 3.13946 D106 -0.00060 0.00000 0.00006 0.00018 0.00024 -0.00036 D107 -0.00241 0.00000 0.00021 -0.00006 0.00014 -0.00227 D108 3.14099 -0.00000 0.00024 -0.00014 0.00010 3.14109 D109 -0.00231 0.00000 0.00008 0.00001 0.00009 -0.00222 D110 -3.14017 0.00000 -0.00011 0.00004 -0.00007 -3.14024 D111 3.13231 0.00000 0.00055 -0.00008 0.00047 3.13278 D112 -0.00554 0.00000 0.00036 -0.00005 0.00031 -0.00524 D113 0.00017 0.00000 -0.00009 0.00007 -0.00002 0.00015 D114 -3.14043 -0.00000 -0.00013 -0.00001 -0.00015 -3.14058 D115 3.13993 0.00000 -0.00012 0.00014 0.00002 3.13995 D116 -0.00068 -0.00000 -0.00017 0.00006 -0.00011 -0.00079 D117 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00005 D118 -3.13982 0.00000 -0.00004 0.00004 0.00000 -3.13982 D119 3.13788 0.00000 0.00024 -0.00004 0.00020 3.13808 D120 -0.00195 0.00000 0.00015 0.00001 0.00016 -0.00179 D121 0.00105 -0.00000 -0.00004 -0.00003 -0.00007 0.00098 D122 3.14088 -0.00000 0.00004 -0.00008 -0.00004 3.14085 D123 -3.14152 0.00000 0.00000 0.00005 0.00006 -3.14147 D124 -0.00169 0.00000 0.00009 0.00000 0.00009 -0.00160 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.030648 0.000006 NO RMS Displacement 0.004698 0.000004 NO Predicted change in Energy=-6.951687D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746906 -1.557475 2.604718 2 9 0 -3.559901 -0.948796 1.731179 3 9 0 -6.921063 -0.960256 -1.516043 4 8 0 -0.781137 0.320846 -1.209254 5 7 0 -2.191282 1.986660 0.813176 6 7 0 1.565246 -1.042786 0.236707 7 7 0 -1.983165 2.728541 -0.295546 8 7 0 -3.807431 3.455018 0.806087 9 7 0 8.663416 0.763105 -1.749696 10 6 0 -1.503337 -0.181810 -0.112184 11 6 0 -0.862830 -1.542802 0.276752 12 6 0 -1.381387 0.815541 1.059408 13 6 0 -2.967702 -0.394976 -0.486903 14 6 0 -0.773390 -2.472408 -0.930209 15 6 0 0.493418 -1.359517 0.891166 16 6 0 -3.930061 -0.770780 0.443042 17 6 0 -3.404518 -0.218302 -1.797001 18 6 0 2.658594 -0.931974 1.064319 19 6 0 -5.260579 -0.967237 0.132687 20 6 0 -4.730764 -0.405249 -2.161758 21 6 0 -3.287516 2.423009 1.446157 22 6 0 2.399503 -1.174246 2.386076 23 6 0 -5.635458 -0.776893 -1.185230 24 6 0 3.955592 -0.573314 0.481410 25 6 0 -2.977452 3.596149 -0.251920 26 6 0 5.125093 -0.549549 1.248873 27 6 0 4.031522 -0.245771 -0.876389 28 6 0 6.336411 -0.205371 0.681622 29 6 0 5.238101 0.098991 -1.455259 30 6 0 6.399162 0.121544 -0.677253 31 6 0 7.648399 0.475630 -1.268362 32 1 0 -1.516768 -1.983197 1.030066 33 1 0 -0.339263 1.117894 1.145335 34 1 0 -1.706121 0.379554 1.998899 35 1 0 -0.099974 -2.050282 -1.671742 36 1 0 -1.754742 -2.609731 -1.381023 37 1 0 -0.392611 -3.445482 -0.625531 38 1 0 -1.025363 1.256704 -1.301661 39 1 0 -2.675520 0.067158 -2.540408 40 1 0 -5.973014 -1.254196 0.890392 41 1 0 -5.062347 -0.267295 -3.179884 42 1 0 -3.655276 1.970225 2.351640 43 1 0 3.074320 -1.148677 3.224180 44 1 0 -3.099268 4.354430 -1.007046 45 1 0 5.093957 -0.807549 2.297797 46 1 0 3.128257 -0.265028 -1.467385 47 1 0 7.234794 -0.190806 1.281288 48 1 0 5.288144 0.351573 -2.504508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436456 0.000000 3 F 8.725542 4.673542 0.000000 4 O 4.517674 4.240244 6.279652 0.000000 5 N 4.939986 3.366415 6.039901 2.975511 0.000000 6 N 2.557745 5.339421 8.665817 3.075030 4.860181 7 N 5.851047 4.485145 6.283285 2.841959 1.350172 8 N 7.007293 4.506734 5.880615 4.800322 2.183590 9 N 9.328298 12.824062 15.681216 9.470335 11.220065 10 C 3.786503 2.866306 5.650535 1.406342 2.455976 11 C 2.830352 3.121281 6.344734 2.384967 3.809152 12 C 3.542432 2.882722 6.361950 2.398301 1.445018 13 C 4.970697 2.361632 4.124043 2.411485 2.822272 14 C 3.955263 4.143552 6.357962 2.807167 4.993305 15 C 1.743474 4.159772 7.805677 2.976554 4.290757 16 C 5.212077 1.352037 3.580504 3.719872 3.280827 17 C 6.197002 3.606358 3.604930 2.741944 3.625855 18 C 2.533502 6.254172 9.921133 4.309343 5.665933 19 C 6.522974 2.334057 2.339993 4.850295 4.313833 20 C 7.351992 4.101381 2.349976 4.127231 4.584805 21 C 5.784728 3.394775 5.781330 4.213340 1.338953 22 C 1.710481 5.999518 10.106694 5.027740 5.791429 23 C 7.463751 3.583704 1.340089 4.976951 4.846978 24 C 3.971483 7.627945 11.065314 5.108275 6.666903 25 C 6.970729 4.992841 6.157183 4.058067 2.083974 26 C 4.692841 8.707533 12.366216 6.456278 7.755742 27 C 4.962597 8.057503 10.994487 4.857318 6.823611 28 C 6.063749 9.979541 13.459576 7.383211 8.805898 29 C 6.276792 9.415736 12.205366 6.028346 7.994049 30 C 6.748217 10.301898 13.390379 7.202738 8.916040 31 C 8.170978 11.689835 14.642143 8.431164 10.170316 32 H 2.790159 2.394982 6.060980 3.296107 4.032590 33 H 3.235299 3.871295 7.397413 2.524802 2.072452 34 H 3.183777 2.296234 6.430049 3.339354 2.055264 35 H 4.387274 4.976368 6.909388 2.510004 5.181243 36 H 4.821993 3.962715 5.424930 3.092845 5.111936 37 H 3.911212 4.671108 7.042020 3.831045 5.900276 38 H 5.130334 4.526172 6.302392 0.971605 2.522843 39 H 6.389424 4.478923 4.486596 2.329166 3.894290 40 H 6.941773 2.573579 2.603099 5.817633 4.981025 41 H 8.299012 5.180765 2.589090 4.749532 5.409977 42 H 5.646940 2.985759 5.849107 4.864267 2.123776 43 H 2.442889 6.803080 11.064036 6.056351 6.585579 44 H 7.923921 5.986174 6.565903 4.656654 3.121536 45 H 4.421928 8.673538 12.606720 6.934653 7.942695 46 H 4.891142 7.445120 10.073457 3.961470 6.210358 47 H 6.761061 10.830623 14.450100 8.409502 9.685628 48 H 7.097288 9.895448 12.319200 6.206029 8.344000 6 7 8 9 10 6 N 0.000000 7 N 5.205519 0.000000 8 N 7.029943 2.251513 0.000000 9 N 7.588877 10.923698 13.011550 0.000000 10 C 3.206121 2.955334 4.402112 10.341043 0.000000 11 C 2.479349 4.452757 5.824867 10.008649 1.553647 12 C 3.579507 2.420249 3.593981 10.430335 1.543440 13 C 4.635827 3.280593 4.147218 11.756645 1.526505 14 C 2.979049 5.377381 6.881461 10.009665 2.539454 15 C 1.295165 4.924832 6.456337 8.844690 2.526012 16 C 5.505902 4.071997 4.243137 12.874647 2.558153 17 C 5.432707 3.599791 4.520142 12.107866 2.540557 18 C 1.375728 6.065849 7.818048 6.844696 4.389598 19 C 6.827036 4.958185 4.703344 14.156803 3.846261 20 C 6.767484 4.566475 4.956038 13.451353 3.829748 21 C 6.084719 2.197319 1.321002 12.481728 3.520909 22 C 2.309340 6.452179 7.902688 7.752067 4.739029 23 C 7.344573 5.139927 5.021563 14.392637 4.310450 24 C 2.448272 6.839207 8.751995 5.378425 5.505047 25 C 6.511113 1.320324 1.352095 12.073909 4.057772 26 C 3.733667 7.978624 9.799113 4.820187 6.776710 27 C 2.820767 6.735011 8.830388 4.820263 5.587733 28 C 4.864486 8.875699 10.784780 3.502029 7.879869 29 C 4.201936 7.772139 9.909503 3.501503 6.879657 30 C 5.055465 8.786668 10.839137 2.586229 7.928482 31 C 6.447912 9.939266 12.017327 1.159561 9.247878 32 H 3.318524 4.916834 5.905209 10.904375 2.133053 33 H 3.020148 2.715278 4.195883 9.463366 2.150732 34 H 3.978720 3.295295 3.911111 11.032967 2.193837 35 H 2.725837 5.317657 7.084716 9.204250 2.809420 36 H 4.011819 5.452301 6.765957 10.956731 2.750993 37 H 3.217080 6.384145 7.831183 10.049257 3.485512 38 H 3.790183 2.023847 4.124935 9.711684 1.926820 39 H 5.189262 3.549890 4.894675 11.387758 2.707816 40 H 7.569502 5.760862 5.183971 15.008819 4.704591 41 H 7.496631 5.174534 5.596284 13.838487 4.699430 42 H 6.387882 3.221582 2.148604 13.039489 3.915677 43 H 3.348658 7.280072 8.625526 7.722198 5.746399 44 H 7.241172 2.096529 2.144268 12.321116 4.891344 45 H 4.093315 8.325564 9.981452 5.620514 7.051514 46 H 2.439639 6.038319 8.192142 5.636909 4.826506 47 H 5.827589 9.796926 11.638238 3.483930 8.848547 48 H 4.828920 7.962501 10.164688 3.483039 7.220244 11 12 13 14 15 11 C 0.000000 12 C 2.538353 0.000000 13 C 2.516180 2.524444 0.000000 14 C 1.526080 3.890867 3.054055 0.000000 15 C 1.500169 2.876470 3.848216 2.482083 0.000000 16 C 3.167266 3.064646 1.390022 3.840043 4.484929 17 C 3.537644 3.649789 1.392257 3.571436 4.870577 18 C 3.659754 4.401736 5.860875 4.257885 2.213766 19 C 4.437592 4.368665 2.443084 4.850789 5.817014 20 C 4.711823 4.804640 2.431797 4.631487 6.125606 21 C 4.793148 2.523262 3.432206 5.994418 5.376893 22 C 3.902294 4.473749 6.137439 4.769719 2.429453 23 C 5.049949 5.066691 2.783962 5.155533 6.497230 24 C 4.919246 5.544939 6.992956 5.287958 3.573887 25 C 5.582109 3.463926 3.998048 6.491945 6.157290 26 C 6.147096 6.650839 8.278293 6.575552 4.715551 27 C 5.192947 5.845791 7.011640 5.296034 4.108876 28 C 7.333601 7.794190 9.379121 7.634574 5.959574 29 C 6.551084 7.117206 8.277495 6.559404 5.490444 30 C 7.511105 8.002161 9.383026 7.631387 6.287392 31 C 8.882706 9.331190 10.680367 8.929266 7.695784 32 H 1.090443 2.802165 2.632272 2.152816 2.109293 33 H 2.847430 1.088496 3.444076 4.169726 2.625933 34 H 2.715213 1.085440 2.893215 4.193250 3.014865 35 H 2.153164 4.161026 3.516781 1.086991 2.719884 36 H 2.163807 4.222273 2.678781 1.088643 3.432215 37 H 2.157640 4.687538 3.994484 1.088437 2.727025 38 H 3.217924 2.428172 2.676669 3.756027 3.736281 39 H 3.716746 3.897887 2.125046 3.558122 4.883981 40 H 5.154981 5.039386 3.415713 5.642227 6.467290 41 H 5.586697 5.717831 3.414087 5.321533 6.973731 42 H 4.944116 2.858974 3.758225 6.229992 5.516505 43 H 4.933946 5.328952 7.130655 5.815160 3.485465 44 H 6.436392 4.443544 4.779615 7.212582 7.011405 45 H 6.333130 6.789559 8.539035 6.900546 4.842338 46 H 4.539107 5.281023 6.175674 4.514856 3.701762 47 H 8.270943 8.677589 10.356597 8.615534 6.853045 48 H 7.011315 7.576240 8.531533 6.869896 6.119463 16 17 18 19 20 16 C 0.000000 17 C 2.366267 0.000000 18 C 6.619844 6.742240 0.000000 19 C 1.380288 2.780209 7.973862 0.000000 20 C 2.749495 1.388137 8.080076 2.420953 0.000000 21 C 3.408722 4.184290 6.837977 4.136658 4.806149 22 C 6.633366 7.217938 1.368527 7.987332 8.492047 23 C 2.357899 2.379785 8.595104 1.383355 1.382099 24 C 7.888218 7.712874 1.466501 9.231175 9.081155 25 C 4.523329 4.137596 7.348565 5.117136 4.767890 26 C 9.093630 9.063186 2.502784 10.453828 10.430300 27 C 8.087232 7.492861 2.474298 9.374533 8.857497 28 C 10.284797 10.051340 3.768388 11.634945 11.428347 29 C 9.402937 8.655191 3.750336 10.671489 10.006581 30 C 10.428046 9.873271 4.258500 11.738441 11.240842 31 C 11.770437 11.087289 5.685148 13.064705 12.442580 32 H 2.763790 3.830244 4.305797 3.981656 4.796607 33 H 4.117539 4.454048 3.632584 5.439905 5.704569 34 H 2.947858 4.201290 4.652341 4.234473 5.203408 35 H 4.558399 3.780456 4.043061 5.573221 4.938670 36 H 3.382450 2.934916 5.317151 4.156922 3.784970 37 H 4.561736 4.567123 4.299205 5.514862 5.515667 38 H 3.948663 2.842777 4.894866 4.994028 4.151126 39 H 3.343200 1.079621 6.514989 3.859785 2.142562 40 H 2.146502 3.859057 8.639371 1.078900 3.402869 41 H 3.828990 2.159435 8.835609 3.391510 1.079610 42 H 3.351322 4.697207 7.067172 4.016146 5.212516 43 H 7.545786 8.249437 2.210156 8.891613 9.512117 44 H 5.390802 4.650494 8.086384 5.855800 5.162334 45 H 9.212728 9.451913 2.732754 10.579679 10.796973 46 H 7.329759 6.541253 2.659873 8.568891 7.890883 47 H 11.211289 11.075720 4.640907 12.572051 12.452917 48 H 9.742844 8.740005 4.615036 10.953064 10.053296 21 22 23 24 25 21 C 0.000000 22 C 6.794547 0.000000 23 C 4.761974 8.801859 0.000000 24 C 7.897551 2.531854 9.736908 0.000000 25 C 2.087071 7.656849 5.201880 8.123380 0.000000 26 C 8.924518 3.018662 11.034763 1.399034 9.224448 27 C 8.129263 3.764204 9.686484 1.398810 8.017233 28 C 10.005642 4.398082 12.130021 2.417388 10.103025 29 C 9.300829 4.943139 10.912120 2.418162 9.009631 30 C 10.180243 5.201954 12.078796 2.792196 10.008731 31 C 11.434822 6.605143 13.343035 4.218864 11.121130 32 H 4.766900 4.222599 4.829733 5.677633 5.908147 33 H 3.238212 3.780765 6.088631 4.663342 3.879963 34 H 2.642355 4.406852 5.188038 5.938495 4.126615 35 H 6.316015 4.845691 5.700859 4.823393 6.494456 36 H 5.972505 5.788731 4.296230 6.342205 6.425173 37 H 6.863785 4.692994 5.909491 5.327432 7.510364 38 H 3.745411 5.589153 5.040044 5.598055 3.222672 39 H 4.670896 7.181029 3.363059 7.315274 4.216885 40 H 4.587222 8.505440 2.156378 9.960326 5.814130 41 H 5.638086 9.353164 2.137005 9.737656 5.276927 42 H 1.077107 6.822700 4.896655 8.239701 3.143501 43 H 7.509412 1.076313 9.769409 2.937766 8.439230 44 H 3.127944 8.503883 5.726647 8.733226 1.077054 45 H 9.022798 2.720725 11.280637 2.156386 9.541555 46 H 7.541645 4.025782 8.783184 2.139468 7.325690 47 H 10.843349 5.056456 13.117568 3.396952 10.999170 48 H 9.666465 5.881342 11.060696 3.398061 9.160868 26 27 28 29 30 26 C 0.000000 27 C 2.409340 0.000000 28 C 1.381131 2.782363 0.000000 29 C 2.783110 1.381950 2.421814 0.000000 30 C 2.404907 2.404225 1.399054 1.397807 0.000000 31 C 3.708711 3.708890 2.446940 2.446697 1.426668 32 H 6.798348 6.118557 8.059435 7.492703 8.367008 33 H 5.714042 5.005068 6.821340 6.237647 7.051306 34 H 6.934786 6.448167 8.170659 7.760936 8.539553 35 H 6.171185 4.578002 7.097117 5.758583 6.924205 36 H 7.648061 6.270870 8.689200 7.499502 8.627938 37 H 6.507294 5.465713 7.581998 6.704972 7.671670 38 H 6.898977 5.292483 7.763169 6.371411 7.536714 39 H 8.694167 6.917462 9.574478 7.987737 9.264133 40 H 11.126231 10.209269 12.355790 11.533529 12.546749 41 H 11.112042 9.381098 12.035229 10.450250 11.737996 42 H 9.201100 8.626568 10.361274 9.853231 10.662249 43 H 2.909718 4.306523 4.242129 5.304316 5.281024 44 H 9.837597 8.486878 10.614869 9.371307 10.404147 45 H 1.080636 3.394086 2.125636 3.863679 3.379008 46 H 3.383247 1.079598 3.861870 2.141051 3.387118 47 H 2.140230 3.862583 1.080233 3.399920 2.152144 48 H 3.863480 2.141656 3.400070 1.080383 2.150846 31 32 33 34 35 31 C 0.000000 32 H 9.763652 0.000000 33 H 8.369061 3.319122 0.000000 34 H 9.909151 2.560681 1.772573 0.000000 35 H 8.159671 3.051487 4.246236 4.685874 0.000000 36 H 9.897030 2.502504 4.720302 4.512434 1.770807 37 H 8.969180 2.478509 4.895223 4.821187 1.768269 38 H 8.708923 4.021864 2.545150 3.482315 3.453905 39 H 10.410007 4.277259 4.488523 4.652164 3.445514 40 H 13.899475 4.517641 6.118084 4.701521 6.456847 41 H 12.875128 5.765339 6.552388 6.205035 5.484403 42 H 11.962914 4.685011 3.630094 2.540447 6.707627 43 H 6.613887 5.156418 4.594725 5.166181 5.904159 44 H 11.429162 6.842489 4.767132 5.174573 7.103374 45 H 4.570472 6.833079 5.878382 6.909386 6.654213 46 H 4.584743 5.546677 4.556585 5.983462 3.694641 47 H 2.667569 8.936756 7.687491 8.987782 8.122614 48 H 2.667256 8.015684 6.751023 8.318725 5.957703 36 37 38 39 40 36 H 0.000000 37 H 1.767667 0.000000 38 H 3.935430 4.792502 0.000000 39 H 3.059042 4.606198 2.381707 0.000000 40 H 4.979018 6.183903 5.965648 4.938606 0.000000 41 H 4.434316 6.199357 4.706116 2.493538 4.286074 42 H 6.206513 6.988449 4.557649 5.339824 4.231317 43 H 6.830989 5.667027 6.563269 8.232216 9.344087 44 H 7.102616 8.264997 3.739491 4.572906 6.581441 45 H 7.980367 6.753293 7.393464 9.194461 11.165041 46 H 5.417450 4.818767 4.426702 5.911476 9.453608 47 H 9.682503 8.509182 8.774799 10.624793 13.256311 48 H 7.722291 7.086547 6.490491 7.968821 11.870868 41 42 43 44 45 41 H 0.000000 42 H 6.130587 0.000000 43 H 10.392027 7.468357 0.000000 44 H 5.471311 4.156242 9.289815 0.000000 45 H 11.551942 9.179761 2.247996 10.232153 0.000000 46 H 8.367715 8.099237 4.774361 7.767457 4.281927 47 H 13.081574 11.153893 4.690617 11.519049 2.448845 48 H 10.390947 10.304706 6.322154 9.413498 4.944027 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.474052 4.291372 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899668 0.0620564 0.0603337 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5378742651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4980555905 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000033 -0.000207 -0.000116 Rot= 1.000000 -0.000034 -0.000010 0.000024 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40560987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3583 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2393 760. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906422 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015743 0.000012501 -0.000064888 2 9 0.000013017 -0.000024807 -0.000031869 3 9 -0.000081288 -0.000010102 -0.000027404 4 8 -0.000001171 0.000039161 -0.000015132 5 7 -0.000083793 0.000079724 0.000037908 6 7 0.000039094 0.000058861 -0.000034875 7 7 -0.000010125 0.000010704 -0.000014237 8 7 -0.000033490 0.000026273 -0.000020859 9 7 0.000010191 0.000006369 0.000020671 10 6 -0.000049074 -0.000085506 0.000054722 11 6 -0.000004050 0.000034686 -0.000027691 12 6 0.000024553 -0.000050560 -0.000005289 13 6 0.000034239 0.000013643 -0.000055660 14 6 0.000005279 0.000019886 0.000046185 15 6 -0.000029346 -0.000056344 0.000060638 16 6 0.000037495 0.000005449 0.000024292 17 6 0.000040426 0.000002095 0.000053487 18 6 0.000033516 0.000033111 -0.000011573 19 6 -0.000091408 -0.000012219 -0.000050932 20 6 -0.000038004 0.000004259 -0.000016739 21 6 0.000077849 -0.000089997 0.000015521 22 6 -0.000020996 -0.000043909 0.000008548 23 6 0.000132699 0.000006797 0.000083610 24 6 -0.000047777 -0.000002769 -0.000043858 25 6 0.000040493 -0.000002165 -0.000015209 26 6 -0.000019450 0.000012761 -0.000004747 27 6 -0.000003476 -0.000044331 0.000108240 28 6 0.000016024 0.000010177 -0.000047397 29 6 0.000039028 0.000019376 -0.000034206 30 6 -0.000000499 -0.000009800 0.000069237 31 6 -0.000002628 0.000008453 -0.000059975 32 1 0.000003863 0.000012498 0.000007932 33 1 0.000004385 -0.000005615 -0.000015027 34 1 -0.000007776 0.000012020 0.000035538 35 1 -0.000006379 -0.000001729 -0.000003617 36 1 -0.000017900 -0.000002087 -0.000019800 37 1 0.000003222 -0.000008568 -0.000001539 38 1 0.000004947 0.000005649 -0.000004742 39 1 -0.000010007 -0.000003856 -0.000017730 40 1 0.000013321 -0.000001612 -0.000000403 41 1 0.000009589 0.000001520 0.000008047 42 1 -0.000005562 0.000009239 0.000012957 43 1 -0.000013480 -0.000010663 -0.000000976 44 1 -0.000007488 0.000005762 0.000006314 45 1 0.000006414 0.000007966 -0.000000649 46 1 -0.000011663 0.000006085 -0.000015701 47 1 -0.000007335 0.000000575 -0.000004598 48 1 -0.000001223 0.000001038 0.000013474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132699 RMS 0.000034910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086125 RMS 0.000018821 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.55D-07 DEPred=-6.95D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00140 0.00389 0.00478 0.00563 0.00773 Eigenvalues --- 0.00972 0.01088 0.01329 0.01565 0.01734 Eigenvalues --- 0.01739 0.01766 0.01795 0.01846 0.02035 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02216 Eigenvalues --- 0.02223 0.02225 0.02230 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02391 0.02456 0.02527 0.02578 Eigenvalues --- 0.02650 0.03242 0.04042 0.04853 0.04933 Eigenvalues --- 0.05530 0.05676 0.05745 0.05830 0.06167 Eigenvalues --- 0.06735 0.07150 0.07955 0.09262 0.12895 Eigenvalues --- 0.15438 0.15761 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16047 0.16077 0.16515 0.16804 Eigenvalues --- 0.17934 0.18765 0.19291 0.22021 0.22390 Eigenvalues --- 0.22414 0.22730 0.23296 0.23568 0.24161 Eigenvalues --- 0.24311 0.24595 0.24695 0.24961 0.24994 Eigenvalues --- 0.25028 0.25210 0.25561 0.25796 0.26643 Eigenvalues --- 0.27924 0.28231 0.29204 0.30071 0.30326 Eigenvalues --- 0.31874 0.32567 0.33159 0.34226 0.34917 Eigenvalues --- 0.34972 0.35017 0.35091 0.35301 0.35832 Eigenvalues --- 0.35913 0.35930 0.35938 0.36026 0.36076 Eigenvalues --- 0.36148 0.36277 0.36347 0.36471 0.36548 Eigenvalues --- 0.36842 0.40609 0.41569 0.42159 0.42894 Eigenvalues --- 0.43482 0.44820 0.45968 0.46081 0.46949 Eigenvalues --- 0.47357 0.47595 0.48000 0.48146 0.48365 Eigenvalues --- 0.48815 0.49231 0.49744 0.51945 0.52877 Eigenvalues --- 0.53441 0.53916 0.55769 0.58015 0.61480 Eigenvalues --- 0.65506 0.67241 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.24019142D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65882 -0.32400 -0.27577 0.30802 -0.38212 RFO-DIIS coefs: -0.07835 0.12510 0.02485 -0.04217 -0.01440 Iteration 1 RMS(Cart)= 0.00566278 RMS(Int)= 0.00001109 Iteration 2 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29469 -0.00006 0.00038 -0.00027 0.00011 3.29479 R2 3.23234 -0.00003 -0.00020 0.00006 -0.00014 3.23220 R3 2.55498 -0.00002 -0.00002 -0.00000 -0.00002 2.55496 R4 2.53240 0.00009 -0.00002 0.00007 0.00005 2.53245 R5 2.65760 0.00004 -0.00017 0.00014 -0.00003 2.65757 R6 1.83607 0.00000 -0.00005 0.00005 0.00000 1.83607 R7 2.55145 0.00003 -0.00025 0.00020 -0.00005 2.55140 R8 2.73069 0.00005 -0.00009 0.00015 0.00006 2.73075 R9 2.53025 -0.00006 0.00010 -0.00013 -0.00003 2.53022 R10 2.44751 0.00006 0.00000 0.00001 0.00002 2.44752 R11 2.59975 0.00001 0.00018 -0.00007 0.00011 2.59986 R12 2.49505 -0.00002 0.00003 -0.00005 -0.00002 2.49503 R13 2.49633 0.00006 -0.00000 0.00006 0.00006 2.49639 R14 2.55509 0.00002 0.00012 -0.00006 0.00006 2.55515 R15 2.19125 0.00000 0.00009 -0.00006 0.00003 2.19128 R16 2.93597 -0.00005 0.00011 -0.00007 0.00004 2.93601 R17 2.91668 0.00001 -0.00014 0.00007 -0.00007 2.91661 R18 2.88468 -0.00005 0.00015 -0.00019 -0.00004 2.88464 R19 2.88387 -0.00003 -0.00004 -0.00002 -0.00006 2.88382 R20 2.83491 -0.00001 -0.00006 0.00002 -0.00004 2.83487 R21 2.06064 -0.00000 -0.00011 0.00004 -0.00007 2.06057 R22 2.05696 0.00000 -0.00003 0.00003 -0.00000 2.05696 R23 2.05118 0.00003 -0.00006 0.00009 0.00003 2.05122 R24 2.62676 -0.00001 -0.00008 0.00004 -0.00004 2.62672 R25 2.63098 -0.00004 0.00024 -0.00019 0.00005 2.63103 R26 2.05412 -0.00000 0.00007 -0.00006 0.00000 2.05412 R27 2.05724 0.00002 -0.00011 0.00010 -0.00001 2.05723 R28 2.05685 0.00001 -0.00003 0.00004 0.00001 2.05685 R29 2.60837 0.00004 -0.00005 0.00008 0.00004 2.60840 R30 2.62320 0.00001 -0.00009 0.00006 -0.00003 2.62317 R31 2.04019 0.00000 -0.00003 0.00003 -0.00000 2.04018 R32 2.58614 0.00002 -0.00004 0.00003 -0.00000 2.58614 R33 2.77129 -0.00003 0.00003 -0.00004 -0.00002 2.77127 R34 2.61416 -0.00006 0.00004 -0.00009 -0.00005 2.61412 R35 2.03883 -0.00001 0.00003 -0.00004 -0.00000 2.03882 R36 2.61179 -0.00000 0.00010 -0.00006 0.00004 2.61183 R37 2.04017 -0.00001 0.00003 -0.00003 -0.00000 2.04016 R38 2.03544 0.00000 -0.00007 0.00007 -0.00001 2.03543 R39 2.03394 -0.00001 0.00002 -0.00003 -0.00001 2.03393 R40 2.64379 0.00000 0.00013 -0.00006 0.00007 2.64386 R41 2.64337 -0.00007 0.00017 -0.00019 -0.00002 2.64334 R42 2.03534 0.00000 -0.00005 0.00005 -0.00000 2.03533 R43 2.60996 0.00003 -0.00001 0.00002 0.00002 2.60998 R44 2.04211 -0.00000 -0.00010 0.00006 -0.00004 2.04207 R45 2.61151 0.00004 -0.00007 0.00009 0.00002 2.61153 R46 2.04015 0.00002 -0.00010 0.00008 -0.00002 2.04012 R47 2.64383 -0.00004 0.00012 -0.00012 -0.00001 2.64382 R48 2.04134 -0.00001 -0.00002 0.00000 -0.00002 2.04132 R49 2.64147 -0.00001 0.00009 -0.00008 0.00000 2.64148 R50 2.04163 -0.00001 -0.00001 -0.00002 -0.00003 2.04160 R51 2.69601 0.00002 -0.00019 0.00015 -0.00004 2.69597 A1 1.56020 0.00002 -0.00012 0.00010 -0.00002 1.56018 A2 1.86437 0.00002 -0.00047 0.00047 0.00001 1.86438 A3 2.09308 -0.00003 -0.00015 0.00010 -0.00005 2.09302 A4 1.91276 0.00002 0.00010 -0.00004 0.00005 1.91281 A5 2.26847 0.00001 0.00020 -0.00010 0.00010 2.26857 A6 1.95348 -0.00002 -0.00009 0.00009 -0.00001 1.95347 A7 1.79041 0.00001 -0.00028 0.00028 0.00000 1.79041 A8 1.79168 0.00000 -0.00048 0.00045 -0.00003 1.79165 A9 1.87201 0.00003 -0.00036 0.00024 -0.00012 1.87189 A10 1.89717 -0.00003 -0.00010 0.00001 -0.00009 1.89708 A11 1.92948 -0.00001 0.00039 -0.00022 0.00017 1.92965 A12 1.92139 0.00001 0.00022 -0.00002 0.00019 1.92159 A13 1.91198 -0.00003 -0.00009 0.00011 0.00003 1.91201 A14 1.93089 0.00004 -0.00007 -0.00011 -0.00017 1.93072 A15 1.93883 0.00000 0.00001 0.00004 0.00005 1.93888 A16 1.94788 0.00001 -0.00010 0.00012 0.00001 1.94790 A17 1.85407 -0.00000 -0.00022 0.00015 -0.00006 1.85400 A18 1.92342 0.00000 -0.00024 0.00022 -0.00003 1.92339 A19 1.91294 -0.00000 0.00014 -0.00015 -0.00001 1.91293 A20 1.88448 -0.00001 0.00044 -0.00040 0.00004 1.88452 A21 1.92845 -0.00002 -0.00031 0.00016 -0.00016 1.92829 A22 1.90173 0.00000 -0.00015 0.00008 -0.00007 1.90166 A23 1.88110 -0.00000 0.00017 -0.00017 -0.00001 1.88109 A24 1.89132 -0.00002 0.00034 -0.00023 0.00011 1.89143 A25 1.95392 0.00004 0.00009 0.00005 0.00014 1.95407 A26 1.90675 -0.00000 -0.00014 0.00011 -0.00003 1.90672 A27 2.13848 -0.00003 -0.00010 -0.00001 -0.00012 2.13836 A28 2.11092 0.00002 0.00018 -0.00005 0.00013 2.11105 A29 2.03379 0.00000 -0.00007 0.00006 -0.00001 2.03378 A30 1.91696 0.00001 0.00034 -0.00019 0.00015 1.91710 A31 1.92999 0.00001 -0.00009 0.00009 0.00000 1.92999 A32 1.92165 -0.00000 -0.00014 0.00008 -0.00006 1.92159 A33 1.90176 -0.00001 0.00001 -0.00002 -0.00002 1.90174 A34 1.89801 -0.00000 -0.00010 0.00003 -0.00006 1.89795 A35 1.89495 -0.00000 -0.00002 0.00001 -0.00001 1.89494 A36 1.98677 0.00001 0.00005 -0.00006 -0.00001 1.98676 A37 2.11777 -0.00004 0.00013 -0.00016 -0.00003 2.11774 A38 2.17863 0.00004 -0.00017 0.00022 0.00005 2.17868 A39 2.07538 -0.00002 -0.00003 -0.00000 -0.00004 2.07535 A40 2.04810 0.00001 -0.00006 0.00005 -0.00001 2.04810 A41 2.15967 0.00001 0.00009 -0.00005 0.00004 2.15971 A42 2.12931 -0.00001 0.00002 -0.00004 -0.00002 2.12929 A43 2.05969 0.00002 0.00007 0.00004 0.00011 2.05980 A44 2.09417 -0.00002 -0.00009 -0.00000 -0.00009 2.09408 A45 2.00017 -0.00001 -0.00004 -0.00003 -0.00007 2.00010 A46 2.07540 -0.00001 0.00031 -0.00019 0.00012 2.07552 A47 2.20761 0.00002 -0.00027 0.00022 -0.00005 2.20756 A48 2.04412 -0.00002 -0.00001 -0.00003 -0.00004 2.04408 A49 2.11352 0.00000 0.00001 -0.00001 -0.00000 2.11352 A50 2.12554 0.00002 0.00001 0.00004 0.00005 2.12558 A51 2.06684 0.00000 -0.00001 0.00002 0.00001 2.06685 A52 2.12237 -0.00001 -0.00005 0.00000 -0.00004 2.12233 A53 2.09397 0.00001 0.00006 -0.00003 0.00003 2.09401 A54 1.92598 -0.00002 0.00021 -0.00023 -0.00002 1.92596 A55 2.14119 0.00002 -0.00027 0.00027 -0.00001 2.14118 A56 2.21599 -0.00000 0.00006 -0.00003 0.00003 2.21602 A57 1.92414 0.00001 0.00020 -0.00010 0.00010 1.92424 A58 2.10777 -0.00002 -0.00027 0.00007 -0.00020 2.10757 A59 2.25127 0.00001 0.00007 0.00003 0.00010 2.25137 A60 2.06727 -0.00000 0.00001 0.00000 0.00001 2.06729 A61 2.08328 -0.00002 -0.00001 -0.00003 -0.00004 2.08324 A62 2.13264 0.00002 -0.00001 0.00003 0.00002 2.13266 A63 2.12401 0.00002 -0.00022 0.00023 0.00001 2.12402 A64 2.08415 -0.00000 0.00024 -0.00014 0.00010 2.08426 A65 2.07502 -0.00002 -0.00002 -0.00008 -0.00011 2.07491 A66 2.00372 -0.00001 0.00045 -0.00045 0.00000 2.00373 A67 2.12309 0.00001 -0.00025 0.00026 0.00001 2.12310 A68 2.15636 -0.00000 -0.00020 0.00019 -0.00001 2.15635 A69 2.10840 0.00001 0.00001 0.00004 0.00005 2.10845 A70 2.09940 0.00000 0.00015 -0.00003 0.00011 2.09951 A71 2.07536 -0.00001 -0.00015 -0.00001 -0.00016 2.07520 A72 2.10878 0.00002 0.00010 0.00000 0.00011 2.10889 A73 2.07348 -0.00000 0.00018 -0.00011 0.00008 2.07356 A74 2.10092 -0.00002 -0.00029 0.00010 -0.00018 2.10074 A75 2.09034 0.00001 -0.00012 0.00011 -0.00001 2.09034 A76 2.09990 -0.00001 -0.00009 0.00004 -0.00005 2.09985 A77 2.09293 -0.00000 0.00021 -0.00015 0.00006 2.09299 A78 2.08990 0.00000 -0.00018 0.00013 -0.00005 2.08985 A79 2.10084 -0.00000 -0.00004 0.00001 -0.00002 2.10082 A80 2.09244 -0.00000 0.00022 -0.00014 0.00007 2.09251 A81 2.09391 -0.00002 0.00021 -0.00020 0.00001 2.09392 A82 2.09405 0.00002 -0.00014 0.00012 -0.00002 2.09403 A83 2.09523 -0.00001 -0.00007 0.00007 0.00001 2.09523 A84 3.14237 -0.00005 0.00039 -0.00044 -0.00004 3.14233 A85 3.14208 -0.00001 -0.00014 0.00015 0.00001 3.14208 D1 0.00585 -0.00001 -0.00001 -0.00020 -0.00021 0.00564 D2 -3.13059 -0.00000 -0.00037 0.00023 -0.00014 -3.13072 D3 -0.00529 0.00001 -0.00017 0.00035 0.00017 -0.00511 D4 3.13598 0.00001 0.00093 -0.00002 0.00091 3.13688 D5 -2.89006 -0.00001 -0.00055 0.00037 -0.00018 -2.89024 D6 -0.81307 -0.00000 -0.00055 0.00048 -0.00007 -0.81314 D7 1.30948 0.00001 -0.00045 0.00022 -0.00023 1.30925 D8 3.02706 0.00000 0.00106 -0.00044 0.00062 3.02767 D9 0.01445 0.00000 0.00001 -0.00015 -0.00014 0.01431 D10 -1.01154 0.00002 0.00006 0.00047 0.00052 -1.01102 D11 1.06452 -0.00001 0.00019 0.00033 0.00052 1.06504 D12 3.13169 -0.00001 0.00003 0.00041 0.00044 3.13213 D13 1.97125 0.00002 0.00134 0.00011 0.00145 1.97270 D14 -2.23587 -0.00001 0.00147 -0.00002 0.00145 -2.23442 D15 -0.16870 -0.00001 0.00131 0.00006 0.00137 -0.16733 D16 -0.02087 0.00000 0.00003 0.00022 0.00025 -0.02062 D17 3.12692 0.00000 -0.00005 0.00023 0.00018 3.12710 D18 -3.01647 0.00001 -0.00113 0.00053 -0.00060 -3.01707 D19 0.13132 0.00001 -0.00121 0.00054 -0.00066 0.13065 D20 -0.00463 0.00001 0.00019 -0.00001 0.00017 -0.00445 D21 3.13160 0.00000 0.00056 -0.00046 0.00010 3.13170 D22 0.00040 -0.00000 -0.00033 0.00030 -0.00004 0.00037 D23 -3.13776 -0.00001 -0.00063 -0.00011 -0.00074 -3.13850 D24 -0.00378 -0.00000 -0.00004 0.00004 -0.00000 -0.00379 D25 3.13247 0.00000 0.00016 -0.00002 0.00014 3.13261 D26 0.01713 -0.00001 -0.00005 -0.00018 -0.00023 0.01689 D27 -3.13099 -0.00001 0.00003 -0.00019 -0.00016 -3.13115 D28 -0.00818 0.00001 0.00006 0.00008 0.00015 -0.00804 D29 3.13886 0.00000 -0.00015 0.00015 0.00000 3.13887 D30 -0.92524 -0.00001 -0.00125 -0.00005 -0.00130 -0.92655 D31 1.22891 -0.00000 -0.00163 0.00034 -0.00129 1.22762 D32 -3.00442 -0.00001 -0.00129 0.00002 -0.00128 -3.00569 D33 -2.98656 0.00001 -0.00104 -0.00019 -0.00123 -2.98779 D34 -0.83241 0.00002 -0.00142 0.00020 -0.00122 -0.83363 D35 1.21745 0.00001 -0.00108 -0.00012 -0.00121 1.21625 D36 1.16960 -0.00002 -0.00104 -0.00011 -0.00115 1.16844 D37 -2.95944 -0.00001 -0.00142 0.00028 -0.00114 -2.96058 D38 -0.90958 -0.00002 -0.00108 -0.00005 -0.00113 -0.91071 D39 1.28867 -0.00002 -0.00003 -0.00019 -0.00023 1.28844 D40 -0.79371 -0.00001 0.00013 -0.00025 -0.00012 -0.79382 D41 -2.89772 -0.00001 0.00002 -0.00027 -0.00024 -2.89797 D42 -2.94878 -0.00001 -0.00040 0.00009 -0.00031 -2.94910 D43 1.25203 0.00001 -0.00024 0.00004 -0.00020 1.25182 D44 -0.85199 0.00000 -0.00035 0.00002 -0.00033 -0.85232 D45 -0.83302 -0.00001 -0.00041 0.00014 -0.00027 -0.83329 D46 -2.91540 0.00000 -0.00025 0.00009 -0.00016 -2.91556 D47 1.26377 -0.00001 -0.00036 0.00007 -0.00029 1.26348 D48 -3.03859 -0.00001 -0.00128 0.00012 -0.00115 -3.03975 D49 0.10291 -0.00000 -0.00107 -0.00014 -0.00121 0.10170 D50 1.18526 -0.00002 -0.00102 -0.00011 -0.00112 1.18413 D51 -1.95643 -0.00001 -0.00081 -0.00037 -0.00118 -1.95761 D52 -0.93607 -0.00004 -0.00119 -0.00008 -0.00127 -0.93733 D53 2.20543 -0.00003 -0.00098 -0.00034 -0.00133 2.20411 D54 1.12602 0.00001 -0.00030 0.00008 -0.00021 1.12581 D55 -0.97349 0.00001 -0.00047 0.00018 -0.00029 -0.97378 D56 -3.06755 0.00001 -0.00029 0.00005 -0.00024 -3.06779 D57 -1.04208 -0.00001 0.00000 -0.00025 -0.00025 -1.04233 D58 -3.14159 -0.00001 -0.00017 -0.00016 -0.00032 3.14127 D59 1.04753 -0.00001 0.00001 -0.00028 -0.00027 1.04726 D60 -3.11364 -0.00000 -0.00047 0.00020 -0.00027 -3.11391 D61 1.07004 0.00000 -0.00064 0.00029 -0.00035 1.06969 D62 -1.02403 0.00000 -0.00046 0.00017 -0.00030 -1.02432 D63 1.84357 0.00000 -0.00206 0.00000 -0.00205 1.84152 D64 -1.29228 0.00001 -0.00246 0.00048 -0.00198 -1.29425 D65 -2.27674 0.00001 -0.00229 0.00029 -0.00200 -2.27874 D66 0.87060 0.00002 -0.00269 0.00077 -0.00192 0.86867 D67 -0.18786 0.00001 -0.00200 -0.00000 -0.00201 -0.18986 D68 2.95948 0.00001 -0.00240 0.00047 -0.00193 2.95755 D69 0.00591 -0.00002 0.00021 -0.00035 -0.00014 0.00577 D70 3.13886 0.00000 0.00012 -0.00016 -0.00004 3.13882 D71 -3.13560 -0.00002 0.00001 -0.00010 -0.00008 -3.13568 D72 -0.00265 -0.00001 -0.00007 0.00009 0.00002 -0.00263 D73 -3.14076 0.00000 -0.00013 0.00023 0.00010 -3.14065 D74 0.00718 0.00000 -0.00020 0.00037 0.00017 0.00736 D75 0.00075 0.00001 0.00006 -0.00001 0.00005 0.00080 D76 -3.13450 0.00001 -0.00000 0.00012 0.00012 -3.13438 D77 3.13574 0.00002 -0.00001 0.00006 0.00005 3.13579 D78 -0.00302 0.00001 -0.00008 0.00011 0.00003 -0.00299 D79 0.00266 -0.00000 0.00007 -0.00013 -0.00005 0.00261 D80 -3.13610 -0.00000 0.00001 -0.00008 -0.00007 -3.13617 D81 0.00096 -0.00001 -0.00005 -0.00002 -0.00007 0.00089 D82 -3.14066 -0.00000 0.00011 -0.00006 0.00005 -3.14061 D83 3.13609 -0.00000 0.00002 -0.00016 -0.00015 3.13594 D84 -0.00554 -0.00000 0.00018 -0.00020 -0.00002 -0.00556 D85 0.00399 -0.00001 0.00032 -0.00044 -0.00012 0.00387 D86 -3.13724 -0.00000 -0.00089 -0.00003 -0.00093 -3.13817 D87 -3.14134 0.00000 0.00065 -0.00000 0.00065 -3.14069 D88 0.00062 0.00000 -0.00057 0.00040 -0.00016 0.00046 D89 -3.05043 -0.00002 -0.00660 -0.00011 -0.00671 -3.05714 D90 0.09102 -0.00002 -0.00680 -0.00010 -0.00690 0.08412 D91 0.09504 -0.00003 -0.00694 -0.00056 -0.00750 0.08753 D92 -3.04670 -0.00003 -0.00714 -0.00056 -0.00769 -3.05439 D93 -3.14136 0.00000 -0.00011 0.00012 0.00001 -3.14135 D94 -0.00077 0.00000 -0.00006 0.00009 0.00003 -0.00074 D95 -0.00262 0.00000 -0.00005 0.00007 0.00002 -0.00259 D96 3.13797 0.00001 0.00001 0.00003 0.00004 3.13801 D97 3.13962 0.00000 0.00010 -0.00005 0.00005 3.13967 D98 -0.00096 -0.00000 0.00005 -0.00001 0.00003 -0.00093 D99 -0.00194 -0.00000 -0.00006 -0.00001 -0.00007 -0.00201 D100 3.14066 -0.00000 -0.00011 0.00002 -0.00009 3.14057 D101 -3.13842 -0.00001 -0.00041 -0.00008 -0.00050 -3.13892 D102 0.00985 -0.00001 -0.00092 -0.00001 -0.00094 0.00892 D103 0.00332 -0.00000 -0.00022 -0.00009 -0.00031 0.00301 D104 -3.13160 -0.00000 -0.00073 -0.00002 -0.00075 -3.13234 D105 3.13946 0.00000 0.00039 0.00006 0.00044 3.13991 D106 -0.00036 0.00000 0.00033 0.00003 0.00036 -0.00001 D107 -0.00227 0.00000 0.00020 0.00006 0.00026 -0.00201 D108 3.14109 0.00000 0.00014 0.00003 0.00017 3.14126 D109 -0.00222 0.00000 0.00009 0.00006 0.00014 -0.00208 D110 -3.14024 0.00000 -0.00009 0.00003 -0.00006 -3.14030 D111 3.13278 0.00000 0.00059 -0.00001 0.00058 3.13335 D112 -0.00524 0.00000 0.00041 -0.00004 0.00037 -0.00486 D113 0.00015 0.00000 -0.00005 -0.00000 -0.00005 0.00011 D114 -3.14058 -0.00000 -0.00020 0.00001 -0.00018 -3.14077 D115 3.13995 0.00000 0.00001 0.00003 0.00004 3.13999 D116 -0.00079 0.00000 -0.00014 0.00004 -0.00009 -0.00088 D117 0.00005 0.00000 0.00007 0.00001 0.00007 0.00013 D118 -3.13982 0.00000 0.00004 -0.00003 0.00001 -3.13981 D119 3.13808 0.00000 0.00024 0.00003 0.00028 3.13836 D120 -0.00179 0.00000 0.00022 -0.00001 0.00021 -0.00158 D121 0.00098 -0.00000 -0.00009 -0.00003 -0.00012 0.00086 D122 3.14085 -0.00000 -0.00006 0.00001 -0.00006 3.14079 D123 -3.14147 -0.00000 0.00006 -0.00005 0.00001 -3.14145 D124 -0.00160 0.00000 0.00008 -0.00001 0.00008 -0.00152 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.037000 0.000006 NO RMS Displacement 0.005663 0.000004 NO Predicted change in Energy=-5.242173D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747398 -1.554099 2.604482 2 9 0 -3.560173 -0.954595 1.729198 3 9 0 -6.919898 -0.961770 -1.519541 4 8 0 -0.781110 0.324740 -1.206613 5 7 0 -2.194727 1.986368 0.816260 6 7 0 1.565895 -1.041428 0.236038 7 7 0 -1.986375 2.729366 -0.291636 8 7 0 -3.811334 3.454219 0.809955 9 7 0 8.666370 0.754799 -1.751749 10 6 0 -1.503844 -0.180210 -0.110972 11 6 0 -0.862255 -1.541153 0.276442 12 6 0 -1.384016 0.815677 1.062032 13 6 0 -2.967695 -0.394247 -0.487111 14 6 0 -0.772431 -2.469521 -0.931403 15 6 0 0.493996 -1.357537 0.890700 16 6 0 -3.930009 -0.773633 0.441390 17 6 0 -3.404134 -0.214738 -1.796976 18 6 0 2.659289 -0.930229 1.063634 19 6 0 -5.260163 -0.970976 0.129946 20 6 0 -4.729980 -0.402342 -2.162788 21 6 0 -3.291233 2.421837 1.449338 22 6 0 2.400030 -1.171528 2.385534 23 6 0 -5.634658 -0.777660 -1.187622 24 6 0 3.956617 -0.573110 0.480536 25 6 0 -2.980932 3.596624 -0.247590 26 6 0 5.124687 -0.541443 1.249954 27 6 0 4.034556 -0.255370 -0.879463 28 6 0 6.336478 -0.199438 0.682378 29 6 0 5.241593 0.087187 -1.458715 30 6 0 6.401185 0.117435 -0.678779 31 6 0 7.650906 0.469214 -1.270195 32 1 0 -1.515718 -1.982709 1.029436 33 1 0 -0.342292 1.118960 1.149507 34 1 0 -1.709384 0.378312 2.000681 35 1 0 -0.099693 -2.046218 -1.672881 36 1 0 -1.753835 -2.607360 -1.381938 37 1 0 -0.390641 -3.442515 -0.627725 38 1 0 -1.026274 1.260455 -1.297986 39 1 0 -2.675213 0.073432 -2.539412 40 1 0 -5.972549 -1.260831 0.886592 41 1 0 -5.061232 -0.262217 -3.180724 42 1 0 -3.659074 1.968157 2.354333 43 1 0 3.074853 -1.146288 3.223635 44 1 0 -3.102741 4.355520 -1.002096 45 1 0 5.092123 -0.791109 2.300829 46 1 0 3.132503 -0.280506 -1.472066 47 1 0 7.233650 -0.178700 1.283652 48 1 0 5.293081 0.331994 -2.509722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436292 0.000000 3 F 8.726159 4.673555 0.000000 4 O 4.515619 4.240151 6.279949 0.000000 5 N 4.938496 3.368555 6.039431 2.975120 0.000000 6 N 2.557792 5.339816 8.665857 3.075074 4.862765 7 N 5.848853 4.486890 6.282666 2.841140 1.350145 8 N 7.006112 4.510624 5.881384 4.800255 2.183585 9 N 9.328337 12.826822 15.682228 9.472961 11.228306 10 C 3.785413 2.866075 5.650535 1.406324 2.455838 11 C 2.830356 3.119825 6.344784 2.384867 3.809237 12 C 3.540892 2.883510 6.361590 2.398179 1.445051 13 C 4.970424 2.361578 4.124064 2.411593 2.821982 14 C 3.956054 4.140689 6.356931 2.807794 4.993215 15 C 1.743530 4.159535 7.805878 2.975680 4.291442 16 C 5.212124 1.352027 3.580514 3.719934 3.281667 17 C 6.196929 3.606334 3.604945 2.742229 3.624436 18 C 2.533526 6.255020 9.921422 4.308748 5.668263 19 C 6.523353 2.334061 2.340003 4.850483 4.314372 20 C 7.352216 4.101341 2.349993 4.127529 4.583467 21 C 5.783853 3.398668 5.781890 4.213385 1.338935 22 C 1.710407 6.000154 10.107159 5.026130 5.791953 23 C 7.464151 3.583662 1.340115 4.977206 4.846496 24 C 3.971469 7.629339 11.065710 5.108684 6.671032 25 C 6.968838 4.995679 6.157294 4.057606 2.083943 26 C 4.692641 8.707879 12.366035 6.454721 7.755755 27 C 4.962860 8.060641 10.995852 4.861501 6.834093 28 C 6.063614 9.980471 13.459610 7.382622 8.807788 29 C 6.277036 9.419086 12.206796 6.032656 8.005077 30 C 6.748270 10.304186 13.391147 7.204647 8.922878 31 C 8.171007 11.692386 14.643026 8.433493 10.177993 32 H 2.790370 2.393007 6.061746 3.296040 4.032377 33 H 3.232587 3.871748 7.397173 2.524807 2.072430 34 H 3.183483 2.296903 6.429404 3.339356 2.055299 35 H 4.388117 4.974003 6.907586 2.510612 5.181384 36 H 4.822558 3.958997 5.423570 3.094210 5.111633 37 H 3.912596 4.668058 7.041352 3.831420 5.900219 38 H 5.128049 4.526691 6.302553 0.971606 2.522353 39 H 6.389269 4.478954 4.486550 2.329622 3.892393 40 H 6.942250 2.573583 2.603149 5.817782 4.982087 41 H 8.299261 5.180724 2.589120 4.749851 5.408222 42 H 5.646756 2.990494 5.850158 4.864549 2.123750 43 H 2.442685 6.803944 11.064666 6.054706 6.586157 44 H 7.921778 5.988868 6.565974 4.656071 3.121505 45 H 4.421651 8.672700 12.606071 6.931243 7.938294 46 H 4.891728 7.449456 10.075572 3.969024 6.225314 47 H 6.760753 10.830842 14.449707 8.407809 9.685054 48 H 7.097582 9.899690 12.321166 6.212402 8.358611 6 7 8 9 10 6 N 0.000000 7 N 5.207297 0.000000 8 N 7.032412 2.251531 0.000000 9 N 7.589102 10.932145 13.020841 0.000000 10 C 3.207087 2.954845 4.402464 10.344063 0.000000 11 C 2.479369 4.452380 5.825413 10.008978 1.553670 12 C 3.582329 2.420219 3.594067 10.437017 1.543401 13 C 4.636294 3.279963 4.147867 11.758872 1.526483 14 C 2.978278 5.376931 6.881711 10.008006 2.539491 15 C 1.295174 4.924727 6.457196 8.844896 2.526027 16 C 5.506255 4.072597 4.245546 12.876907 2.558033 17 C 5.433023 3.597754 4.519197 12.109463 2.540650 18 C 1.375788 6.067255 7.820275 6.844758 4.390206 19 C 6.827245 4.958624 4.705726 14.158650 3.846203 20 C 6.767632 4.564666 4.955217 13.452513 3.829784 21 C 6.087528 2.197321 1.321033 12.490405 3.521360 22 C 2.309338 6.451726 7.903229 7.752088 4.738722 23 C 7.344682 5.139260 5.022312 14.393960 4.310423 24 C 2.448398 6.842642 8.756081 5.378496 5.506440 25 C 6.512991 1.320311 1.352128 12.082967 4.057700 26 C 3.734034 7.977587 9.798540 4.820164 6.776432 27 C 2.820730 6.745798 8.841560 4.820272 5.591968 28 C 4.864836 8.876738 10.786268 3.501990 7.880382 29 C 4.201989 7.783746 9.921656 3.501524 6.883955 30 C 5.055678 8.793362 10.846475 2.586225 7.930983 31 C 6.448111 9.947012 12.025816 1.159577 9.250676 32 H 3.318407 4.916340 5.905778 10.904304 2.132996 33 H 3.023719 2.715384 4.195591 9.471319 2.150780 34 H 3.982095 3.295284 3.911167 11.039871 2.193917 35 H 2.725391 5.317293 7.084883 9.203030 2.809481 36 H 4.011308 5.451924 6.766124 10.955434 2.751164 37 H 3.215484 6.383685 7.831539 10.045412 3.485525 38 H 3.790941 2.022926 4.124630 9.716426 1.926809 39 H 5.189704 3.546967 4.892723 11.389301 2.708092 40 H 7.569643 5.761899 5.187332 15.010715 4.704488 41 H 7.496682 5.172151 5.594609 13.839196 4.699480 42 H 6.391016 3.221571 2.148643 13.047939 3.916405 43 H 3.348685 7.279688 8.626129 7.722282 5.746075 44 H 7.242664 2.096522 2.144289 12.330416 4.891158 45 H 4.093936 8.319841 9.975824 5.620361 7.049593 46 H 2.439442 6.054391 8.208085 5.636822 4.833048 47 H 5.827971 9.795266 11.636760 3.483930 8.848095 48 H 4.828809 7.978582 10.181303 3.483154 7.225963 11 12 13 14 15 11 C 0.000000 12 C 2.538510 0.000000 13 C 2.516204 2.524242 0.000000 14 C 1.526050 3.891060 3.053414 0.000000 15 C 1.500148 2.877351 3.848324 2.482017 0.000000 16 C 3.166609 3.064830 1.389999 3.838085 4.484936 17 C 3.538303 3.649185 1.392282 3.571991 4.870833 18 C 3.659805 4.404147 5.861317 4.257499 2.213818 19 C 4.437133 4.368686 2.443110 4.848900 5.817089 20 C 4.712328 4.804010 2.431791 4.631601 6.125857 21 C 4.793840 2.523337 3.432906 5.994804 5.378076 22 C 3.902229 4.474332 6.137485 4.769839 2.429422 23 C 5.049974 5.066322 2.783957 5.154541 6.497391 24 C 4.919378 5.548804 6.993884 5.287139 3.573975 25 C 5.582128 3.463945 3.998074 6.491779 6.157479 26 C 6.147408 6.651339 8.278025 6.576611 4.715758 27 C 5.193083 5.854697 7.014609 5.292664 4.108992 28 C 7.333944 7.796193 9.379408 7.635061 5.959797 29 C 6.551277 7.126259 8.280592 6.556166 5.490597 30 C 7.511386 8.007954 9.384800 7.630003 6.287582 31 C 8.882994 9.337513 10.682391 8.927685 7.695963 32 H 1.090406 2.801673 2.632748 2.152754 2.109274 33 H 2.847596 1.088496 3.443989 4.170420 2.626670 34 H 2.715690 1.085457 2.892975 4.193466 3.016640 35 H 2.153243 4.161692 3.515749 1.086992 2.720054 36 H 2.163778 4.222195 2.678066 1.088638 3.432154 37 H 2.157572 4.687672 3.994110 1.088440 2.726780 38 H 3.217877 2.428063 2.676690 3.756534 3.735700 39 H 3.717894 3.897244 2.125137 3.559899 4.884386 40 H 5.154219 5.039573 3.415725 5.639793 6.467270 41 H 5.587404 5.717057 3.414071 5.322165 6.974007 42 H 4.945208 2.859046 3.759357 6.230711 5.518193 43 H 4.933831 5.329480 7.130750 5.815229 3.485403 44 H 6.436240 4.443549 4.779512 7.212249 7.011293 45 H 6.333666 6.786514 8.537610 6.903434 4.842734 46 H 4.539229 5.293601 6.180250 4.509170 3.701942 47 H 8.271302 8.677677 10.356134 8.616941 6.853248 48 H 7.011387 7.587820 8.535736 6.865130 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366261 0.000000 18 C 6.620466 6.742411 0.000000 19 C 1.380307 2.780246 7.974406 0.000000 20 C 2.749464 1.388122 8.080208 2.420965 0.000000 21 C 3.411016 4.183638 6.840601 4.138679 4.805564 22 C 6.633809 7.217836 1.368525 7.987894 8.492110 23 C 2.357864 2.379797 8.595406 1.383331 1.382120 24 C 7.889272 7.713374 1.466491 9.232022 9.081481 25 C 4.524886 4.135961 7.350088 5.118632 4.766433 26 C 9.093691 9.062632 2.502810 10.453900 10.429795 27 C 8.089966 7.495171 2.474353 9.376716 8.859211 28 C 10.285356 10.051216 3.768439 11.635400 11.428151 29 C 9.405834 8.657608 3.750423 10.673820 10.008378 30 C 10.429879 9.874461 4.258566 11.739919 11.241677 31 C 11.772502 11.088697 5.685195 13.066378 12.443580 32 H 2.763416 3.831506 4.305759 3.981652 4.797847 33 H 4.117652 4.453694 3.635387 5.439926 5.704163 34 H 2.947803 4.200724 4.655711 4.234177 5.202682 35 H 4.556417 3.780086 4.043009 5.571066 4.937803 36 H 3.379765 2.936049 5.316883 4.154261 3.785403 37 H 4.559941 4.568023 4.298179 5.513149 5.516243 38 H 3.949003 2.842429 4.894867 4.994405 4.150930 39 H 3.343234 1.079619 6.515074 3.859822 2.142492 40 H 2.146517 3.859094 8.639981 1.078899 3.402896 41 H 3.828958 2.159395 8.835568 3.391526 1.079609 42 H 3.354128 4.697169 7.070238 4.018691 5.212532 43 H 7.546381 8.249339 2.210199 8.892364 9.512226 44 H 5.392239 4.648648 8.087483 5.857264 5.160656 45 H 9.211770 9.450428 2.732890 10.578984 10.795774 46 H 7.333728 6.545037 2.660046 8.572049 7.893706 47 H 11.211184 11.074927 4.640903 12.571957 12.452165 48 H 9.746634 8.743481 4.615077 10.956118 10.055912 21 22 23 24 25 21 C 0.000000 22 C 6.795529 0.000000 23 C 4.762561 8.802204 0.000000 24 C 7.901874 2.531814 9.737410 0.000000 25 C 2.087097 7.656590 5.201949 8.126895 0.000000 26 C 8.924600 3.018328 11.034541 1.399069 9.223193 27 C 8.139898 3.764469 9.688212 1.398797 8.028337 28 C 10.007604 4.397877 12.130101 2.417460 10.103913 29 C 9.312168 4.943389 10.913950 2.418233 9.021801 30 C 10.187351 5.201988 12.079803 2.792272 10.015728 31 C 11.442858 6.605156 13.344202 4.218919 11.129348 32 H 4.767473 4.222570 4.830441 5.677561 5.908181 33 H 3.237845 3.780797 6.088389 4.668108 3.879835 34 H 2.642389 4.408787 5.187420 5.943031 4.126632 35 H 6.316462 4.846073 5.699172 4.822955 6.494202 36 H 5.972649 5.788786 4.294922 6.341627 6.425101 37 H 6.864273 4.693075 5.908863 5.325445 7.510232 38 H 3.745215 5.587703 5.040168 5.599491 3.222065 39 H 4.669541 7.180746 3.363036 7.315686 4.214117 40 H 4.590010 8.506168 2.156383 9.961234 5.816443 41 H 5.636889 9.353101 2.137043 9.737714 5.274616 42 H 1.077103 6.824320 4.897743 8.244265 3.143531 43 H 7.510440 1.076307 9.769886 2.937794 8.439026 44 H 3.127968 8.503223 5.726653 8.736368 1.077051 45 H 9.018244 2.720158 11.279775 2.156470 9.535243 46 H 7.556563 4.026352 8.785852 2.139494 7.342041 47 H 10.842666 5.056059 13.117138 3.396985 10.997066 48 H 9.681531 5.881654 11.063217 3.398087 9.177927 26 27 28 29 30 26 C 0.000000 27 C 2.409282 0.000000 28 C 1.381140 2.782323 0.000000 29 C 2.783115 1.381961 2.421818 0.000000 30 C 2.404907 2.404203 1.399050 1.397809 0.000000 31 C 3.708687 3.708865 2.446908 2.446686 1.426648 32 H 6.798592 6.118262 8.059620 7.492437 8.366956 33 H 5.714445 5.016204 6.823661 6.248772 7.058340 34 H 6.936431 6.456751 8.173593 7.769702 8.545695 35 H 6.172638 4.574785 7.098037 5.755573 6.923225 36 H 7.649113 6.268158 8.689801 7.496832 8.626893 37 H 6.508513 5.459270 7.582087 6.698612 7.668426 38 H 6.897330 5.299518 7.762941 6.378758 7.540363 39 H 8.693435 6.919866 9.574182 7.990239 9.265252 40 H 11.126464 10.211369 12.356392 11.535797 12.548279 41 H 11.111337 9.382388 12.034753 10.451584 11.738436 42 H 9.201750 8.636751 10.363637 9.864039 10.669291 43 H 2.909136 4.306992 4.241782 5.304774 5.281128 44 H 9.835779 8.498021 10.615270 9.383767 10.411077 45 H 1.080616 3.394072 2.125530 3.863666 3.378928 46 H 3.383234 1.079587 3.861820 2.140943 3.387026 47 H 2.140197 3.862532 1.080222 3.399936 2.152169 48 H 3.863472 2.141641 3.400088 1.080369 2.150880 31 32 33 34 35 31 C 0.000000 32 H 9.763566 0.000000 33 H 8.376655 3.318387 0.000000 34 H 9.915742 2.560321 1.772569 0.000000 35 H 8.158513 3.051504 4.247715 4.686631 0.000000 36 H 9.895804 2.502321 4.720818 4.512020 1.770795 37 H 8.965538 2.478510 4.895707 4.821444 1.768232 38 H 8.713225 4.021761 2.545206 3.482244 3.454445 39 H 10.411354 4.278881 4.488182 4.651690 3.446317 40 H 13.901199 4.517174 6.118197 4.701336 6.454315 41 H 12.875697 5.766819 6.551866 6.204202 5.483897 42 H 11.970785 4.686008 3.629572 2.540466 6.708417 43 H 6.613972 5.156302 4.594588 5.168071 5.904531 44 H 11.437491 6.842435 4.767054 5.174582 7.102852 45 H 4.570339 6.833734 5.874246 6.907832 6.657374 46 H 4.584626 5.546256 4.572237 5.994822 3.688517 47 H 2.667590 8.937030 7.687445 8.989008 8.124446 48 H 2.667320 8.015187 6.765109 8.329490 5.952999 36 37 38 39 40 36 H 0.000000 37 H 1.767659 0.000000 38 H 3.936545 4.792829 0.000000 39 H 3.061916 4.608221 2.381000 0.000000 40 H 4.975633 6.181473 5.966146 4.938642 0.000000 41 H 4.435561 6.200525 4.705754 2.493397 4.286115 42 H 6.206852 6.989327 4.557622 5.339167 4.234713 43 H 6.830978 5.667035 6.561762 8.231871 9.345073 44 H 7.102501 8.264684 3.738809 4.569726 6.583794 45 H 7.983024 6.757743 7.388855 9.192762 11.164573 46 H 5.412824 4.808716 4.438502 5.915579 9.456547 47 H 9.683937 8.510914 8.772820 10.623792 13.256409 48 H 7.718207 7.077677 6.501123 7.972543 11.873772 41 42 43 44 45 41 H 0.000000 42 H 6.130046 0.000000 43 H 10.391981 7.470023 0.000000 44 H 5.468602 4.156276 9.289208 0.000000 45 H 11.550661 9.176049 2.246576 10.225112 0.000000 46 H 8.370014 8.113159 4.775197 7.784079 4.282004 47 H 13.080587 11.153780 4.689920 11.516284 2.448638 48 H 10.393032 10.318777 6.322756 9.431412 4.944001 46 47 48 46 H 0.000000 47 H 4.942039 0.000000 48 H 2.473860 4.291423 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900107 0.0620153 0.0603243 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3798678784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3400510006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000079 -0.000443 -0.000194 Rot= 1.000000 -0.000033 -0.000010 0.000025 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1456 485. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1268 575. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906480 A.U. after 8 cycles NFock= 8 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 -0.000007120 -0.000010059 -0.000086762 2 9 -0.000006923 -0.000009457 -0.000015764 3 9 -0.000064722 -0.000008424 -0.000021741 4 8 -0.000013742 0.000017060 -0.000038312 5 7 -0.000046696 0.000076791 0.000071439 6 7 0.000052486 0.000028809 -0.000003631 7 7 -0.000017496 0.000026434 -0.000009231 8 7 0.000008867 0.000019658 -0.000022500 9 7 -0.000021904 -0.000002921 0.000033705 10 6 -0.000022514 -0.000106546 0.000042622 11 6 -0.000009434 0.000067162 -0.000027134 12 6 0.000014329 -0.000040178 0.000011357 13 6 0.000025969 0.000009971 -0.000083640 14 6 0.000006121 0.000008004 0.000034373 15 6 -0.000011328 -0.000025774 0.000069397 16 6 0.000023657 0.000001187 0.000036890 17 6 0.000050883 0.000002471 0.000067308 18 6 0.000002080 0.000023185 -0.000022601 19 6 -0.000070651 -0.000009803 -0.000040552 20 6 -0.000046553 -0.000006474 -0.000006957 21 6 0.000056512 -0.000083508 -0.000017016 22 6 -0.000005004 -0.000028092 0.000025400 23 6 0.000113395 0.000012547 0.000051821 24 6 -0.000021520 -0.000005611 -0.000039893 25 6 -0.000003039 -0.000001599 -0.000005454 26 6 -0.000012393 0.000015864 -0.000024450 27 6 -0.000008589 -0.000029813 0.000082361 28 6 -0.000019653 0.000004323 -0.000045412 29 6 0.000038044 0.000009574 0.000002285 30 6 -0.000000328 -0.000007464 0.000057585 31 6 0.000043054 0.000022183 -0.000077373 32 1 0.000006298 -0.000004290 0.000015329 33 1 0.000007652 -0.000009631 -0.000015282 34 1 -0.000004054 0.000007348 0.000016484 35 1 -0.000007308 0.000005899 0.000001967 36 1 -0.000018597 -0.000001758 -0.000018895 37 1 0.000002403 -0.000008696 -0.000004752 38 1 0.000005912 0.000012744 -0.000008648 39 1 -0.000001546 -0.000000324 -0.000011909 40 1 0.000012513 -0.000001699 -0.000001614 41 1 0.000004259 0.000002931 0.000009505 42 1 -0.000011319 0.000007787 0.000014547 43 1 -0.000007026 -0.000000697 -0.000004943 44 1 -0.000006828 0.000007442 0.000006553 45 1 0.000001269 0.000002565 0.000009747 46 1 -0.000013032 0.000004416 -0.000008320 47 1 0.000000977 0.000001910 -0.000005615 48 1 0.000002637 0.000004556 0.000007723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113395 RMS 0.000032043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075741 RMS 0.000017380 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.77D-07 DEPred=-5.24D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00377 0.00450 0.00559 0.00749 Eigenvalues --- 0.00969 0.01085 0.01327 0.01576 0.01738 Eigenvalues --- 0.01748 0.01782 0.01821 0.01855 0.02041 Eigenvalues --- 0.02110 0.02121 0.02181 0.02187 0.02213 Eigenvalues --- 0.02223 0.02226 0.02235 0.02239 0.02255 Eigenvalues --- 0.02261 0.02285 0.02290 0.02315 0.02319 Eigenvalues --- 0.02332 0.02393 0.02461 0.02529 0.02585 Eigenvalues --- 0.02678 0.03229 0.04005 0.04905 0.04975 Eigenvalues --- 0.05530 0.05685 0.05747 0.05818 0.06133 Eigenvalues --- 0.06757 0.06959 0.08013 0.09302 0.12800 Eigenvalues --- 0.15517 0.15884 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16004 Eigenvalues --- 0.16009 0.16046 0.16158 0.16484 0.16832 Eigenvalues --- 0.18114 0.18706 0.19171 0.22023 0.22398 Eigenvalues --- 0.22508 0.22833 0.23354 0.23609 0.24181 Eigenvalues --- 0.24385 0.24566 0.24841 0.24966 0.24998 Eigenvalues --- 0.25037 0.25293 0.25588 0.25835 0.26644 Eigenvalues --- 0.28141 0.28239 0.29110 0.29859 0.30386 Eigenvalues --- 0.32023 0.32611 0.33466 0.34364 0.34926 Eigenvalues --- 0.34974 0.35070 0.35085 0.35363 0.35892 Eigenvalues --- 0.35916 0.35932 0.35956 0.36028 0.36093 Eigenvalues --- 0.36170 0.36258 0.36363 0.36477 0.36617 Eigenvalues --- 0.36689 0.40737 0.41694 0.42154 0.42901 Eigenvalues --- 0.43507 0.44953 0.46075 0.46209 0.46947 Eigenvalues --- 0.47349 0.47878 0.47999 0.48217 0.48534 Eigenvalues --- 0.48853 0.49320 0.49940 0.51450 0.53120 Eigenvalues --- 0.53667 0.54587 0.55925 0.57955 0.61673 Eigenvalues --- 0.65680 0.67754 1.29432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.79293148D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.63846 -0.34663 -0.13639 -0.27610 0.11979 RFO-DIIS coefs: -0.06145 -0.00722 0.03532 0.03424 0.00000 Iteration 1 RMS(Cart)= 0.00263130 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29479 -0.00008 0.00027 -0.00030 -0.00003 3.29476 R2 3.23220 -0.00001 -0.00018 0.00006 -0.00013 3.23207 R3 2.55496 -0.00002 0.00004 -0.00004 -0.00000 2.55496 R4 2.53245 0.00007 -0.00000 0.00008 0.00008 2.53253 R5 2.65757 0.00004 -0.00009 0.00011 0.00002 2.65758 R6 1.83607 0.00001 -0.00004 0.00004 -0.00000 1.83607 R7 2.55140 0.00004 -0.00012 0.00010 -0.00002 2.55139 R8 2.73075 0.00006 -0.00005 0.00013 0.00008 2.73083 R9 2.53022 -0.00006 0.00003 -0.00008 -0.00005 2.53017 R10 2.44752 0.00004 0.00001 0.00003 0.00004 2.44756 R11 2.59986 -0.00001 0.00017 -0.00009 0.00008 2.59995 R12 2.49503 -0.00001 -0.00001 -0.00001 -0.00002 2.49501 R13 2.49639 0.00004 0.00004 0.00000 0.00005 2.49644 R14 2.55515 -0.00002 0.00012 -0.00009 0.00003 2.55518 R15 2.19128 -0.00003 0.00007 -0.00006 0.00001 2.19129 R16 2.93601 -0.00005 0.00011 -0.00018 -0.00007 2.93594 R17 2.91661 0.00003 -0.00008 0.00010 0.00001 2.91662 R18 2.88464 -0.00003 -0.00000 -0.00007 -0.00007 2.88456 R19 2.88382 -0.00002 -0.00007 -0.00002 -0.00008 2.88373 R20 2.83487 0.00000 -0.00006 0.00004 -0.00002 2.83485 R21 2.06057 0.00001 -0.00008 0.00006 -0.00002 2.06054 R22 2.05696 0.00000 -0.00002 0.00002 0.00000 2.05696 R23 2.05122 0.00001 -0.00001 0.00003 0.00002 2.05124 R24 2.62672 0.00003 -0.00012 0.00009 -0.00002 2.62669 R25 2.63103 -0.00006 0.00018 -0.00017 0.00001 2.63104 R26 2.05412 -0.00001 0.00005 -0.00004 0.00001 2.05413 R27 2.05723 0.00002 -0.00004 0.00007 0.00003 2.05726 R28 2.05685 0.00001 -0.00001 0.00002 0.00001 2.05687 R29 2.60840 0.00003 0.00001 0.00005 0.00006 2.60846 R30 2.62317 0.00002 -0.00010 0.00008 -0.00002 2.62315 R31 2.04018 0.00001 -0.00001 0.00002 0.00000 2.04019 R32 2.58614 0.00002 -0.00004 0.00005 0.00001 2.58615 R33 2.77127 -0.00001 -0.00004 0.00001 -0.00003 2.77124 R34 2.61412 -0.00004 -0.00003 -0.00005 -0.00008 2.61404 R35 2.03882 -0.00001 0.00001 -0.00002 -0.00001 2.03881 R36 2.61183 -0.00002 0.00012 -0.00009 0.00003 2.61186 R37 2.04016 -0.00001 0.00001 -0.00002 -0.00001 2.04015 R38 2.03543 0.00001 -0.00004 0.00004 0.00000 2.03543 R39 2.03393 -0.00001 0.00001 -0.00002 -0.00001 2.03391 R40 2.64386 -0.00001 0.00008 -0.00005 0.00003 2.64389 R41 2.64334 -0.00006 0.00005 -0.00011 -0.00006 2.64328 R42 2.03533 0.00001 -0.00002 0.00002 -0.00000 2.03533 R43 2.60998 0.00001 0.00003 -0.00001 0.00002 2.61000 R44 2.04207 0.00001 -0.00007 0.00006 -0.00001 2.04206 R45 2.61153 0.00004 -0.00002 0.00006 0.00005 2.61157 R46 2.04012 0.00001 -0.00004 0.00004 -0.00000 2.04012 R47 2.64382 -0.00004 0.00004 -0.00008 -0.00004 2.64378 R48 2.04132 -0.00000 -0.00003 0.00001 -0.00002 2.04131 R49 2.64148 -0.00002 0.00006 -0.00007 -0.00001 2.64147 R50 2.04160 -0.00001 -0.00003 0.00000 -0.00003 2.04158 R51 2.69597 0.00004 -0.00011 0.00012 0.00002 2.69599 A1 1.56018 0.00002 -0.00008 0.00008 0.00000 1.56018 A2 1.86438 0.00002 -0.00011 0.00015 0.00003 1.86441 A3 2.09302 0.00001 -0.00015 0.00010 -0.00005 2.09298 A4 1.91281 -0.00000 0.00004 -0.00002 0.00002 1.91283 A5 2.26857 -0.00001 0.00020 -0.00015 0.00005 2.26862 A6 1.95347 -0.00001 -0.00006 0.00003 -0.00003 1.95344 A7 1.79041 0.00001 -0.00007 0.00005 -0.00002 1.79039 A8 1.79165 0.00002 -0.00020 0.00013 -0.00007 1.79159 A9 1.87189 0.00002 -0.00000 -0.00000 -0.00000 1.87188 A10 1.89708 -0.00000 -0.00005 0.00001 -0.00004 1.89704 A11 1.92965 -0.00003 0.00009 -0.00014 -0.00005 1.92961 A12 1.92159 -0.00002 -0.00003 0.00003 0.00001 1.92159 A13 1.91201 0.00000 -0.00015 0.00013 -0.00003 1.91198 A14 1.93072 0.00003 0.00014 -0.00003 0.00011 1.93083 A15 1.93888 -0.00002 0.00018 -0.00013 0.00005 1.93893 A16 1.94790 0.00001 -0.00002 0.00013 0.00011 1.94800 A17 1.85400 0.00001 -0.00031 0.00021 -0.00010 1.85390 A18 1.92339 0.00002 -0.00013 0.00018 0.00005 1.92343 A19 1.91293 -0.00000 0.00012 -0.00013 -0.00001 1.91292 A20 1.88452 -0.00002 0.00016 -0.00027 -0.00010 1.88442 A21 1.92829 0.00004 -0.00016 0.00017 0.00001 1.92830 A22 1.90166 -0.00000 -0.00013 0.00010 -0.00003 1.90163 A23 1.88109 -0.00002 0.00018 -0.00020 -0.00002 1.88107 A24 1.89143 -0.00003 -0.00002 -0.00009 -0.00011 1.89132 A25 1.95407 0.00001 0.00024 -0.00007 0.00017 1.95423 A26 1.90672 0.00001 -0.00011 0.00009 -0.00002 1.90670 A27 2.13836 0.00001 -0.00003 -0.00000 -0.00003 2.13833 A28 2.11105 -0.00002 0.00010 -0.00005 0.00005 2.11110 A29 2.03378 0.00000 -0.00007 0.00005 -0.00002 2.03376 A30 1.91710 -0.00001 0.00017 -0.00013 0.00004 1.91714 A31 1.92999 0.00001 0.00002 0.00001 0.00003 1.93002 A32 1.92159 0.00001 -0.00009 0.00009 -0.00000 1.92159 A33 1.90174 -0.00000 -0.00002 -0.00003 -0.00005 1.90169 A34 1.89795 0.00000 -0.00005 0.00005 -0.00001 1.89794 A35 1.89494 -0.00000 -0.00003 0.00002 -0.00001 1.89493 A36 1.98676 0.00000 0.00002 -0.00000 0.00002 1.98678 A37 2.11774 -0.00006 -0.00000 -0.00018 -0.00018 2.11755 A38 2.17868 0.00005 -0.00002 0.00018 0.00016 2.17884 A39 2.07535 0.00001 -0.00009 0.00005 -0.00004 2.07531 A40 2.04810 -0.00000 -0.00004 0.00002 -0.00002 2.04808 A41 2.15971 -0.00001 0.00013 -0.00007 0.00006 2.15977 A42 2.12929 -0.00000 -0.00001 -0.00001 -0.00002 2.12927 A43 2.05980 0.00001 0.00005 0.00003 0.00008 2.05988 A44 2.09408 -0.00001 -0.00003 -0.00003 -0.00006 2.09402 A45 2.00010 -0.00001 -0.00005 -0.00000 -0.00006 2.00004 A46 2.07552 -0.00001 0.00017 -0.00008 0.00008 2.07560 A47 2.20756 0.00001 -0.00011 0.00009 -0.00003 2.20753 A48 2.04408 -0.00001 -0.00006 -0.00000 -0.00007 2.04401 A49 2.11352 -0.00000 0.00001 -0.00003 -0.00002 2.11350 A50 2.12558 0.00001 0.00006 0.00003 0.00009 2.12567 A51 2.06685 0.00000 0.00002 -0.00001 0.00001 2.06686 A52 2.12233 -0.00000 -0.00004 0.00002 -0.00003 2.12231 A53 2.09401 0.00000 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-0.00018 0.00008 -2.89789 D42 -2.94910 -0.00000 -0.00006 0.00002 -0.00004 -2.94914 D43 1.25182 -0.00000 0.00021 -0.00015 0.00006 1.25188 D44 -0.85232 0.00000 0.00021 -0.00016 0.00005 -0.85227 D45 -0.83329 0.00001 -0.00018 0.00018 0.00000 -0.83329 D46 -2.91556 0.00001 0.00009 0.00001 0.00010 -2.91546 D47 1.26348 0.00001 0.00009 0.00001 0.00010 1.26358 D48 -3.03975 -0.00000 -0.00041 0.00019 -0.00022 -3.03996 D49 0.10170 -0.00000 -0.00009 -0.00010 -0.00019 0.10150 D50 1.18413 -0.00001 -0.00037 0.00020 -0.00017 1.18396 D51 -1.95761 -0.00001 -0.00005 -0.00009 -0.00014 -1.95776 D52 -0.93733 -0.00000 -0.00032 0.00009 -0.00023 -0.93756 D53 2.20411 -0.00000 -0.00001 -0.00020 -0.00020 2.20390 D54 1.12581 0.00000 0.00007 0.00001 0.00008 1.12589 D55 -0.97378 0.00001 -0.00003 0.00013 0.00010 -0.97368 D56 -3.06779 0.00000 0.00005 0.00004 0.00010 -3.06770 D57 -1.04233 -0.00001 0.00007 -0.00019 -0.00012 -1.04245 D58 3.14127 -0.00001 -0.00003 -0.00007 -0.00010 3.14117 D59 1.04726 -0.00001 0.00005 -0.00016 -0.00011 1.04715 D60 -3.11391 0.00000 -0.00013 0.00011 -0.00002 -3.11392 D61 1.06969 0.00001 -0.00023 0.00023 0.00000 1.06970 D62 -1.02432 0.00000 -0.00014 0.00014 -0.00000 -1.02432 D63 1.84152 0.00001 0.00090 0.00017 0.00107 1.84259 D64 -1.29425 0.00002 0.00075 0.00027 0.00102 -1.29323 D65 -2.27874 0.00001 0.00102 0.00022 0.00124 -2.27750 D66 0.86867 0.00001 0.00087 0.00032 0.00119 0.86986 D67 -0.18986 0.00001 0.00119 0.00000 0.00119 -0.18867 D68 2.95755 0.00001 0.00104 0.00010 0.00114 2.95870 D69 0.00577 -0.00001 0.00030 -0.00030 0.00000 0.00577 D70 3.13882 -0.00000 0.00028 -0.00023 0.00005 3.13887 D71 -3.13568 -0.00001 -0.00001 -0.00002 -0.00002 -3.13570 D72 -0.00263 -0.00000 -0.00002 0.00005 0.00003 -0.00260 D73 -3.14065 0.00000 -0.00026 0.00026 -0.00000 -3.14066 D74 0.00736 0.00000 -0.00032 0.00035 0.00003 0.00738 D75 0.00080 0.00000 0.00004 -0.00001 0.00002 0.00082 D76 -3.13438 0.00000 -0.00002 0.00007 0.00005 -3.13433 D77 3.13579 0.00000 0.00002 -0.00002 0.00000 3.13579 D78 -0.00299 0.00000 -0.00001 0.00002 0.00001 -0.00299 D79 0.00261 -0.00000 0.00004 -0.00009 -0.00005 0.00256 D80 -3.13617 -0.00000 0.00001 -0.00005 -0.00004 -3.13621 D81 0.00089 -0.00000 -0.00007 0.00002 -0.00005 0.00084 D82 -3.14061 -0.00000 0.00013 -0.00009 0.00004 -3.14057 D83 3.13594 -0.00000 -0.00001 -0.00007 -0.00008 3.13586 D84 -0.00556 -0.00000 0.00019 -0.00018 0.00001 -0.00555 D85 0.00387 -0.00000 0.00001 0.00010 0.00011 0.00398 D86 -3.13817 -0.00000 -0.00074 0.00022 -0.00052 -3.13869 D87 -3.14069 0.00000 0.00030 0.00016 0.00046 -3.14023 D88 0.00046 0.00000 -0.00045 0.00028 -0.00018 0.00028 D89 -3.05714 -0.00001 -0.00468 -0.00023 -0.00491 -3.06205 D90 0.08412 -0.00001 -0.00486 -0.00009 -0.00494 0.07917 D91 0.08753 -0.00002 -0.00498 -0.00029 -0.00527 0.08226 D92 -3.05439 -0.00002 -0.00516 -0.00015 -0.00530 -3.05970 D93 -3.14135 0.00000 -0.00008 0.00007 -0.00000 -3.14135 D94 -0.00074 0.00000 -0.00007 0.00009 0.00002 -0.00073 D95 -0.00259 0.00000 -0.00004 0.00004 -0.00001 -0.00260 D96 3.13801 0.00000 -0.00004 0.00005 0.00001 3.13803 D97 3.13967 0.00000 0.00009 -0.00004 0.00005 3.13972 D98 -0.00093 -0.00000 0.00009 -0.00006 0.00003 -0.00090 D99 -0.00201 0.00000 -0.00010 0.00007 -0.00004 -0.00205 D100 3.14057 -0.00000 -0.00011 0.00005 -0.00006 3.14051 D101 -3.13892 -0.00000 -0.00033 0.00003 -0.00029 -3.13921 D102 0.00892 -0.00000 -0.00066 0.00005 -0.00061 0.00831 D103 0.00301 -0.00000 -0.00015 -0.00011 -0.00026 0.00274 D104 -3.13234 -0.00000 -0.00048 -0.00010 -0.00058 -3.13292 D105 3.13991 0.00000 0.00030 -0.00006 0.00023 3.14014 D106 -0.00001 0.00000 0.00028 -0.00005 0.00022 0.00022 D107 -0.00201 0.00000 0.00012 0.00008 0.00021 -0.00181 D108 3.14126 0.00000 0.00011 0.00009 0.00020 3.14146 D109 -0.00208 0.00000 0.00007 0.00007 0.00014 -0.00195 D110 -3.14030 0.00000 -0.00006 0.00003 -0.00003 -3.14033 D111 3.13335 0.00000 0.00040 0.00005 0.00045 3.13380 D112 -0.00486 0.00000 0.00027 0.00001 0.00028 -0.00458 D113 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00009 D114 -3.14077 0.00000 -0.00013 0.00003 -0.00009 -3.14086 D115 3.13999 -0.00000 0.00000 -0.00001 -0.00001 3.13998 D116 -0.00088 -0.00000 -0.00011 0.00003 -0.00008 -0.00096 D117 0.00013 0.00000 0.00004 0.00001 0.00005 0.00018 D118 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D119 3.13836 0.00000 0.00017 0.00005 0.00022 3.13858 D120 -0.00158 0.00000 0.00013 0.00001 0.00014 -0.00144 D121 0.00086 -0.00000 -0.00007 -0.00004 -0.00011 0.00074 D122 3.14079 -0.00000 -0.00003 -0.00000 -0.00003 3.14076 D123 -3.14145 -0.00000 0.00004 -0.00008 -0.00004 -3.14149 D124 -0.00152 -0.00000 0.00008 -0.00004 0.00004 -0.00148 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.016959 0.000006 NO RMS Displacement 0.002631 0.000004 NO Predicted change in Energy=-2.830892D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747406 -1.557301 2.603066 2 9 0 -3.559599 -0.955229 1.729121 3 9 0 -6.920590 -0.960923 -1.518350 4 8 0 -0.781523 0.324640 -1.207251 5 7 0 -2.193978 1.986232 0.816458 6 7 0 1.565643 -1.041277 0.235243 7 7 0 -1.985681 2.729471 -0.291275 8 7 0 -3.809953 3.454809 0.811206 9 7 0 8.666827 0.756084 -1.750045 10 6 0 -1.503961 -0.180392 -0.111443 11 6 0 -0.862522 -1.541511 0.275439 12 6 0 -1.383436 0.815258 1.061700 13 6 0 -2.967927 -0.394101 -0.487167 14 6 0 -0.773171 -2.469612 -0.932592 15 6 0 0.493838 -1.358435 0.889592 16 6 0 -3.929934 -0.773738 0.441530 17 6 0 -3.404846 -0.214068 -1.796806 18 6 0 2.659066 -0.930832 1.062975 19 6 0 -5.260256 -0.970891 0.130555 20 6 0 -4.730852 -0.401398 -2.162148 21 6 0 -3.290119 2.421887 1.449984 22 6 0 2.399829 -1.173870 2.384565 23 6 0 -5.635189 -0.777030 -1.186766 24 6 0 3.956406 -0.573053 0.480352 25 6 0 -2.979825 3.597154 -0.246585 26 6 0 5.123440 -0.536477 1.251155 27 6 0 4.035595 -0.259703 -0.880560 28 6 0 6.335367 -0.194269 0.683965 29 6 0 5.242763 0.083084 -1.459460 30 6 0 6.401304 0.118027 -0.678167 31 6 0 7.651166 0.470028 -1.269175 32 1 0 -1.515934 -1.983076 1.028452 33 1 0 -0.341591 1.118280 1.148674 34 1 0 -1.708426 0.377924 2.000509 35 1 0 -0.100495 -2.046337 -1.674149 36 1 0 -1.754699 -2.607134 -1.382989 37 1 0 -0.391552 -3.442770 -0.629197 38 1 0 -1.026412 1.260460 -1.298288 39 1 0 -2.676235 0.074264 -2.539483 40 1 0 -5.972326 -1.260995 0.887394 41 1 0 -5.062464 -0.260904 -3.179909 42 1 0 -3.657844 1.968018 2.354933 43 1 0 3.074658 -1.149964 3.222693 44 1 0 -3.101569 4.356380 -1.000767 45 1 0 5.090012 -0.782150 2.302938 46 1 0 3.134406 -0.288402 -1.474314 47 1 0 7.231661 -0.169726 1.286391 48 1 0 5.295121 0.324384 -2.511221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435827 0.000000 3 F 8.725818 4.673580 0.000000 4 O 4.516397 4.240054 6.279936 0.000000 5 N 4.939669 3.368986 6.039695 2.975116 0.000000 6 N 2.557807 5.339211 8.665892 3.075013 4.861930 7 N 5.850076 4.487342 6.283156 2.841165 1.350135 8 N 7.007248 4.511506 5.882311 4.800366 2.183603 9 N 9.328373 12.826483 15.683410 9.473757 11.227523 10 C 3.785907 2.865954 5.650529 1.406333 2.455887 11 C 2.830188 3.119478 6.344679 2.384838 3.809258 12 C 3.541939 2.883707 6.361726 2.398155 1.445096 13 C 4.970540 2.361541 4.124096 2.411529 2.822131 14 C 3.955419 4.140320 6.356887 2.807731 4.993237 15 C 1.743512 4.159055 7.805763 2.975910 4.291444 16 C 5.211882 1.352026 3.580529 3.719867 3.282004 17 C 6.197124 3.606304 3.604967 2.742190 3.624454 18 C 2.533532 6.254290 9.921389 4.309036 5.667633 19 C 6.522974 2.334072 2.340020 4.850482 4.314753 20 C 7.352189 4.101285 2.349999 4.127489 4.583514 21 C 5.784906 3.399331 5.782277 4.213359 1.338908 22 C 1.710340 5.999350 10.106845 5.026697 5.792086 23 C 7.463858 3.583605 1.340156 4.977165 4.846695 24 C 3.971441 7.628619 11.065907 5.108995 6.670092 25 C 6.970019 4.996373 6.158172 4.057679 2.083912 26 C 4.692486 8.706261 12.365637 6.453981 7.752266 27 C 4.963023 8.061090 10.997112 4.863415 6.836057 28 C 6.063507 9.979067 13.459508 7.382147 8.804650 29 C 6.277198 9.419486 12.208217 6.034399 8.006678 30 C 6.748316 10.303713 13.391897 7.205249 8.922049 31 C 8.171059 11.691980 14.643967 8.434169 10.177209 32 H 2.789875 2.392482 6.061460 3.295949 4.032379 33 H 3.234178 3.871943 7.397251 2.524636 2.072449 34 H 3.184224 2.297345 6.429738 3.339418 2.055332 35 H 4.387785 4.973747 6.907684 2.510643 5.181448 36 H 4.821962 3.958747 5.423538 3.094068 5.111706 37 H 3.911488 4.667552 7.041200 3.831396 5.900230 38 H 5.129012 4.526756 6.302723 0.971606 2.522321 39 H 6.389768 4.478970 4.486522 2.329692 3.892369 40 H 6.941623 2.573567 2.603238 5.817750 4.982513 41 H 8.299279 5.180662 2.589100 4.749811 5.408215 42 H 5.647625 2.991098 5.850344 4.864470 2.123709 43 H 2.442533 6.803092 11.064276 6.055493 6.586670 44 H 7.922995 5.989597 6.567079 4.656198 3.121480 45 H 4.421444 8.670352 12.605108 6.929742 7.932847 46 H 4.892126 7.450930 10.077558 3.972612 6.230030 47 H 6.760515 10.828865 14.449179 8.406769 9.680478 48 H 7.097773 9.900706 12.323206 6.214977 8.361925 6 7 8 9 10 6 N 0.000000 7 N 5.206501 0.000000 8 N 7.031610 2.251565 0.000000 9 N 7.589380 10.931522 13.019721 0.000000 10 C 3.206834 2.954944 4.402677 10.344415 0.000000 11 C 2.479482 4.452408 5.825600 10.009496 1.553631 12 C 3.581454 2.420217 3.594157 10.436340 1.543408 13 C 4.636158 3.280227 4.148360 11.759476 1.526446 14 C 2.978931 5.376982 6.881980 10.009341 2.539463 15 C 1.295194 4.924778 6.457250 8.845147 2.526076 16 C 5.505951 4.073033 4.246372 12.877179 2.557965 17 C 5.433163 3.597927 4.519568 12.110684 2.540659 18 C 1.375832 6.066752 7.819555 6.844849 4.390127 19 C 6.827064 4.959179 4.706749 14.159192 3.846193 20 C 6.767775 4.564918 4.955727 13.453899 3.829760 21 C 6.086667 2.197305 1.321058 12.489341 3.521401 22 C 2.309336 6.452046 7.903261 7.752095 4.738843 23 C 7.344652 5.139685 5.023131 14.394978 4.310376 24 C 2.448482 6.841818 8.754968 5.378599 5.506362 25 C 6.512179 1.320301 1.352145 12.082076 4.057868 26 C 3.734277 7.974027 9.794357 4.820114 6.775391 27 C 2.820734 6.748198 8.843771 4.820387 5.593256 28 C 4.865084 8.873510 10.782369 3.501896 7.879590 29 C 4.202073 7.785783 9.923513 3.501654 6.885119 30 C 5.055880 8.792658 10.845372 2.586239 7.931169 31 C 6.448326 9.946365 12.024730 1.159582 9.250932 32 H 3.318476 4.916344 5.905955 10.904662 2.132879 33 H 3.022512 2.715220 4.195567 9.470234 2.150709 34 H 3.981183 3.295287 3.911276 11.038819 2.194052 35 H 2.726158 5.317388 7.085173 9.204632 2.809541 36 H 4.011889 5.452022 6.766514 10.956923 2.751141 37 H 3.216370 6.383729 7.831783 10.046934 3.485489 38 H 3.790574 2.022934 4.124710 9.716859 1.926839 39 H 5.190093 3.547031 4.892905 11.390924 2.708220 40 H 7.569317 5.762502 5.188495 15.010979 4.704430 41 H 7.496936 5.172345 5.595025 13.840961 4.699459 42 H 6.390129 3.221546 2.148669 13.046728 3.916361 43 H 3.348701 7.280455 8.626534 7.722272 5.746329 44 H 7.241912 2.096525 2.144267 12.329586 4.891375 45 H 4.094348 8.314256 9.969276 5.620181 7.047824 46 H 2.439350 6.059904 8.213364 5.636901 4.835653 47 H 5.828231 9.790493 11.631006 3.483786 8.846759 48 H 4.828779 7.982649 10.185306 3.483411 7.227812 11 12 13 14 15 11 C 0.000000 12 C 2.538488 0.000000 13 C 2.516118 2.524312 0.000000 14 C 1.526005 3.891015 3.053375 0.000000 15 C 1.500137 2.877276 3.848275 2.482011 0.000000 16 C 3.166399 3.064992 1.389986 3.837884 4.484684 17 C 3.538321 3.649201 1.392287 3.572123 4.870939 18 C 3.659880 4.403482 5.861235 4.257979 2.213847 19 C 4.436966 4.368878 2.443162 4.848750 5.816865 20 C 4.712289 4.804024 2.431773 4.631691 6.125881 21 C 4.793882 2.523383 3.433097 5.994869 5.378030 22 C 3.902116 4.474338 6.137401 4.769739 2.429365 23 C 5.049835 5.066398 2.783947 5.154480 6.497251 24 C 4.919550 5.547908 6.993891 5.287935 3.574029 25 C 5.582236 3.463959 3.998517 6.491963 6.157523 26 C 6.147671 6.648497 8.277213 6.578434 4.715884 27 C 5.193353 5.856092 7.015849 5.292508 4.109099 28 C 7.334273 7.793699 9.378847 7.636868 5.959952 29 C 6.551617 7.127330 8.281817 6.556319 5.490748 30 C 7.511763 8.007212 9.385161 7.631101 6.287763 31 C 8.883411 9.336819 10.682855 8.928842 7.696161 32 H 1.090393 2.801666 2.632532 2.152698 2.109180 33 H 2.847525 1.088498 3.443968 4.170240 2.626630 34 H 2.715816 1.085468 2.893251 4.193596 3.016462 35 H 2.153236 4.161674 3.515818 1.086997 2.720149 36 H 2.163774 4.222216 2.678046 1.088654 3.432170 37 H 2.157536 4.687618 3.994028 1.088447 2.726735 38 H 3.217844 2.428006 2.676747 3.756502 3.735852 39 H 3.718074 3.897297 2.125194 3.560205 4.884726 40 H 5.153958 5.039755 3.415749 5.639532 6.466899 41 H 5.587388 5.717047 3.414042 5.322299 6.974088 42 H 4.945191 2.859063 3.759405 6.230708 5.518059 43 H 4.933660 5.329784 7.130725 5.814951 3.485320 44 H 6.436393 4.443568 4.780034 7.212507 7.011385 45 H 6.334038 6.782176 8.536138 6.906019 4.842981 46 H 4.539532 5.297200 6.182564 4.507805 3.702111 47 H 8.271615 8.674132 10.355069 8.619205 6.853374 48 H 7.011676 7.590115 8.537621 6.864595 6.119619 16 17 18 19 20 16 C 0.000000 17 C 2.366241 0.000000 18 C 6.620105 6.742635 0.000000 19 C 1.380337 2.780296 7.974125 0.000000 20 C 2.749409 1.388114 8.080384 2.420966 0.000000 21 C 3.411504 4.183666 6.839832 4.139236 4.805637 22 C 6.633355 7.217987 1.368529 7.987407 8.492110 23 C 2.357807 2.379812 8.595328 1.383290 1.382134 24 C 7.888989 7.713777 1.466475 9.231874 9.081890 25 C 4.525584 4.136332 7.349469 5.119534 4.766959 26 C 9.092600 9.062322 2.502812 10.453019 10.429572 27 C 8.090847 7.496783 2.474384 9.377685 8.860764 28 C 10.284501 10.051187 3.768470 11.634770 11.428231 29 C 9.406715 8.659286 3.750493 10.674849 10.010069 30 C 10.429930 9.875333 4.258641 11.740176 11.242637 31 C 11.772652 11.089715 5.685279 13.066763 12.444724 32 H 2.763036 3.831378 4.305698 3.981291 4.797638 33 H 4.117766 4.453598 3.634577 5.440080 5.704084 34 H 2.948193 4.200940 4.654761 4.234564 5.202896 35 H 4.556338 3.780343 4.043683 5.571057 4.938034 36 H 3.379624 2.936153 5.317335 4.154159 3.785478 37 H 4.559642 4.568125 4.298784 5.512865 5.516286 38 H 3.949098 2.842482 4.894902 4.994592 4.151013 39 H 3.343249 1.079620 6.515625 3.859872 2.142449 40 H 2.146527 3.859137 8.639489 1.078894 3.402921 41 H 3.828896 2.159367 8.835887 3.391515 1.079603 42 H 3.354455 4.697067 7.069359 4.019051 5.212437 43 H 7.545908 8.249561 2.210230 8.891804 9.512248 44 H 5.393007 4.649156 8.086938 5.858296 5.161379 45 H 9.210013 9.449509 2.732967 10.577472 10.794968 46 H 7.335593 6.547622 2.660170 8.573899 7.896086 47 H 11.209810 11.074446 4.640886 12.570832 12.451820 48 H 9.748141 8.745842 4.615109 10.957769 10.058268 21 22 23 24 25 21 C 0.000000 22 C 6.795471 0.000000 23 C 4.762864 8.801898 0.000000 24 C 7.900758 2.531787 9.737536 0.000000 25 C 2.087075 7.656782 5.202728 8.125907 0.000000 26 C 8.920731 3.018103 11.034013 1.399087 9.219167 27 C 8.141772 3.764635 9.689451 1.398764 8.030778 28 C 10.004051 4.397740 12.129859 2.417517 10.100179 29 C 9.313696 4.943555 10.915311 2.418284 9.023896 30 C 10.186288 5.202031 12.080437 2.792361 10.014797 31 C 11.441822 6.605207 13.345006 4.219017 11.128458 32 H 4.767506 4.222210 4.830114 5.677596 5.908270 33 H 3.237900 3.781107 6.088404 4.666909 3.879670 34 H 2.642464 4.408324 5.187689 5.941848 4.126661 35 H 6.316560 4.846233 5.699257 4.823991 6.494419 36 H 5.972797 5.788680 4.294880 6.342417 6.425382 37 H 6.864319 4.692811 5.908705 5.326454 7.510398 38 H 3.745167 5.588246 5.040301 5.599447 3.222117 39 H 4.669479 7.181262 3.363028 7.316444 4.214298 40 H 4.590682 8.505416 2.156392 9.960858 5.817438 41 H 5.636886 9.353219 2.137058 9.738325 5.275072 42 H 1.077103 6.824056 4.897838 8.243052 3.143515 43 H 7.510726 1.076301 9.769537 2.937813 8.439656 44 H 3.127938 8.503501 5.727628 8.735447 1.077050 45 H 9.012213 2.719778 11.278653 2.156525 9.528937 46 H 7.561198 4.026737 8.787904 2.139493 7.347700 47 H 10.837485 5.055778 13.116446 3.397008 10.991535 48 H 9.684886 5.881854 11.065215 3.398096 9.182284 26 27 28 29 30 26 C 0.000000 27 C 2.409195 0.000000 28 C 1.381151 2.782260 0.000000 29 C 2.783079 1.381985 2.421772 0.000000 30 C 2.404911 2.404209 1.399029 1.397804 0.000000 31 C 3.708708 3.708892 2.446911 2.446699 1.426657 32 H 6.798790 6.118318 8.059866 7.492577 8.367188 33 H 5.710980 5.017607 6.820595 6.249720 7.057229 34 H 6.933402 6.457624 8.170881 7.770286 8.544622 35 H 6.174672 4.574831 7.100083 5.755947 6.924582 36 H 7.650826 6.268203 8.691570 7.497173 8.628074 37 H 6.511328 5.458454 7.584760 6.698245 7.669717 38 H 6.895602 5.301821 7.761530 6.380810 7.540601 39 H 8.693497 6.921866 9.574534 7.992312 9.266505 40 H 11.125344 10.212088 12.355509 11.536572 12.548283 41 H 11.111387 9.384119 12.035137 10.453515 11.739688 42 H 9.197922 8.638296 10.360110 9.865261 10.668112 43 H 2.908752 4.307279 4.241547 5.305058 5.281201 44 H 9.831683 8.500693 10.611432 9.386124 10.410201 45 H 1.080610 3.394025 2.125461 3.863625 3.378874 46 H 3.383191 1.079587 3.861759 2.140885 3.386983 47 H 2.140173 3.862462 1.080214 3.399901 2.152158 48 H 3.863422 2.141639 3.400048 1.080356 2.150885 31 32 33 34 35 31 C 0.000000 32 H 9.763838 0.000000 33 H 8.375582 3.318425 0.000000 34 H 9.914700 2.560521 1.772565 0.000000 35 H 8.159922 3.051479 4.247500 4.686747 0.000000 36 H 9.897079 2.502300 4.720689 4.512292 1.770779 37 H 8.966876 2.478455 4.895559 4.821536 1.768237 38 H 8.713551 4.021676 2.544958 3.482251 3.454491 39 H 10.412757 4.278914 4.488099 4.651924 3.446765 40 H 13.901322 4.516716 6.118366 4.701695 6.454198 41 H 12.877172 5.766633 6.551750 6.204386 5.484180 42 H 11.969621 4.685986 3.629690 2.540521 6.708449 43 H 6.614052 5.155803 4.595351 5.167792 5.904587 44 H 11.436655 6.842563 4.766851 5.174613 7.103146 45 H 4.570279 6.834110 5.869095 6.903332 6.660086 46 H 4.584584 5.546298 4.576175 5.997617 3.687120 47 H 2.667618 8.937292 7.683233 8.985268 8.126929 48 H 2.667365 8.015244 6.767394 8.331161 5.952620 36 37 38 39 40 36 H 0.000000 37 H 1.767671 0.000000 38 H 3.936479 4.792818 0.000000 39 H 3.062124 4.608524 2.381081 0.000000 40 H 4.975451 6.181038 5.966323 4.938686 0.000000 41 H 4.435654 6.200631 4.705823 2.493306 4.286139 42 H 6.206935 6.989300 4.557531 5.339023 4.235213 43 H 6.830692 5.666447 6.562636 8.232508 9.344190 44 H 7.102864 8.264926 3.738919 4.570019 6.584931 45 H 7.985405 6.761941 7.385913 9.192229 11.162813 46 H 5.411858 4.805896 4.443238 5.918586 9.458128 47 H 9.686135 8.514438 8.770505 10.623712 13.255012 48 H 7.717945 7.076137 6.504554 7.975330 11.875158 41 42 43 44 45 41 H 0.000000 42 H 6.129888 0.000000 43 H 10.392137 7.470034 0.000000 44 H 5.469286 4.156253 9.289953 0.000000 45 H 11.550155 9.170120 2.245638 10.218657 0.000000 46 H 8.372484 8.117218 4.775745 7.790099 4.282034 47 H 13.080584 11.148679 4.689436 11.510533 2.448488 48 H 10.395638 10.321655 6.323127 9.436253 4.943947 46 47 48 46 H 0.000000 47 H 4.941971 0.000000 48 H 2.473736 4.291408 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899922 0.0620164 0.0603228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3418650850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3020497277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000070 -0.000192 0.000067 Rot= 1.000000 -0.000130 -0.000003 0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2607. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1328 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3093 640. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906517 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033012 0.000011893 -0.000083780 2 9 -0.000007538 -0.000003858 -0.000012717 3 9 -0.000037892 -0.000004857 -0.000010533 4 8 -0.000010551 0.000021192 -0.000039876 5 7 -0.000019207 0.000034986 0.000058692 6 7 0.000053403 0.000023084 0.000017881 7 7 -0.000012447 0.000037794 -0.000005815 8 7 0.000026519 -0.000021304 -0.000037816 9 7 -0.000035037 -0.000018183 0.000026315 10 6 -0.000002929 -0.000093314 0.000031011 11 6 -0.000010110 0.000067213 -0.000013916 12 6 -0.000006104 -0.000026174 0.000012858 13 6 0.000007147 0.000013824 -0.000083322 14 6 0.000005272 -0.000010165 0.000008121 15 6 0.000006171 -0.000025014 0.000062035 16 6 0.000004949 -0.000004986 0.000048289 17 6 0.000049210 0.000003855 0.000063904 18 6 -0.000032280 0.000022020 -0.000028477 19 6 -0.000032487 -0.000004603 -0.000020739 20 6 -0.000047944 -0.000013860 0.000000874 21 6 0.000047253 -0.000055255 0.000010404 22 6 0.000017745 -0.000037935 0.000033147 23 6 0.000073670 0.000013965 0.000007599 24 6 0.000002333 -0.000002640 -0.000026111 25 6 -0.000022198 0.000021081 -0.000004339 26 6 0.000000824 0.000015098 -0.000028498 27 6 -0.000009561 -0.000011950 0.000036909 28 6 -0.000037879 -0.000003797 -0.000024450 29 6 0.000025740 -0.000001090 0.000027467 30 6 0.000001096 -0.000010892 0.000022685 31 6 0.000054008 0.000046881 -0.000053249 32 1 0.000005843 -0.000015432 0.000018575 33 1 0.000006406 -0.000007312 -0.000010988 34 1 -0.000007258 -0.000002922 0.000004665 35 1 -0.000006766 0.000007495 0.000004231 36 1 -0.000011145 -0.000000521 -0.000013194 37 1 0.000000242 -0.000005599 -0.000007014 38 1 0.000004443 0.000010819 -0.000008146 39 1 0.000002616 0.000001299 -0.000004887 40 1 0.000007878 -0.000002190 -0.000001888 41 1 -0.000000150 0.000004295 0.000007351 42 1 -0.000013071 0.000010163 0.000015741 43 1 -0.000000401 0.000000668 -0.000008184 44 1 -0.000003835 0.000006992 0.000002971 45 1 -0.000000346 -0.000001233 0.000012108 46 1 -0.000012240 0.000001960 -0.000001794 47 1 0.000006303 0.000002137 -0.000004216 48 1 0.000003314 0.000006367 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093314 RMS 0.000026751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072496 RMS 0.000015004 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.72D-07 DEPred=-2.83D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00305 0.00427 0.00547 0.00733 Eigenvalues --- 0.00975 0.01087 0.01332 0.01579 0.01743 Eigenvalues --- 0.01772 0.01808 0.01857 0.01875 0.02101 Eigenvalues --- 0.02111 0.02124 0.02181 0.02187 0.02206 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02293 0.02315 0.02319 Eigenvalues --- 0.02332 0.02425 0.02474 0.02534 0.02582 Eigenvalues --- 0.02901 0.03343 0.03990 0.04926 0.05052 Eigenvalues --- 0.05533 0.05687 0.05747 0.05842 0.06066 Eigenvalues --- 0.06787 0.06927 0.08074 0.09336 0.12771 Eigenvalues --- 0.15427 0.15957 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16015 0.16051 0.16239 0.16455 0.16892 Eigenvalues --- 0.18313 0.18810 0.19555 0.22032 0.22399 Eigenvalues --- 0.22541 0.22780 0.23299 0.23694 0.24165 Eigenvalues --- 0.24514 0.24582 0.24688 0.24973 0.25009 Eigenvalues --- 0.25046 0.25340 0.25547 0.25630 0.27270 Eigenvalues --- 0.27906 0.28280 0.29097 0.29717 0.30681 Eigenvalues --- 0.31971 0.32652 0.33852 0.34605 0.34933 Eigenvalues --- 0.34975 0.35046 0.35146 0.35396 0.35896 Eigenvalues --- 0.35932 0.35934 0.36008 0.36032 0.36097 Eigenvalues --- 0.36181 0.36291 0.36369 0.36490 0.36569 Eigenvalues --- 0.37128 0.40804 0.41573 0.42148 0.42905 Eigenvalues --- 0.43516 0.45067 0.46035 0.46463 0.46886 Eigenvalues --- 0.47325 0.47957 0.48019 0.48253 0.48787 Eigenvalues --- 0.48959 0.49664 0.50108 0.50845 0.53229 Eigenvalues --- 0.53634 0.55117 0.55888 0.57490 0.61678 Eigenvalues --- 0.65738 0.66329 1.29671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.41400410D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41733 0.45684 -1.10574 0.28895 -0.18203 RFO-DIIS coefs: -0.02984 0.07601 0.09022 -0.01173 0.00000 Iteration 1 RMS(Cart)= 0.00281507 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000418 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 3.29476 -0.00007 0.00002 -0.00019 -0.00018 3.29458 R2 3.23207 0.00001 -0.00018 0.00009 -0.00009 3.23199 R3 2.55496 -0.00001 0.00001 -0.00003 -0.00001 2.55495 R4 2.53253 0.00004 0.00009 0.00001 0.00010 2.53263 R5 2.65758 0.00005 -0.00001 0.00009 0.00008 2.65766 R6 1.83607 0.00001 -0.00001 0.00001 0.00001 1.83607 R7 2.55139 0.00005 -0.00003 0.00007 0.00004 2.55143 R8 2.73083 0.00003 0.00009 0.00001 0.00009 2.73093 R9 2.53017 -0.00004 -0.00006 -0.00001 -0.00007 2.53010 R10 2.44756 0.00002 0.00005 -0.00001 0.00005 2.44761 R11 2.59995 -0.00003 0.00012 -0.00009 0.00003 2.59997 R12 2.49501 -0.00000 -0.00003 0.00001 -0.00001 2.49499 R13 2.49644 0.00002 0.00008 -0.00003 0.00005 2.49648 R14 2.55518 -0.00003 0.00007 -0.00008 -0.00001 2.55518 R15 2.19129 -0.00005 0.00003 -0.00004 -0.00001 2.19128 R16 2.93594 -0.00004 -0.00005 -0.00011 -0.00016 2.93578 R17 2.91662 0.00002 -0.00000 0.00004 0.00003 2.91665 R18 2.88456 -0.00002 -0.00011 0.00002 -0.00009 2.88448 R19 2.88373 0.00000 -0.00011 0.00005 -0.00005 2.88368 R20 2.83485 0.00001 -0.00006 0.00005 -0.00001 2.83484 R21 2.06054 0.00002 -0.00007 0.00009 0.00002 2.06057 R22 2.05696 0.00000 -0.00000 0.00001 0.00001 2.05697 R23 2.05124 0.00001 0.00004 -0.00001 0.00003 2.05127 R24 2.62669 0.00003 -0.00005 0.00005 -0.00000 2.62669 R25 2.63104 -0.00006 0.00004 -0.00009 -0.00005 2.63099 R26 2.05413 -0.00001 0.00003 -0.00003 -0.00000 2.05413 R27 2.05726 0.00002 0.00003 0.00002 0.00005 2.05731 R28 2.05687 0.00000 0.00002 -0.00001 0.00002 2.05688 R29 2.60846 0.00001 0.00007 -0.00002 0.00006 2.60852 R30 2.62315 0.00003 -0.00005 0.00007 0.00002 2.62318 R31 2.04019 0.00001 0.00001 -0.00000 0.00000 2.04019 R32 2.58615 0.00002 -0.00000 0.00004 0.00003 2.58618 R33 2.77124 -0.00000 -0.00007 0.00005 -0.00002 2.77122 R34 2.61404 -0.00002 -0.00011 0.00003 -0.00007 2.61397 R35 2.03881 -0.00001 -0.00001 -0.00000 -0.00002 2.03880 R36 2.61186 -0.00003 0.00006 -0.00007 -0.00001 2.61185 R37 2.04015 -0.00001 -0.00001 -0.00000 -0.00002 2.04014 R38 2.03543 0.00001 -0.00000 0.00001 0.00001 2.03544 R39 2.03391 -0.00001 -0.00001 -0.00000 -0.00002 2.03390 R40 2.64389 -0.00001 0.00004 -0.00003 0.00002 2.64391 R41 2.64328 -0.00004 -0.00009 0.00001 -0.00008 2.64320 R42 2.03533 0.00001 -0.00000 0.00001 0.00001 2.03534 R43 2.61000 -0.00000 0.00006 -0.00006 0.00000 2.61000 R44 2.04206 0.00001 -0.00003 0.00005 0.00001 2.04207 R45 2.61157 0.00002 0.00006 -0.00000 0.00005 2.61163 R46 2.04012 0.00001 0.00001 -0.00000 0.00001 2.04014 R47 2.64378 -0.00002 -0.00006 0.00000 -0.00005 2.64373 R48 2.04131 0.00000 -0.00003 0.00003 -0.00000 2.04130 R49 2.64147 -0.00002 0.00001 -0.00004 -0.00003 2.64144 R50 2.04158 0.00000 -0.00004 0.00003 -0.00002 2.04156 R51 2.69599 0.00003 0.00000 0.00005 0.00006 2.69605 A1 1.56018 0.00001 -0.00001 0.00004 0.00003 1.56021 A2 1.86441 0.00002 0.00007 0.00001 0.00008 1.86449 A3 2.09298 0.00002 -0.00009 0.00009 0.00001 2.09298 A4 1.91283 -0.00001 0.00002 -0.00002 -0.00000 1.91282 A5 2.26862 -0.00002 0.00011 -0.00013 -0.00003 2.26859 A6 1.95344 0.00000 -0.00006 0.00002 -0.00004 1.95340 A7 1.79039 0.00001 -0.00000 0.00001 0.00001 1.79040 A8 1.79159 0.00004 -0.00008 0.00008 0.00000 1.79159 A9 1.87188 0.00001 -0.00001 0.00010 0.00010 1.87198 A10 1.89704 0.00001 -0.00010 0.00008 -0.00001 1.89703 A11 1.92961 -0.00002 -0.00014 0.00006 -0.00008 1.92953 A12 1.92159 -0.00003 0.00002 -0.00014 -0.00012 1.92148 A13 1.91198 0.00001 0.00001 -0.00002 -0.00001 1.91197 A14 1.93083 0.00002 0.00019 -0.00008 0.00012 1.93095 A15 1.93893 -0.00001 0.00015 -0.00010 0.00005 1.93898 A16 1.94800 -0.00000 0.00007 0.00005 0.00012 1.94812 A17 1.85390 0.00001 -0.00017 0.00011 -0.00006 1.85385 A18 1.92343 0.00002 -0.00001 0.00014 0.00013 1.92357 A19 1.91292 -0.00000 0.00004 -0.00008 -0.00004 1.91288 A20 1.88442 -0.00002 -0.00009 -0.00013 -0.00023 1.88419 A21 1.92830 0.00003 -0.00002 0.00009 0.00007 1.92837 A22 1.90163 -0.00000 -0.00010 0.00011 0.00001 1.90165 A23 1.88107 -0.00001 0.00005 -0.00011 -0.00005 1.88102 A24 1.89132 -0.00002 -0.00019 0.00002 -0.00017 1.89115 A25 1.95423 -0.00001 0.00030 -0.00018 0.00012 1.95435 A26 1.90670 0.00001 -0.00005 0.00007 0.00003 1.90673 A27 2.13833 0.00001 0.00001 -0.00007 -0.00006 2.13826 A28 2.11110 -0.00002 0.00003 0.00003 0.00006 2.11116 A29 2.03376 0.00001 -0.00004 0.00005 0.00001 2.03376 A30 1.91714 -0.00001 0.00007 -0.00010 -0.00002 1.91712 A31 1.93002 0.00000 0.00006 -0.00002 0.00003 1.93006 A32 1.92159 0.00001 -0.00002 0.00007 0.00005 1.92163 A33 1.90169 -0.00000 -0.00006 -0.00001 -0.00007 1.90162 A34 1.89794 0.00000 -0.00002 0.00005 0.00003 1.89797 A35 1.89493 -0.00000 -0.00002 0.00001 -0.00001 1.89492 A36 1.98678 0.00000 0.00003 0.00001 0.00004 1.98682 A37 2.11755 -0.00005 -0.00019 -0.00010 -0.00029 2.11727 A38 2.17884 0.00004 0.00016 0.00009 0.00025 2.17909 A39 2.07531 0.00001 -0.00005 0.00000 -0.00004 2.07527 A40 2.04808 0.00000 -0.00005 0.00006 0.00001 2.04809 A41 2.15977 -0.00001 0.00010 -0.00007 0.00003 2.15980 A42 2.12927 -0.00000 -0.00003 0.00000 -0.00003 2.12924 A43 2.05988 0.00000 0.00011 -0.00004 0.00007 2.05995 A44 2.09402 -0.00000 -0.00008 0.00003 -0.00004 2.09397 A45 2.00004 0.00000 -0.00006 0.00002 -0.00004 2.00001 A46 2.07560 -0.00002 0.00008 -0.00005 0.00003 2.07563 A47 2.20753 0.00002 -0.00001 0.00002 0.00001 2.20754 A48 2.04401 -0.00000 -0.00009 0.00003 -0.00007 2.04395 A49 2.11350 -0.00000 -0.00001 -0.00002 -0.00003 2.11347 A50 2.12567 0.00001 0.00011 -0.00001 0.00010 2.12577 A51 2.06686 -0.00000 0.00003 -0.00002 0.00001 2.06687 A52 2.12231 0.00000 -0.00005 0.00004 -0.00001 2.12230 A53 2.09402 -0.00000 0.00002 -0.00002 0.00000 2.09402 A54 1.92599 -0.00002 0.00003 -0.00003 0.00000 1.92599 A55 2.14115 0.00003 -0.00012 0.00017 0.00005 2.14120 A56 2.21603 -0.00001 0.00008 -0.00014 -0.00006 2.21597 A57 1.92431 -0.00002 0.00011 -0.00009 0.00001 1.92432 A58 2.10744 0.00001 -0.00019 0.00012 -0.00006 2.10738 A59 2.25143 0.00001 0.00008 -0.00003 0.00005 2.25148 A60 2.06731 -0.00000 0.00003 -0.00002 0.00001 2.06732 A61 2.08318 -0.00001 -0.00008 0.00001 -0.00006 2.08312 A62 2.13270 0.00001 0.00004 0.00001 0.00005 2.13275 A63 2.12402 0.00002 0.00003 -0.00001 0.00002 2.12404 A64 2.08436 -0.00001 0.00008 0.00000 0.00008 2.08443 A65 2.07481 -0.00001 -0.00011 0.00001 -0.00010 2.07471 A66 2.00377 -0.00003 0.00003 -0.00005 -0.00001 2.00375 A67 2.12312 0.00002 0.00004 0.00001 0.00005 2.12317 A68 2.15628 0.00001 -0.00007 0.00003 -0.00004 2.15624 A69 2.10850 0.00001 0.00005 -0.00000 0.00005 2.10855 A70 2.09959 -0.00000 0.00008 -0.00001 0.00006 2.09965 A71 2.07508 -0.00000 -0.00013 0.00002 -0.00011 2.07497 A72 2.10897 -0.00000 0.00011 -0.00005 0.00006 2.10903 A73 2.07360 -0.00001 0.00005 -0.00002 0.00002 2.07363 A74 2.10061 0.00001 -0.00016 0.00007 -0.00008 2.10052 A75 2.09036 0.00001 -0.00000 0.00005 0.00005 2.09040 A76 2.09981 -0.00000 -0.00005 0.00001 -0.00003 2.09977 A77 2.09302 -0.00001 0.00005 -0.00006 -0.00001 2.09301 A78 2.08984 0.00002 -0.00004 0.00007 0.00003 2.08987 A79 2.10080 -0.00000 -0.00001 -0.00002 -0.00003 2.10077 A80 2.09255 -0.00001 0.00006 -0.00006 0.00000 2.09255 A81 2.09389 -0.00003 -0.00001 -0.00008 -0.00008 2.09381 A82 2.09405 0.00002 0.00000 0.00006 0.00006 2.09411 A83 2.09525 0.00000 0.00000 0.00002 0.00002 2.09527 A84 3.14206 -0.00002 -0.00064 0.00047 -0.00017 3.14188 A85 3.14172 0.00002 -0.00005 0.00067 0.00062 3.14234 D1 0.00585 -0.00001 -0.00015 -0.00006 -0.00021 0.00564 D2 -3.13056 -0.00000 -0.00007 0.00008 0.00001 -3.13055 D3 -0.00529 0.00001 0.00016 0.00011 0.00027 -0.00502 D4 3.13729 -0.00000 0.00059 -0.00016 0.00043 3.13772 D5 -2.89010 0.00001 0.00024 0.00008 0.00032 -2.88978 D6 -0.81302 -0.00001 0.00021 0.00002 0.00023 -0.81278 D7 1.30945 -0.00000 0.00030 0.00002 0.00032 1.30977 D8 3.02794 -0.00001 0.00015 -0.00031 -0.00016 3.02778 D9 0.01443 -0.00001 -0.00017 0.00016 -0.00001 0.01442 D10 -1.01121 0.00000 -0.00045 0.00011 -0.00034 -1.01155 D11 1.06470 -0.00000 -0.00076 0.00026 -0.00050 1.06420 D12 3.13174 0.00000 -0.00084 0.00035 -0.00049 3.13125 D13 1.97269 -0.00000 -0.00008 -0.00045 -0.00053 1.97216 D14 -2.23458 -0.00001 -0.00039 -0.00030 -0.00069 -2.23527 D15 -0.16755 -0.00001 -0.00047 -0.00021 -0.00068 -0.16822 D16 -0.02081 0.00001 0.00021 -0.00017 0.00004 -0.02077 D17 3.12706 0.00000 0.00001 -0.00003 -0.00002 3.12704 D18 -3.01742 0.00001 -0.00013 0.00034 0.00022 -3.01720 D19 0.13045 0.00001 -0.00032 0.00048 0.00016 0.13061 D20 -0.00464 0.00000 0.00010 -0.00001 0.00010 -0.00454 D21 3.13156 -0.00000 0.00001 -0.00015 -0.00014 3.13142 D22 0.00041 0.00000 0.00002 0.00009 0.00012 0.00053 D23 -3.13878 0.00000 -0.00037 0.00010 -0.00027 -3.13905 D24 -0.00380 0.00000 0.00007 -0.00010 -0.00003 -0.00383 D25 3.13256 0.00000 0.00007 -0.00007 -0.00000 3.13256 D26 0.01706 -0.00001 -0.00015 0.00010 -0.00006 0.01700 D27 -3.13114 -0.00000 0.00006 -0.00005 0.00001 -3.13114 D28 -0.00813 0.00000 0.00005 0.00001 0.00005 -0.00807 D29 3.13880 0.00000 0.00005 -0.00002 0.00003 3.13883 D30 -0.92644 0.00000 0.00054 0.00002 0.00056 -0.92588 D31 1.22789 0.00002 0.00069 0.00017 0.00086 1.22875 D32 -3.00554 0.00001 0.00052 0.00010 0.00062 -3.00492 D33 -2.98764 -0.00000 0.00065 -0.00007 0.00058 -2.98705 D34 -0.83330 0.00002 0.00080 0.00008 0.00088 -0.83242 D35 1.21645 0.00000 0.00062 0.00002 0.00064 1.21709 D36 1.16848 -0.00001 0.00038 0.00013 0.00052 1.16900 D37 -2.96037 0.00001 0.00053 0.00029 0.00082 -2.95956 D38 -0.91063 -0.00001 0.00036 0.00022 0.00058 -0.91005 D39 1.28843 -0.00001 -0.00013 0.00008 -0.00005 1.28838 D40 -0.79374 -0.00001 0.00012 -0.00013 -0.00001 -0.79374 D41 -2.89789 -0.00001 0.00012 -0.00012 0.00000 -2.89788 D42 -2.94914 -0.00000 -0.00018 0.00018 -0.00001 -2.94914 D43 1.25188 -0.00000 0.00007 -0.00003 0.00004 1.25192 D44 -0.85227 0.00000 0.00007 -0.00002 0.00005 -0.85222 D45 -0.83329 0.00001 -0.00002 0.00000 -0.00002 -0.83331 D46 -2.91546 0.00000 0.00023 -0.00020 0.00003 -2.91543 D47 1.26358 0.00001 0.00023 -0.00019 0.00004 1.26362 D48 -3.03996 0.00000 0.00006 0.00001 0.00007 -3.03990 D49 0.10150 0.00000 0.00010 -0.00005 0.00006 0.10156 D50 1.18396 -0.00001 0.00014 -0.00014 -0.00000 1.18396 D51 -1.95776 -0.00001 0.00018 -0.00019 -0.00001 -1.95777 D52 -0.93756 0.00001 -0.00002 0.00010 0.00007 -0.93749 D53 2.20390 0.00000 0.00002 0.00004 0.00006 2.20397 D54 1.12589 -0.00000 0.00005 0.00016 0.00021 1.12610 D55 -0.97368 0.00000 0.00005 0.00025 0.00029 -0.97339 D56 -3.06770 -0.00000 0.00005 0.00021 0.00026 -3.06744 D57 -1.04245 -0.00001 -0.00014 0.00006 -0.00008 -1.04252 D58 3.14117 -0.00000 -0.00015 0.00015 0.00001 3.14118 D59 1.04715 -0.00001 -0.00014 0.00011 -0.00003 1.04712 D60 -3.11392 0.00000 -0.00005 0.00019 0.00014 -3.11378 D61 1.06970 0.00001 -0.00005 0.00028 0.00023 1.06992 D62 -1.02432 0.00000 -0.00005 0.00024 0.00019 -1.02413 D63 1.84259 0.00001 0.00183 -0.00007 0.00176 1.84435 D64 -1.29323 0.00001 0.00192 0.00009 0.00201 -1.29122 D65 -2.27750 0.00000 0.00206 -0.00005 0.00200 -2.27550 D66 0.86986 0.00001 0.00215 0.00011 0.00226 0.87212 D67 -0.18867 0.00000 0.00205 -0.00015 0.00190 -0.18677 D68 2.95870 0.00001 0.00214 0.00001 0.00215 2.96085 D69 0.00577 -0.00000 0.00014 -0.00020 -0.00007 0.00570 D70 3.13887 -0.00000 0.00012 -0.00011 0.00001 3.13889 D71 -3.13570 -0.00000 0.00009 -0.00015 -0.00006 -3.13576 D72 -0.00260 0.00000 0.00008 -0.00005 0.00002 -0.00258 D73 -3.14066 0.00000 -0.00005 0.00007 0.00002 -3.14064 D74 0.00738 0.00000 0.00001 0.00003 0.00004 0.00743 D75 0.00082 -0.00000 -0.00001 0.00002 0.00001 0.00083 D76 -3.13433 0.00000 0.00005 -0.00002 0.00003 -3.13429 D77 3.13579 0.00000 -0.00008 0.00011 0.00003 3.13583 D78 -0.00299 0.00000 -0.00006 0.00009 0.00004 -0.00295 D79 0.00256 -0.00000 -0.00006 0.00002 -0.00004 0.00252 D80 -3.13621 -0.00000 -0.00004 -0.00000 -0.00004 -3.13625 D81 0.00084 0.00000 -0.00007 0.00005 -0.00002 0.00082 D82 -3.14057 -0.00000 0.00012 -0.00012 -0.00000 -3.14057 D83 3.13586 -0.00000 -0.00013 0.00009 -0.00004 3.13582 D84 -0.00555 -0.00000 0.00005 -0.00008 -0.00003 -0.00557 D85 0.00398 -0.00001 -0.00014 -0.00014 -0.00028 0.00370 D86 -3.13869 0.00000 -0.00062 0.00016 -0.00046 -3.13915 D87 -3.14023 -0.00001 0.00030 -0.00014 0.00015 -3.14008 D88 0.00028 0.00000 -0.00019 0.00016 -0.00003 0.00025 D89 -3.06205 -0.00001 -0.00448 -0.00015 -0.00462 -3.06668 D90 0.07917 -0.00001 -0.00463 0.00003 -0.00460 0.07457 D91 0.08226 -0.00001 -0.00493 -0.00014 -0.00507 0.07719 D92 -3.05970 -0.00001 -0.00508 0.00003 -0.00504 -3.06474 D93 -3.14135 0.00000 -0.00001 0.00002 0.00001 -3.14135 D94 -0.00073 0.00000 -0.00002 0.00006 0.00003 -0.00069 D95 -0.00260 0.00000 -0.00004 0.00004 0.00001 -0.00259 D96 3.13803 0.00000 -0.00004 0.00008 0.00003 3.13806 D97 3.13972 -0.00000 0.00008 -0.00006 0.00002 3.13974 D98 -0.00090 -0.00000 0.00009 -0.00009 -0.00001 -0.00090 D99 -0.00205 0.00000 -0.00010 0.00011 0.00001 -0.00205 D100 3.14051 0.00000 -0.00009 0.00008 -0.00002 3.14050 D101 -3.13921 -0.00000 -0.00036 0.00011 -0.00025 -3.13946 D102 0.00831 -0.00000 -0.00063 0.00009 -0.00054 0.00777 D103 0.00274 -0.00000 -0.00021 -0.00006 -0.00027 0.00248 D104 -3.13292 -0.00000 -0.00048 -0.00008 -0.00056 -3.13349 D105 3.14014 -0.00000 0.00030 -0.00012 0.00019 3.14033 D106 0.00022 0.00000 0.00029 -0.00010 0.00018 0.00040 D107 -0.00181 0.00000 0.00016 0.00005 0.00021 -0.00160 D108 3.14146 0.00000 0.00014 0.00007 0.00021 -3.14152 D109 -0.00195 0.00000 0.00011 0.00005 0.00016 -0.00179 D110 -3.14033 -0.00000 -0.00003 -0.00000 -0.00003 -3.14036 D111 3.13380 0.00000 0.00038 0.00007 0.00045 3.13425 D112 -0.00458 0.00000 0.00024 0.00002 0.00026 -0.00432 D113 0.00009 -0.00000 -0.00001 -0.00003 -0.00004 0.00005 D114 -3.14086 0.00000 -0.00010 0.00004 -0.00006 -3.14092 D115 3.13998 -0.00000 0.00001 -0.00005 -0.00003 3.13995 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00018 -0.00000 0.00004 -0.00003 0.00002 0.00020 D118 -3.13984 -0.00000 -0.00002 -0.00007 -0.00009 -3.13992 D119 3.13858 0.00000 0.00018 0.00002 0.00020 3.13878 D120 -0.00144 -0.00000 0.00011 -0.00002 0.00010 -0.00134 D121 0.00074 0.00000 -0.00009 0.00002 -0.00008 0.00067 D122 3.14076 0.00000 -0.00003 0.00006 0.00003 3.14079 D123 -3.14149 -0.00000 -0.00000 -0.00005 -0.00006 -3.14155 D124 -0.00148 0.00000 0.00006 -0.00001 0.00005 -0.00143 Item Value Threshold Converged? Maximum Force 0.000072 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.016041 0.000006 NO RMS Displacement 0.002815 0.000004 NO Predicted change in Energy=-2.404630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747020 -1.562144 2.601120 2 9 0 -3.558333 -0.954592 1.729600 3 9 0 -6.922058 -0.959043 -1.515109 4 8 0 -0.782125 0.323402 -1.209174 5 7 0 -2.191831 1.986078 0.815701 6 7 0 1.565182 -1.041273 0.234367 7 7 0 -1.983763 2.729374 -0.292063 8 7 0 -3.807153 3.455366 0.811409 9 7 0 8.666722 0.759441 -1.747304 10 6 0 -1.503920 -0.181146 -0.112663 11 6 0 -0.862972 -1.542478 0.273949 12 6 0 -1.381800 0.814554 1.060295 13 6 0 -2.968238 -0.394126 -0.487237 14 6 0 -0.774340 -2.470600 -0.934081 15 6 0 0.493485 -1.360154 0.888102 16 6 0 -3.929689 -0.773085 0.442313 17 6 0 -3.406113 -0.214094 -1.796529 18 6 0 2.658542 -0.932030 1.062368 19 6 0 -5.260401 -0.969623 0.132487 20 6 0 -4.732535 -0.400784 -2.160729 21 6 0 -3.287418 2.422140 1.449827 22 6 0 2.399325 -1.177935 2.383450 23 6 0 -5.636255 -0.775768 -1.184532 24 6 0 3.955844 -0.572933 0.480496 25 6 0 -2.977486 3.597497 -0.246767 26 6 0 5.121882 -0.532147 1.252609 27 6 0 4.036147 -0.262554 -0.880986 28 6 0 6.333858 -0.189043 0.686065 29 6 0 5.243386 0.081170 -1.459250 30 6 0 6.400928 0.120125 -0.676697 31 6 0 7.650849 0.473147 -1.267041 32 1 0 -1.516423 -1.983781 1.027099 33 1 0 -0.339658 1.116878 1.146188 34 1 0 -1.706193 0.377592 1.999501 35 1 0 -0.101527 -2.047684 -1.675720 36 1 0 -1.756009 -2.607510 -1.384418 37 1 0 -0.393281 -3.444019 -0.630791 38 1 0 -1.026353 1.259418 -1.300003 39 1 0 -2.677999 0.073687 -2.539909 40 1 0 -5.971946 -1.259246 0.889993 41 1 0 -5.064916 -0.260299 -3.178232 42 1 0 -3.654936 1.968349 2.354906 43 1 0 3.074119 -1.155842 3.221644 44 1 0 -3.099312 4.356892 -1.000770 45 1 0 5.087680 -0.774943 2.305042 46 1 0 3.135763 -0.294278 -1.475818 47 1 0 7.229323 -0.161238 1.289578 48 1 0 5.296524 0.320095 -2.511506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434494 0.000000 3 F 8.724783 4.673628 0.000000 4 O 4.517954 4.239928 6.279891 0.000000 5 N 4.941097 3.368988 6.039989 2.975211 0.000000 6 N 2.557775 5.337944 8.666064 3.075061 4.859830 7 N 5.851907 4.487538 6.283870 2.841431 1.350156 8 N 7.008492 4.511398 5.882375 4.800286 2.183596 9 N 9.328463 12.824926 15.684933 9.474198 11.224161 10 C 3.786622 2.865793 5.650504 1.406375 2.456001 11 C 2.829874 3.119215 6.344576 2.384889 3.809208 12 C 3.543263 2.883599 6.361825 2.398193 1.445145 13 C 4.970449 2.361504 4.124117 2.411458 2.822379 14 C 3.954425 4.140544 6.357424 2.807523 4.993296 15 C 1.743419 4.158104 7.805548 2.976593 4.291088 16 C 5.211015 1.352020 3.580552 3.719792 3.282156 17 C 6.197183 3.606258 3.604998 2.742116 3.624774 18 C 2.533518 6.252619 9.921290 4.309779 5.665890 19 C 6.521836 2.334102 2.340040 4.850456 4.314983 20 C 7.351836 4.101233 2.349997 4.127425 4.583822 21 C 5.785904 3.399115 5.782201 4.213250 1.338871 22 C 1.710295 5.997591 10.106179 5.028179 5.792023 23 C 7.462958 3.583560 1.340209 4.977083 4.846935 24 C 3.971414 7.626846 11.066177 5.109477 6.667443 25 C 6.971678 4.996491 6.158766 4.057775 2.083930 26 C 4.692418 8.703569 12.365233 6.453654 7.747435 27 C 4.963099 8.060410 10.998612 4.864854 6.835408 28 C 6.063465 9.976497 13.459472 7.381853 8.799735 29 C 6.277292 9.418695 12.209962 6.035561 8.005406 30 C 6.748391 10.302047 13.392890 7.205630 8.918775 31 C 8.171165 11.690341 14.645215 8.434502 10.173747 32 H 2.788996 2.392098 6.060841 3.295937 4.032449 33 H 3.236487 3.871850 7.397293 2.524502 2.072505 34 H 3.184773 2.297386 6.429955 3.339526 2.055348 35 H 4.387157 4.973989 6.908732 2.510564 5.181485 36 H 4.821044 3.959497 5.424258 3.093445 5.111899 37 H 3.909858 4.667574 7.041452 3.831342 5.900260 38 H 5.130772 4.526727 6.302949 0.971609 2.522414 39 H 6.390373 4.478957 4.486511 2.329710 3.892777 40 H 6.940044 2.573573 2.603335 5.817690 4.982662 41 H 8.299054 5.180603 2.589053 4.749757 5.408542 42 H 5.648205 2.990639 5.849849 4.864315 2.123710 43 H 2.442442 6.801185 11.063413 6.057304 6.587143 44 H 7.924826 5.989782 6.567884 4.656376 3.121514 45 H 4.421388 8.667003 12.604017 6.928974 7.926705 46 H 4.892341 7.451285 10.079842 3.975233 6.231720 47 H 6.760395 10.825736 14.448680 8.406066 9.674382 48 H 7.097869 9.900520 12.325694 6.216595 8.361893 6 7 8 9 10 6 N 0.000000 7 N 5.204798 0.000000 8 N 7.029561 2.251547 0.000000 9 N 7.589562 10.928457 13.015858 0.000000 10 C 3.206187 2.955260 4.402614 10.344017 0.000000 11 C 2.479658 4.452557 5.825419 10.009963 1.553547 12 C 3.579240 2.420283 3.594185 10.433525 1.543426 13 C 4.635883 3.280783 4.148355 11.759710 1.526399 14 C 2.980203 5.377233 6.881989 10.011400 2.539413 15 C 1.295218 4.924814 6.456826 8.845329 2.526107 16 C 5.505341 4.073470 4.246298 12.876825 2.557880 17 C 5.433465 3.598681 4.519636 12.112123 2.540636 18 C 1.375846 6.065588 7.817763 6.844966 4.389830 19 C 6.826720 4.959757 4.706740 14.159380 3.846161 20 C 6.768158 4.565693 4.955788 13.455747 3.829722 21 C 6.084431 2.197291 1.321082 12.485498 3.521269 22 C 2.309335 6.452666 7.903110 7.752213 4.739144 23 C 7.344689 5.140352 5.023136 14.396135 4.310298 24 C 2.448507 6.839665 8.752189 5.378725 5.505847 25 C 6.510416 1.320293 1.352141 12.078648 4.058020 26 C 3.734453 7.969550 9.788901 4.820121 6.774099 27 C 2.820653 6.748169 8.843330 4.820498 5.593683 28 C 4.865244 8.868862 10.776712 3.501879 7.878375 29 C 4.202071 7.785049 9.922365 3.501750 6.885364 30 C 5.056019 8.789720 10.841735 2.586260 7.930669 31 C 6.448491 9.943183 12.020790 1.159574 9.250431 32 H 3.318590 4.916546 5.905784 10.905000 2.132770 33 H 3.019511 2.715105 4.195727 9.466516 2.150599 34 H 3.978791 3.295328 3.911302 11.035476 2.194161 35 H 2.727493 5.317670 7.085269 9.206914 2.809594 36 H 4.012964 5.452288 6.766632 10.959077 2.751027 37 H 3.218270 6.383976 7.831729 10.049842 3.485443 38 H 3.789925 2.023202 4.124693 9.716262 1.926933 39 H 5.190793 3.547879 4.893064 11.393031 2.708306 40 H 7.568729 5.762981 5.188456 15.010697 4.704347 41 H 7.497596 5.173163 5.595120 13.843601 4.699433 42 H 6.387812 3.221556 2.148668 13.042731 3.916133 43 H 3.348707 7.281704 8.626956 7.722432 5.746832 44 H 7.240391 2.096552 2.144244 12.326334 4.891605 45 H 4.094706 8.308459 9.962153 5.620087 7.046068 46 H 2.439151 6.062450 8.215553 5.636979 4.837111 47 H 5.828415 9.784589 11.623780 3.483735 8.845123 48 H 4.828670 7.983303 10.185707 3.483570 7.228535 11 12 13 14 15 11 C 0.000000 12 C 2.538331 0.000000 13 C 2.516001 2.524391 0.000000 14 C 1.525976 3.890859 3.053622 0.000000 15 C 1.500133 2.876752 3.848155 2.482100 0.000000 16 C 3.166239 3.065002 1.389986 3.838262 4.484177 17 C 3.538227 3.649302 1.392262 3.572376 4.871095 18 C 3.659960 4.401695 5.860995 4.258836 2.213850 19 C 4.436841 4.368943 2.443208 4.849253 5.816414 20 C 4.712180 4.804110 2.431741 4.632075 6.125932 21 C 4.793623 2.523380 3.432993 5.994788 5.377407 22 C 3.901983 4.474110 6.137258 4.769606 2.429300 23 C 5.049677 5.066434 2.783915 5.154939 6.497001 24 C 4.919722 5.545424 6.993668 5.289311 3.574044 25 C 5.582263 3.464014 3.998870 6.492154 6.157424 26 C 6.147928 6.644432 8.276241 6.580627 4.715986 27 C 5.193597 5.855159 7.016678 5.293304 4.109119 28 C 7.334575 7.789650 9.378043 7.639166 5.960058 29 C 6.551932 7.125942 8.282601 6.557465 5.490814 30 C 7.512138 8.004389 9.385181 7.632992 6.287902 31 C 8.883836 9.333906 10.682943 8.930863 7.696331 32 H 1.090405 2.801768 2.632106 2.152652 2.109019 33 H 2.847250 1.088502 3.443928 4.169708 2.626104 34 H 2.715736 1.085484 2.893471 4.193621 3.015552 35 H 2.153193 4.161405 3.516359 1.086997 2.720279 36 H 2.163791 4.222224 2.678339 1.088679 3.432268 37 H 2.157550 4.687471 3.994103 1.088455 2.726881 38 H 3.217862 2.428014 2.676885 3.756387 3.736291 39 H 3.718078 3.897497 2.125218 3.560337 4.885229 40 H 5.153770 5.039751 3.415765 5.640012 6.466218 41 H 5.587295 5.717146 3.414003 5.322658 6.974279 42 H 4.944831 2.859092 3.759071 6.230533 5.517232 43 H 4.933465 5.330019 7.130645 5.814575 3.485231 44 H 6.436513 4.443647 4.780488 7.212808 7.011466 45 H 6.334406 6.777172 8.534615 6.908722 4.843224 46 H 4.539776 5.298090 6.184343 4.507634 3.702141 47 H 8.271915 8.669267 10.353819 8.621858 6.853474 48 H 7.011942 7.589616 8.538974 6.865248 6.119621 16 17 18 19 20 16 C 0.000000 17 C 2.366225 0.000000 18 C 6.619253 6.743053 0.000000 19 C 1.380368 2.780344 7.973440 0.000000 20 C 2.749363 1.388124 8.080754 2.420963 0.000000 21 C 3.411313 4.183616 6.837764 4.139095 4.805557 22 C 6.632370 7.218333 1.368547 7.986341 8.492170 23 C 2.357753 2.379821 8.595151 1.383251 1.382130 24 C 7.888165 7.714404 1.466465 9.231341 9.082601 25 C 4.525871 4.136872 7.348146 5.119973 4.767568 26 C 9.090961 9.062291 2.502828 10.451692 10.429654 27 C 8.091126 7.498520 2.474392 9.378320 8.862654 28 C 10.283041 10.051415 3.768499 11.633685 11.428654 29 C 9.406966 8.661107 3.750540 10.675549 10.012160 30 C 10.429366 9.876426 4.258736 11.740057 11.244007 31 C 11.772165 11.090946 5.685403 13.066777 12.446310 32 H 2.762537 3.830874 4.305549 3.980731 4.797031 33 H 4.117733 4.453563 3.632389 5.440110 5.704066 34 H 2.948360 4.201151 4.652337 4.234752 5.203088 35 H 4.556917 3.781129 4.044723 5.571877 4.939003 36 H 3.380377 2.936174 5.318106 4.155049 3.785763 37 H 4.559784 4.568207 4.300057 5.513083 5.516440 38 H 3.949189 2.842716 4.895068 4.994779 4.151253 39 H 3.343262 1.079621 6.516634 3.859922 2.142433 40 H 2.146528 3.859177 8.638408 1.078885 3.402940 41 H 3.828842 2.159366 8.836611 3.391491 1.079595 42 H 3.353947 4.696742 7.067026 4.018501 5.212003 43 H 7.544834 8.249992 2.210265 8.890546 9.512303 44 H 5.393392 4.649868 8.085921 5.858869 5.162209 45 H 9.207753 9.448913 2.733062 10.575475 10.794430 46 H 7.336832 6.550224 2.660236 8.575448 7.898770 47 H 11.207844 11.074266 4.640883 12.569231 12.451829 48 H 9.749005 8.748282 4.615121 10.959140 10.061051 21 22 23 24 25 21 C 0.000000 22 C 6.794942 0.000000 23 C 4.762719 8.801294 0.000000 24 C 7.897778 2.531800 9.737649 0.000000 25 C 2.087092 7.657211 5.203259 8.123575 0.000000 26 C 8.915326 3.017973 11.033427 1.399095 9.214220 27 C 8.140938 3.764791 9.690763 1.398720 8.030771 28 C 9.998528 4.397678 12.129591 2.417557 10.095008 29 C 9.312222 4.943720 10.916794 2.418312 9.023159 30 C 10.182604 5.202143 12.081154 2.792466 10.011574 31 C 11.437903 6.605351 13.345925 4.219151 11.124928 32 H 4.767311 4.221630 4.829453 5.677585 5.908308 33 H 3.238085 3.781403 6.088374 4.663683 3.879682 34 H 2.642458 4.407081 5.187840 5.938816 4.126705 35 H 6.316508 4.846399 5.700197 4.825600 6.494700 36 H 5.972900 5.788551 4.295525 6.343711 6.425602 37 H 6.864169 4.692487 5.908889 5.328506 7.510562 38 H 3.745116 5.589614 5.040487 5.599105 3.222241 39 H 4.669540 7.182286 3.363019 7.317707 4.214905 40 H 4.590502 8.503834 2.156408 9.959905 5.817815 41 H 5.636834 9.353569 2.137048 9.739514 5.275740 42 H 1.077109 6.823049 4.897288 8.239872 3.143527 43 H 7.510689 1.076292 9.768800 2.937875 8.440737 44 H 3.127951 8.504250 5.728355 8.733416 1.077053 45 H 9.005276 2.719522 11.277406 2.156577 9.522440 46 H 7.562775 4.027051 8.790050 2.139473 7.350394 47 H 10.830575 5.055602 13.115714 3.397024 10.984871 48 H 9.684772 5.882044 11.067404 3.398088 9.183118 26 27 28 29 30 26 C 0.000000 27 C 2.409093 0.000000 28 C 1.381151 2.782181 0.000000 29 C 2.783003 1.382013 2.421678 0.000000 30 C 2.404920 2.404239 1.399001 1.397788 0.000000 31 C 3.708764 3.708957 2.446954 2.446726 1.426686 32 H 6.798911 6.118370 8.060044 7.492728 8.367425 33 H 5.706052 5.015968 6.815641 6.247510 7.053505 34 H 6.928787 6.456119 8.166310 7.768364 8.541297 35 H 6.177052 4.575876 7.102588 5.757341 6.926714 36 H 7.652871 6.269078 8.693782 7.498409 8.629976 37 H 6.514846 5.459318 7.588371 6.699650 7.672451 38 H 6.893934 5.302913 7.759846 6.381477 7.539961 39 H 8.694157 6.924221 9.575463 7.994761 9.268259 40 H 11.123542 10.212330 12.353936 11.536868 12.547717 41 H 11.112025 9.386516 12.036192 10.456222 11.741719 42 H 9.192392 8.637169 10.354486 9.863537 10.664284 43 H 2.908509 4.307555 4.241434 5.305345 5.281365 44 H 9.826926 8.501083 10.606396 9.385766 10.407199 45 H 1.080617 3.393970 2.125400 3.863556 3.378836 46 H 3.383129 1.079594 3.861687 2.140866 3.386979 47 H 2.140152 3.862381 1.080212 3.399818 2.152124 48 H 3.863338 2.141641 3.399962 1.080347 2.150865 31 32 33 34 35 31 C 0.000000 32 H 9.764142 0.000000 33 H 8.371754 3.318590 0.000000 34 H 9.911290 2.560793 1.772598 0.000000 35 H 8.162166 3.051434 4.246684 4.686595 0.000000 36 H 9.899152 2.502370 4.720284 4.512674 1.770755 37 H 8.969784 2.478375 4.895131 4.821503 1.768261 38 H 8.712815 4.021680 2.544743 3.482316 3.454475 39 H 10.414646 4.278549 4.488139 4.652204 3.447499 40 H 13.900882 4.516130 6.118355 4.701796 6.454946 41 H 12.879490 5.766021 6.551739 6.204582 5.485209 42 H 11.965572 4.685685 3.630024 2.540555 6.708293 43 H 6.614254 5.155055 4.596373 5.166860 5.904599 44 H 11.433300 6.842655 4.766846 5.174673 7.103582 45 H 4.570267 6.834369 5.863269 6.897710 6.662898 46 H 4.584597 5.546337 4.576552 5.997816 3.687064 47 H 2.667664 8.937485 7.677475 8.979855 8.129763 48 H 2.667389 8.015349 6.766102 8.330099 5.953476 36 37 38 39 40 36 H 0.000000 37 H 1.767691 0.000000 38 H 3.936071 4.792801 0.000000 39 H 3.061705 4.608570 2.381440 0.000000 40 H 4.976432 6.181223 5.966459 4.938727 0.000000 41 H 4.435767 6.200782 4.706089 2.493266 4.286146 42 H 6.207008 6.989028 4.557454 5.338854 4.234605 43 H 6.830321 5.665675 6.564499 8.233717 9.342301 44 H 7.103136 8.265210 3.739124 4.570809 6.585440 45 H 7.987897 6.766388 7.383520 9.192360 11.160297 46 H 5.411916 4.805111 4.446132 5.921783 9.459312 47 H 9.688690 8.518718 8.768146 10.624273 13.252879 48 H 7.718771 7.076688 6.506062 7.978379 11.876149 41 42 43 44 45 41 H 0.000000 42 H 6.129480 0.000000 43 H 10.392511 7.469404 0.000000 44 H 5.470227 4.156251 9.291409 0.000000 45 H 11.550166 9.163049 2.244921 10.212295 0.000000 46 H 8.375590 8.118345 4.776216 7.793280 4.282046 47 H 13.081263 11.141686 4.689119 11.503908 2.448354 48 H 10.399078 10.321208 6.323486 9.437591 4.943870 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.473660 4.291343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899946 0.0620300 0.0603237 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3717564276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3319415074 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000067 -0.000098 0.000157 Rot= 1.000000 -0.000150 -0.000003 0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2802 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2327 2220. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906544 A.U. after 7 cycles NFock= 7 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 -0.000032187 -0.000004254 -0.000055983 2 9 -0.000011302 -0.000001896 -0.000006880 3 9 -0.000003743 -0.000000557 0.000002985 4 8 -0.000009456 0.000016524 -0.000020992 5 7 0.000024091 0.000008590 0.000032011 6 7 0.000039279 0.000001449 0.000020407 7 7 0.000002257 0.000019598 -0.000009704 8 7 0.000033378 -0.000027375 -0.000017229 9 7 -0.000027947 0.000009154 0.000018375 10 6 0.000008074 -0.000046699 0.000015194 11 6 -0.000008654 0.000041829 0.000002741 12 6 -0.000017924 0.000002600 0.000009984 13 6 -0.000007459 0.000014962 -0.000060551 14 6 0.000005515 -0.000020807 -0.000014160 15 6 0.000009960 0.000003811 0.000039064 16 6 -0.000017200 -0.000013954 0.000041779 17 6 0.000030955 0.000004561 0.000039379 18 6 -0.000046803 0.000001988 -0.000025275 19 6 0.000012878 0.000000807 0.000005588 20 6 -0.000032783 -0.000012752 0.000006365 21 6 0.000003290 -0.000032243 0.000012867 22 6 0.000025389 -0.000010708 0.000030048 23 6 0.000017601 0.000010348 -0.000031817 24 6 0.000020301 -0.000000192 -0.000004886 25 6 -0.000033318 0.000016730 0.000002721 26 6 0.000010573 0.000006232 -0.000017105 27 6 -0.000005941 0.000002893 -0.000014354 28 6 -0.000033518 -0.000004958 0.000003816 29 6 0.000005891 -0.000001700 0.000031678 30 6 0.000002176 0.000015078 -0.000002431 31 6 0.000035526 -0.000008692 -0.000031878 32 1 0.000006777 -0.000016483 0.000007727 33 1 0.000001429 -0.000002241 -0.000003354 34 1 -0.000004509 -0.000008844 -0.000006533 35 1 -0.000002245 0.000006630 0.000001077 36 1 0.000000052 0.000002182 -0.000003701 37 1 -0.000001440 -0.000000076 -0.000007620 38 1 -0.000000495 0.000002317 -0.000000627 39 1 0.000005075 0.000003327 0.000001539 40 1 0.000000337 -0.000003008 -0.000001869 41 1 -0.000002730 0.000004538 0.000002561 42 1 -0.000008299 0.000009365 0.000011898 43 1 0.000004004 0.000001343 -0.000008224 44 1 0.000001209 0.000003494 0.000002051 45 1 -0.000000800 -0.000002704 0.000006810 46 1 -0.000005720 -0.000000148 0.000003511 47 1 0.000006793 0.000002470 -0.000001727 48 1 0.000001664 0.000007469 -0.000005277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060551 RMS 0.000017828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043623 RMS 0.000009631 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.63D-07 DEPred=-2.40D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00273 0.00430 0.00578 0.00727 Eigenvalues --- 0.00981 0.01087 0.01333 0.01583 0.01729 Eigenvalues --- 0.01767 0.01794 0.01856 0.02007 0.02108 Eigenvalues --- 0.02118 0.02177 0.02187 0.02195 0.02219 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02291 0.02314 0.02315 0.02329 Eigenvalues --- 0.02345 0.02433 0.02464 0.02536 0.02577 Eigenvalues --- 0.03066 0.03369 0.03981 0.04915 0.05048 Eigenvalues --- 0.05534 0.05677 0.05746 0.05898 0.06082 Eigenvalues --- 0.06765 0.07159 0.08109 0.09325 0.12851 Eigenvalues --- 0.15422 0.15963 0.15983 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16014 0.16033 0.16081 0.16520 0.16890 Eigenvalues --- 0.18198 0.18847 0.19641 0.22045 0.22431 Eigenvalues --- 0.22538 0.22793 0.23165 0.23732 0.24040 Eigenvalues --- 0.24336 0.24613 0.24728 0.24974 0.25028 Eigenvalues --- 0.25055 0.25232 0.25435 0.25651 0.27138 Eigenvalues --- 0.27743 0.28292 0.29137 0.29628 0.30972 Eigenvalues --- 0.31454 0.32643 0.33827 0.34534 0.34934 Eigenvalues --- 0.34973 0.35023 0.35178 0.35301 0.35870 Eigenvalues --- 0.35934 0.35936 0.35975 0.36023 0.36056 Eigenvalues --- 0.36149 0.36329 0.36349 0.36474 0.36501 Eigenvalues --- 0.37629 0.40979 0.41438 0.42154 0.42908 Eigenvalues --- 0.43498 0.45102 0.46058 0.46432 0.46903 Eigenvalues --- 0.47302 0.47917 0.48052 0.48141 0.48399 Eigenvalues --- 0.48823 0.49472 0.50087 0.51474 0.53322 Eigenvalues --- 0.53424 0.54631 0.55801 0.57277 0.61307 Eigenvalues --- 0.64530 0.65787 1.28897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.95479612D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88728 0.60942 -0.25048 -0.59035 0.38516 RFO-DIIS coefs: -0.00599 -0.07462 0.01270 0.02687 0.00000 Iteration 1 RMS(Cart)= 0.00126391 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29458 -0.00004 -0.00006 -0.00010 -0.00016 3.29443 R2 3.23199 0.00002 -0.00007 0.00009 0.00002 3.23201 R3 2.55495 -0.00001 -0.00001 -0.00001 -0.00002 2.55493 R4 2.53263 0.00000 0.00007 -0.00003 0.00003 2.53266 R5 2.65766 0.00002 0.00001 0.00004 0.00006 2.65772 R6 1.83607 0.00000 -0.00000 0.00001 0.00001 1.83608 R7 2.55143 0.00003 0.00000 0.00005 0.00005 2.55148 R8 2.73093 -0.00001 0.00005 -0.00004 0.00002 2.73094 R9 2.53010 -0.00001 -0.00004 0.00002 -0.00002 2.53008 R10 2.44761 0.00000 0.00004 -0.00003 0.00001 2.44762 R11 2.59997 -0.00004 0.00004 -0.00009 -0.00005 2.59992 R12 2.49499 0.00000 -0.00002 0.00003 0.00001 2.49500 R13 2.49648 -0.00000 0.00004 -0.00003 0.00001 2.49649 R14 2.55518 -0.00002 0.00002 -0.00006 -0.00004 2.55514 R15 2.19128 -0.00003 0.00001 -0.00003 -0.00002 2.19126 R16 2.93578 -0.00001 -0.00006 -0.00003 -0.00009 2.93569 R17 2.91665 0.00001 0.00002 -0.00000 0.00002 2.91667 R18 2.88448 0.00001 -0.00003 0.00000 -0.00002 2.88445 R19 2.88368 0.00002 -0.00004 0.00006 0.00002 2.88370 R20 2.83484 0.00001 -0.00001 0.00001 0.00000 2.83485 R21 2.06057 0.00001 -0.00003 0.00006 0.00003 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00001 0.00001 0.00001 2.05128 R24 2.62669 0.00004 0.00002 0.00002 0.00004 2.62673 R25 2.63099 -0.00004 -0.00000 -0.00007 -0.00007 2.63093 R26 2.05413 -0.00000 0.00001 -0.00001 -0.00000 2.05412 R27 2.05731 0.00000 0.00002 -0.00000 0.00002 2.05732 R28 2.05688 -0.00000 0.00001 -0.00001 0.00000 2.05688 R29 2.60852 -0.00001 0.00004 -0.00003 0.00000 2.60852 R30 2.62318 0.00002 -0.00000 0.00004 0.00004 2.62321 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58618 0.00001 0.00001 0.00003 0.00003 2.58621 R33 2.77122 0.00001 -0.00002 0.00003 0.00001 2.77123 R34 2.61397 0.00001 -0.00005 0.00004 -0.00000 2.61396 R35 2.03880 -0.00000 -0.00001 0.00000 -0.00001 2.03879 R36 2.61185 -0.00003 0.00001 -0.00004 -0.00004 2.61181 R37 2.04014 -0.00000 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00000 0.00000 0.00001 0.00001 2.03545 R39 2.03390 -0.00000 -0.00000 -0.00001 -0.00001 2.03388 R40 2.64391 -0.00001 0.00002 -0.00002 -0.00000 2.64390 R41 2.64320 -0.00000 -0.00003 -0.00000 -0.00004 2.64316 R42 2.03534 0.00000 -0.00000 0.00001 0.00001 2.03534 R43 2.61000 -0.00001 0.00002 -0.00003 -0.00002 2.60998 R44 2.04207 0.00001 -0.00001 0.00002 0.00002 2.04209 R45 2.61163 -0.00000 0.00003 -0.00001 0.00002 2.61164 R46 2.04014 0.00000 0.00000 0.00001 0.00001 2.04015 R47 2.64373 0.00000 -0.00002 0.00000 -0.00002 2.64371 R48 2.04130 0.00001 -0.00001 0.00002 0.00001 2.04131 R49 2.64144 -0.00001 -0.00000 -0.00002 -0.00002 2.64141 R50 2.04156 0.00001 -0.00002 0.00002 0.00001 2.04157 R51 2.69605 0.00001 0.00001 0.00002 0.00003 2.69608 A1 1.56021 0.00001 0.00002 0.00000 0.00002 1.56023 A2 1.86449 0.00000 -0.00001 0.00005 0.00004 1.86454 A3 2.09298 0.00001 -0.00003 0.00007 0.00004 2.09303 A4 1.91282 -0.00000 0.00004 -0.00006 -0.00002 1.91280 A5 2.26859 -0.00001 -0.00000 -0.00007 -0.00007 2.26853 A6 1.95340 0.00001 -0.00003 0.00001 -0.00002 1.95338 A7 1.79040 0.00000 -0.00003 0.00005 0.00002 1.79043 A8 1.79159 0.00003 -0.00004 0.00009 0.00005 1.79164 A9 1.87198 0.00001 -0.00003 0.00009 0.00005 1.87204 A10 1.89703 0.00000 -0.00008 0.00007 -0.00001 1.89701 A11 1.92953 -0.00002 -0.00011 0.00003 -0.00008 1.92945 A12 1.92148 -0.00002 0.00001 -0.00006 -0.00005 1.92143 A13 1.91197 0.00002 0.00007 0.00000 0.00007 1.91204 A14 1.93095 0.00000 0.00013 -0.00012 0.00001 1.93096 A15 1.93898 -0.00000 0.00005 -0.00004 0.00001 1.93898 A16 1.94812 -0.00000 0.00004 -0.00000 0.00004 1.94816 A17 1.85385 0.00001 -0.00003 0.00009 0.00005 1.85390 A18 1.92357 0.00001 0.00003 0.00003 0.00006 1.92363 A19 1.91288 -0.00000 -0.00001 -0.00002 -0.00003 1.91285 A20 1.88419 -0.00001 -0.00008 -0.00005 -0.00014 1.88406 A21 1.92837 0.00001 -0.00000 0.00003 0.00003 1.92840 A22 1.90165 -0.00000 -0.00005 0.00007 0.00002 1.90167 A23 1.88102 0.00000 0.00000 -0.00001 -0.00001 1.88100 A24 1.89115 -0.00000 -0.00007 -0.00001 -0.00008 1.89107 A25 1.95435 -0.00001 0.00012 -0.00014 -0.00002 1.95433 A26 1.90673 0.00001 -0.00001 0.00007 0.00006 1.90679 A27 2.13826 0.00002 0.00003 -0.00004 -0.00000 2.13826 A28 2.11116 -0.00003 -0.00002 -0.00000 -0.00002 2.11114 A29 2.03376 0.00001 -0.00002 0.00004 0.00002 2.03379 A30 1.91712 -0.00001 0.00003 -0.00008 -0.00005 1.91707 A31 1.93006 -0.00000 0.00003 -0.00004 -0.00001 1.93004 A32 1.92163 0.00001 -0.00000 0.00006 0.00005 1.92169 A33 1.90162 0.00000 -0.00004 0.00001 -0.00003 1.90159 A34 1.89797 0.00000 -0.00001 0.00004 0.00003 1.89800 A35 1.89492 -0.00000 -0.00001 0.00001 -0.00000 1.89492 A36 1.98682 0.00000 0.00001 0.00002 0.00003 1.98685 A37 2.11727 -0.00002 -0.00011 -0.00004 -0.00014 2.11712 A38 2.17909 0.00002 0.00010 0.00001 0.00011 2.17920 A39 2.07527 0.00002 0.00002 -0.00000 0.00001 2.07528 A40 2.04809 -0.00000 -0.00004 0.00006 0.00002 2.04811 A41 2.15980 -0.00002 0.00003 -0.00006 -0.00003 2.15977 A42 2.12924 0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.05995 -0.00001 0.00006 -0.00006 -0.00000 2.05995 A44 2.09397 0.00000 -0.00006 0.00006 0.00000 2.09398 A45 2.00001 0.00001 -0.00002 0.00003 0.00001 2.00002 A46 2.07563 -0.00002 0.00004 -0.00009 -0.00005 2.07558 A47 2.20754 0.00001 -0.00002 0.00006 0.00004 2.20758 A48 2.04395 0.00001 -0.00004 0.00004 -0.00000 2.04395 A49 2.11347 -0.00000 -0.00001 -0.00000 -0.00002 2.11345 A50 2.12577 -0.00000 0.00005 -0.00003 0.00002 2.12579 A51 2.06687 -0.00000 0.00000 -0.00001 -0.00001 2.06686 A52 2.12230 0.00000 -0.00002 0.00004 0.00002 2.12231 A53 2.09402 -0.00000 0.00002 -0.00002 -0.00000 2.09401 A54 1.92599 -0.00002 0.00000 -0.00001 -0.00001 1.92598 A55 2.14120 0.00002 -0.00000 0.00009 0.00009 2.14129 A56 2.21597 -0.00001 -0.00000 -0.00008 -0.00008 2.21589 A57 1.92432 -0.00002 0.00002 -0.00007 -0.00005 1.92428 A58 2.10738 0.00002 -0.00005 0.00010 0.00004 2.10742 A59 2.25148 0.00000 0.00003 -0.00003 0.00001 2.25149 A60 2.06732 -0.00001 0.00001 -0.00002 -0.00002 2.06730 A61 2.08312 0.00000 -0.00004 0.00004 -0.00001 2.08311 A62 2.13275 0.00000 0.00003 -0.00001 0.00002 2.13277 A63 2.12404 0.00001 -0.00001 0.00005 0.00004 2.12408 A64 2.08443 -0.00001 0.00005 -0.00007 -0.00002 2.08441 A65 2.07471 0.00000 -0.00004 0.00002 -0.00002 2.07469 A66 2.00375 -0.00002 0.00004 -0.00007 -0.00004 2.00372 A67 2.12317 0.00001 0.00000 0.00002 0.00002 2.12320 A68 2.15624 0.00001 -0.00004 0.00005 0.00002 2.15626 A69 2.10855 -0.00000 0.00002 -0.00001 0.00001 2.10856 A70 2.09965 -0.00000 0.00003 -0.00001 0.00002 2.09967 A71 2.07497 0.00000 -0.00004 0.00002 -0.00003 2.07495 A72 2.10903 -0.00001 0.00005 -0.00006 -0.00001 2.10902 A73 2.07363 -0.00000 0.00003 -0.00005 -0.00002 2.07361 A74 2.10052 0.00001 -0.00007 0.00010 0.00003 2.10055 A75 2.09040 0.00001 0.00000 0.00003 0.00003 2.09043 A76 2.09977 0.00000 -0.00003 0.00004 0.00001 2.09978 A77 2.09301 -0.00001 0.00002 -0.00006 -0.00004 2.09297 A78 2.08987 0.00001 -0.00002 0.00007 0.00005 2.08991 A79 2.10077 -0.00000 -0.00001 -0.00001 -0.00002 2.10075 A80 2.09255 -0.00001 0.00003 -0.00005 -0.00003 2.09252 A81 2.09381 -0.00001 -0.00000 -0.00005 -0.00006 2.09375 A82 2.09411 0.00001 0.00001 0.00004 0.00005 2.09416 A83 2.09527 -0.00000 -0.00001 0.00002 0.00001 2.09528 A84 3.14188 -0.00001 -0.00018 0.00005 -0.00014 3.14175 A85 3.14234 -0.00002 -0.00021 -0.00043 -0.00064 3.14170 D1 0.00564 0.00000 0.00003 -0.00011 -0.00008 0.00556 D2 -3.13055 0.00000 -0.00000 -0.00001 -0.00001 -3.13055 D3 -0.00502 -0.00000 -0.00001 0.00013 0.00011 -0.00491 D4 3.13772 -0.00000 0.00012 -0.00004 0.00009 3.13780 D5 -2.88978 0.00001 0.00010 0.00011 0.00022 -2.88956 D6 -0.81278 -0.00000 0.00006 0.00013 0.00019 -0.81260 D7 1.30977 -0.00001 0.00009 0.00005 0.00014 1.30991 D8 3.02778 -0.00001 -0.00002 -0.00043 -0.00046 3.02732 D9 0.01442 -0.00000 -0.00003 -0.00007 -0.00011 0.01432 D10 -1.01155 0.00000 -0.00012 0.00014 0.00002 -1.01153 D11 1.06420 0.00000 -0.00023 0.00019 -0.00004 1.06416 D12 3.13125 0.00001 -0.00027 0.00030 0.00003 3.13128 D13 1.97216 -0.00000 -0.00010 -0.00030 -0.00041 1.97175 D14 -2.23527 -0.00001 -0.00021 -0.00026 -0.00047 -2.23574 D15 -0.16822 -0.00000 -0.00025 -0.00014 -0.00039 -0.16862 D16 -0.02077 0.00000 0.00003 0.00010 0.00013 -0.02064 D17 3.12704 0.00000 0.00004 0.00001 0.00005 3.12709 D18 -3.01720 0.00001 0.00002 0.00050 0.00052 -3.01668 D19 0.13061 0.00001 0.00003 0.00041 0.00044 0.13105 D20 -0.00454 -0.00000 -0.00003 0.00006 0.00003 -0.00451 D21 3.13142 -0.00000 -0.00000 -0.00005 -0.00005 3.13137 D22 0.00053 0.00000 0.00002 0.00005 0.00006 0.00059 D23 -3.13905 0.00000 -0.00009 0.00002 -0.00008 -3.13913 D24 -0.00383 0.00000 0.00003 0.00002 0.00005 -0.00378 D25 3.13256 0.00000 0.00002 -0.00002 -0.00000 3.13256 D26 0.01700 -0.00000 -0.00001 -0.00008 -0.00009 0.01692 D27 -3.13114 -0.00000 -0.00002 0.00002 -0.00001 -3.13114 D28 -0.00807 -0.00000 -0.00002 0.00004 0.00002 -0.00805 D29 3.13883 0.00000 -0.00000 0.00007 0.00007 3.13891 D30 -0.92588 0.00000 0.00043 0.00006 0.00049 -0.92538 D31 1.22875 0.00001 0.00053 0.00007 0.00060 1.22935 D32 -3.00492 0.00000 0.00044 0.00005 0.00049 -3.00443 D33 -2.98705 0.00000 0.00054 -0.00003 0.00050 -2.98655 D34 -0.83242 0.00001 0.00064 -0.00003 0.00061 -0.83181 D35 1.21709 0.00000 0.00054 -0.00004 0.00050 1.21759 D36 1.16900 -0.00000 0.00032 0.00015 0.00047 1.16947 D37 -2.95956 0.00000 0.00043 0.00015 0.00058 -2.95898 D38 -0.91005 -0.00000 0.00033 0.00014 0.00047 -0.90958 D39 1.28838 -0.00001 -0.00009 -0.00010 -0.00019 1.28819 D40 -0.79374 -0.00001 0.00001 -0.00019 -0.00019 -0.79393 D41 -2.89788 -0.00001 -0.00001 -0.00019 -0.00020 -2.89808 D42 -2.94914 -0.00001 -0.00017 0.00001 -0.00016 -2.94930 D43 1.25192 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-0.00001 0.00024 0.00023 1.07015 D62 -1.02413 0.00000 -0.00001 0.00021 0.00020 -1.02393 D63 1.84435 0.00000 0.00091 -0.00015 0.00076 1.84511 D64 -1.29122 0.00000 0.00088 -0.00003 0.00084 -1.29038 D65 -2.27550 0.00000 0.00102 -0.00018 0.00084 -2.27466 D66 0.87212 0.00000 0.00099 -0.00007 0.00092 0.87304 D67 -0.18677 -0.00000 0.00097 -0.00022 0.00075 -0.18602 D68 2.96085 -0.00000 0.00094 -0.00010 0.00084 2.96168 D69 0.00570 0.00000 0.00001 -0.00009 -0.00007 0.00563 D70 3.13889 -0.00000 -0.00002 -0.00004 -0.00006 3.13882 D71 -3.13576 0.00000 0.00007 -0.00007 -0.00000 -3.13576 D72 -0.00258 0.00000 0.00004 -0.00003 0.00001 -0.00257 D73 -3.14064 0.00000 0.00004 0.00001 0.00005 -3.14059 D74 0.00743 0.00000 0.00007 -0.00000 0.00007 0.00749 D75 0.00083 -0.00000 -0.00002 -0.00000 -0.00002 0.00080 D76 -3.13429 -0.00000 0.00001 -0.00001 -0.00000 -3.13430 D77 3.13583 -0.00000 -0.00006 0.00007 0.00000 3.13583 D78 -0.00295 -0.00000 -0.00005 0.00006 0.00001 -0.00294 D79 0.00252 0.00000 -0.00003 0.00002 -0.00001 0.00251 D80 -3.13625 0.00000 -0.00002 0.00001 -0.00000 -3.13626 D81 0.00082 0.00000 -0.00001 0.00004 0.00003 0.00086 D82 -3.14057 -0.00000 0.00003 -0.00006 -0.00003 -3.14060 D83 3.13582 0.00000 -0.00004 0.00006 0.00001 3.13583 D84 -0.00557 -0.00000 0.00000 -0.00005 -0.00005 -0.00562 D85 0.00370 -0.00000 0.00000 -0.00013 -0.00013 0.00358 D86 -3.13915 0.00000 -0.00015 0.00006 -0.00009 -3.13925 D87 -3.14008 -0.00000 0.00012 -0.00009 0.00003 -3.14005 D88 0.00025 0.00000 -0.00003 0.00009 0.00006 0.00031 D89 -3.06668 -0.00000 -0.00144 -0.00003 -0.00147 -3.06814 D90 0.07457 -0.00000 -0.00145 -0.00001 -0.00146 0.07311 D91 0.07719 -0.00000 -0.00156 -0.00006 -0.00163 0.07557 D92 -3.06474 -0.00000 -0.00158 -0.00004 -0.00162 -3.06636 D93 -3.14135 0.00000 0.00001 0.00000 0.00001 -3.14133 D94 -0.00069 -0.00000 -0.00000 0.00002 0.00002 -0.00068 D95 -0.00259 0.00000 -0.00000 0.00001 0.00001 -0.00259 D96 3.13806 -0.00000 -0.00002 0.00003 0.00001 3.13807 D97 3.13974 -0.00000 0.00001 -0.00003 -0.00002 3.13972 D98 -0.00090 -0.00000 0.00002 -0.00005 -0.00003 -0.00093 D99 -0.00205 0.00000 -0.00004 0.00007 0.00003 -0.00201 D100 3.14050 0.00000 -0.00002 0.00005 0.00003 3.14052 D101 -3.13946 0.00000 -0.00011 0.00004 -0.00006 -3.13952 D102 0.00777 0.00000 -0.00020 0.00004 -0.00016 0.00761 D103 0.00248 -0.00000 -0.00009 0.00002 -0.00007 0.00241 D104 -3.13349 -0.00000 -0.00018 0.00002 -0.00016 -3.13365 D105 3.14033 -0.00000 0.00009 -0.00004 0.00005 3.14038 D106 0.00040 -0.00000 0.00009 -0.00006 0.00003 0.00043 D107 -0.00160 0.00000 0.00007 -0.00002 0.00005 -0.00154 D108 -3.14152 -0.00000 0.00008 -0.00004 0.00003 -3.14149 D109 -0.00179 -0.00000 0.00005 -0.00002 0.00003 -0.00176 D110 -3.14036 -0.00000 -0.00000 -0.00001 -0.00001 -3.14037 D111 3.13425 0.00000 0.00014 -0.00001 0.00012 3.13438 D112 -0.00432 0.00000 0.00009 -0.00000 0.00008 -0.00423 D113 0.00005 0.00000 -0.00001 0.00000 -0.00000 0.00005 D114 -3.14092 0.00000 -0.00003 0.00001 -0.00002 -3.14094 D115 3.13995 0.00000 -0.00001 0.00003 0.00002 3.13997 D116 -0.00102 0.00000 -0.00003 0.00003 0.00000 -0.00102 D117 0.00020 0.00000 0.00002 -0.00000 0.00002 0.00022 D118 -3.13992 0.00000 -0.00001 0.00003 0.00002 -3.13990 D119 3.13878 0.00000 0.00007 -0.00001 0.00006 3.13884 D120 -0.00134 0.00000 0.00004 0.00002 0.00006 -0.00128 D121 0.00067 -0.00000 -0.00004 0.00001 -0.00004 0.00063 D122 3.14079 -0.00000 -0.00001 -0.00002 -0.00004 3.14075 D123 -3.14155 -0.00000 -0.00002 0.00000 -0.00002 -3.14157 D124 -0.00143 -0.00000 0.00001 -0.00003 -0.00002 -0.00145 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.005304 0.000006 NO RMS Displacement 0.001264 0.000004 NO Predicted change in Energy=-7.961774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564407 2.600263 2 9 0 -3.557744 -0.954104 1.730037 3 9 0 -6.922913 -0.957680 -1.513184 4 8 0 -0.782486 0.322565 -1.210240 5 7 0 -2.190502 1.985974 0.815106 6 7 0 1.565018 -1.041405 0.234075 7 7 0 -1.982625 2.729093 -0.292845 8 7 0 -3.805705 3.455371 0.810867 9 7 0 8.666317 0.762071 -1.745843 10 6 0 -1.503865 -0.181686 -0.113283 11 6 0 -0.863125 -1.543093 0.273225 12 6 0 -1.380866 0.814125 1.059502 13 6 0 -2.968413 -0.394217 -0.487169 14 6 0 -0.774682 -2.471185 -0.934856 15 6 0 0.493331 -1.361052 0.887469 16 6 0 -3.929604 -0.772644 0.442900 17 6 0 -3.406776 -0.214209 -1.796264 18 6 0 2.658261 -0.932660 1.062248 19 6 0 -5.260530 -0.968693 0.133677 20 6 0 -4.733450 -0.400438 -2.159859 21 6 0 -3.285868 2.422276 1.449422 22 6 0 2.399005 -1.179819 2.383107 23 6 0 -5.636870 -0.774883 -1.183207 24 6 0 3.955541 -0.572909 0.480716 25 6 0 -2.976305 3.597272 -0.247522 26 6 0 5.121264 -0.530854 1.253234 27 6 0 4.036137 -0.263175 -0.880875 28 6 0 6.333205 -0.187223 0.686955 29 6 0 5.243369 0.081086 -1.458856 30 6 0 6.400608 0.121251 -0.675938 31 6 0 7.650512 0.474799 -1.266048 32 1 0 -1.516581 -1.984384 1.026402 33 1 0 -0.338545 1.115981 1.144873 34 1 0 -1.705081 0.377406 1.998890 35 1 0 -0.101751 -2.048349 -1.676431 36 1 0 -1.756375 -2.607781 -1.385258 37 1 0 -0.393900 -3.444740 -0.631652 38 1 0 -1.026358 1.258687 -1.300970 39 1 0 -2.678867 0.073162 -2.540007 40 1 0 -5.971851 -1.257908 0.891545 41 1 0 -5.066241 -0.259951 -3.177223 42 1 0 -3.653274 1.968771 2.354696 43 1 0 3.073742 -1.158404 3.221356 44 1 0 -3.098256 4.356548 -1.001631 45 1 0 5.086846 -0.772983 2.305823 46 1 0 3.135985 -0.295847 -1.476018 47 1 0 7.228428 -0.158431 1.290789 48 1 0 5.296730 0.319492 -2.511220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433743 0.000000 3 F 8.724200 4.673635 0.000000 4 O 4.518742 4.239949 6.279781 0.000000 5 N 4.941578 3.369051 6.040012 2.975142 0.000000 6 N 2.557734 5.337435 8.666308 3.075261 4.858657 7 N 5.852648 4.487649 6.283945 2.841361 1.350184 8 N 7.008893 4.511078 5.881600 4.799917 2.183581 9 N 9.328521 12.823987 15.685527 9.474171 11.221717 10 C 3.786863 2.865811 5.650484 1.406404 2.456039 11 C 2.829686 3.119324 6.344683 2.384921 3.809183 12 C 3.543718 2.883582 6.361783 2.398211 1.445153 13 C 4.970283 2.361522 4.124108 2.411407 2.822476 14 C 3.953978 4.141090 6.358137 2.807300 4.993313 15 C 1.743335 4.157732 7.805544 2.977021 4.290778 16 C 5.210471 1.352010 3.580559 3.719772 3.282222 17 C 6.197090 3.606249 3.605010 2.741979 3.624828 18 C 2.533500 6.251809 9.921309 4.310282 5.664804 19 C 6.521185 2.334108 2.340041 4.850396 4.315028 20 C 7.351580 4.101235 2.349991 4.127302 4.583880 21 C 5.786169 3.398912 5.781802 4.213017 1.338858 22 C 1.710305 5.996691 10.105869 5.029034 5.791757 23 C 7.462444 3.583557 1.340226 4.976964 4.846961 24 C 3.971415 7.625979 11.066365 5.109804 6.665849 25 C 6.972348 4.996382 6.158344 4.057509 2.083974 26 C 4.692488 8.702394 12.365170 6.453781 7.745212 27 C 4.963049 8.059855 10.999224 4.865254 6.834183 28 C 6.063523 9.975319 13.459528 7.381890 8.797318 29 C 6.277263 9.418080 12.210667 6.035814 8.003870 30 C 6.748444 10.301159 13.393330 7.205751 8.916703 31 C 8.171242 11.689452 14.645743 8.434556 10.171549 32 H 2.788531 2.392263 6.060696 3.295978 4.032686 33 H 3.237347 3.871810 7.397246 2.524510 2.072530 34 H 3.184896 2.297294 6.429844 3.339566 2.055351 35 H 4.386820 4.974463 6.909736 2.510372 5.181351 36 H 4.820627 3.960384 5.425155 3.092898 5.112011 37 H 3.909209 4.668057 7.042057 3.831233 5.900300 38 H 5.131593 4.526738 6.302910 0.971613 2.522292 39 H 6.390507 4.478948 4.486527 2.329537 3.892831 40 H 6.939215 2.573573 2.603339 5.817637 4.982691 41 H 8.298876 5.180600 2.589031 4.749622 5.408581 42 H 5.648319 2.990405 5.849372 4.864174 2.123754 43 H 2.442473 6.800174 11.062968 6.058284 6.587064 44 H 7.925598 5.989672 6.567398 4.656107 3.121566 45 H 4.421519 8.665637 12.603700 6.929068 7.924259 46 H 4.892233 7.451046 10.080715 3.975862 6.231165 47 H 6.760485 10.824395 14.448581 8.406024 9.671659 48 H 7.097818 9.900102 12.326675 6.216866 8.360638 6 7 8 9 10 6 N 0.000000 7 N 5.203852 0.000000 8 N 7.028396 2.251506 0.000000 9 N 7.589535 10.926132 13.013146 0.000000 10 C 3.205904 2.955350 4.402352 10.343526 0.000000 11 C 2.479738 4.452560 5.825159 10.010029 1.553500 12 C 3.578066 2.420343 3.594140 10.431613 1.543435 13 C 4.635843 3.280946 4.147925 11.759600 1.526388 14 C 2.980749 5.377193 6.881767 10.012197 2.539389 15 C 1.295226 4.924712 6.456432 8.845319 2.526104 16 C 5.505153 4.073599 4.245806 12.876457 2.557885 17 C 5.433716 3.598820 4.519081 12.112607 2.540581 18 C 1.375818 6.064861 7.816704 6.845014 4.389662 19 C 6.826674 4.959859 4.706107 14.159280 3.846154 20 C 6.768490 4.565823 4.955117 13.456470 3.829692 21 C 6.083194 2.197287 1.321086 12.482817 3.521108 22 C 2.309336 6.452829 7.902870 7.752314 4.739265 23 C 7.344856 5.140437 5.022404 14.396525 4.310260 24 C 2.448452 6.838380 8.750599 5.378769 5.505543 25 C 6.509445 1.320298 1.352119 12.076174 4.057909 26 C 3.734465 7.967613 9.786545 4.820116 6.773597 27 C 2.820494 6.747218 8.842175 4.820567 5.593520 28 C 4.865217 8.866676 10.774105 3.501868 7.877823 29 C 4.201936 7.783734 9.920846 3.501810 6.885113 30 C 5.055969 8.787844 10.839547 2.586268 7.930262 31 C 6.448448 9.941142 12.018415 1.159564 9.249998 32 H 3.318621 4.916755 5.905715 10.905034 2.132782 33 H 3.017850 2.715174 4.195892 9.464091 2.150551 34 H 3.977580 3.295378 3.911252 11.033444 2.194161 35 H 2.728019 5.317514 7.084974 9.207730 2.809588 36 H 4.013406 5.452228 6.766427 10.959856 2.750931 37 H 3.219140 6.383969 7.831526 10.051180 3.485434 38 H 3.789725 2.023081 4.124323 9.715580 1.926990 39 H 5.191180 3.548022 4.892592 11.393792 2.708241 40 H 7.568588 5.763062 5.187841 15.010399 4.704341 41 H 7.498081 5.173269 5.594411 13.844729 4.699402 42 H 6.386608 3.221588 2.148632 13.040048 3.916037 43 H 3.348699 7.282108 8.626944 7.722577 5.747024 44 H 7.239544 2.096573 2.144238 12.323931 4.891505 45 H 4.094809 8.306326 9.959485 5.620053 7.045508 46 H 2.438896 6.062205 8.215141 5.637071 4.837178 47 H 5.828421 9.782085 11.620756 3.483674 8.844484 48 H 4.828495 7.982254 10.184514 3.483646 7.228374 11 12 13 14 15 11 C 0.000000 12 C 2.538260 0.000000 13 C 2.516019 2.524398 0.000000 14 C 1.525988 3.890782 3.053961 0.000000 15 C 1.500136 2.876388 3.848126 2.482160 0.000000 16 C 3.166334 3.064979 1.390008 3.838852 4.483996 17 C 3.538202 3.649271 1.392226 3.572658 4.871191 18 C 3.659965 4.400661 5.860894 4.259176 2.213818 19 C 4.436957 4.368911 2.443210 4.849957 5.816276 20 C 4.712215 4.804088 2.431725 4.632545 6.126029 21 C 4.793461 2.523335 3.432753 5.994731 5.376961 22 C 3.901930 4.473832 6.137168 4.769570 2.429274 23 C 5.049751 5.066385 2.783889 5.155579 6.496973 24 C 4.919740 5.544014 6.993559 5.289830 3.574005 25 C 5.582119 3.464050 3.998684 6.491975 6.157236 26 C 6.148004 6.642605 8.275901 6.581398 4.716012 27 C 5.193544 5.854021 7.016830 5.293600 4.108996 28 C 7.334625 7.787707 9.377714 7.639948 5.960051 29 C 6.551895 7.124602 8.282720 6.557865 5.490706 30 C 7.512175 8.002698 9.385089 7.633646 6.287876 31 C 8.883876 9.332155 10.682856 8.931540 7.696312 32 H 1.090421 2.801993 2.631985 2.152655 2.108931 33 H 2.847038 1.088503 3.443903 4.169322 2.625636 34 H 2.715718 1.085490 2.893423 4.193683 3.015047 35 H 2.153168 4.161156 3.516852 1.086995 2.720309 36 H 2.163799 4.222239 2.678707 1.088688 3.432317 37 H 2.157600 4.687434 3.994332 1.088456 2.727025 38 H 3.217872 2.427990 2.676927 3.756238 3.736543 39 H 3.717993 3.897473 2.125188 3.560356 4.885428 40 H 5.153904 5.039709 3.415765 5.640775 6.466006 41 H 5.587328 5.717120 3.413986 5.323086 6.974453 42 H 4.944759 2.859121 3.758848 6.230623 5.516776 43 H 4.933394 5.329917 7.130552 5.814453 3.485199 44 H 6.436368 4.443698 4.780303 7.212586 7.011359 45 H 6.334562 6.775215 8.534136 6.909660 4.843339 46 H 4.539642 5.297437 6.184753 4.507578 3.701939 47 H 8.271998 8.667139 10.353371 8.622766 6.853502 48 H 7.011860 7.588479 8.539248 6.865482 6.119474 16 17 18 19 20 16 C 0.000000 17 C 2.366231 0.000000 18 C 6.618849 6.743288 0.000000 19 C 1.380369 2.780345 7.973130 0.000000 20 C 2.749374 1.388145 8.081004 2.420958 0.000000 21 C 3.411012 4.183318 6.836532 4.138737 4.805218 22 C 6.631854 7.218493 1.368565 7.985799 8.492225 23 C 2.357750 2.379813 8.595124 1.383249 1.382109 24 C 7.887764 7.714727 1.466470 9.231091 9.083003 25 C 4.525663 4.136580 7.347388 5.119671 4.767208 26 C 9.090286 9.062404 2.502860 10.451160 10.429841 27 C 8.091042 7.499152 2.474365 9.378437 8.863424 28 C 10.282389 10.051584 3.768519 11.633207 11.428940 29 C 9.406857 8.661758 3.750524 10.675677 10.013000 30 C 10.429004 9.876864 4.258777 11.739915 11.244618 31 C 11.771818 11.091415 5.685462 13.066672 12.446985 32 H 2.762511 3.830639 4.305428 3.980671 4.796810 33 H 4.117691 4.453508 3.631061 5.440066 5.704031 34 H 2.948257 4.201067 4.651056 4.234645 5.203004 35 H 4.557569 3.781748 4.045095 5.572715 4.939833 36 H 3.381244 2.936313 5.318396 4.156065 3.786205 37 H 4.560258 4.568377 4.300643 5.513676 5.516782 38 H 3.949205 2.842733 4.895224 4.994761 4.151254 39 H 3.343271 1.079624 6.517120 3.859926 2.142456 40 H 2.146517 3.859175 8.637925 1.078882 3.402934 41 H 3.828849 2.159390 8.837058 3.391478 1.079591 42 H 3.353608 4.696449 7.065706 4.018071 5.211635 43 H 7.544235 8.250159 2.210279 8.889873 9.512320 44 H 5.393183 4.649565 8.085345 5.858545 5.161809 45 H 9.206892 9.448860 2.733130 10.574721 10.794412 46 H 7.337037 6.551102 2.660178 8.575856 7.899783 47 H 11.207044 11.074320 4.640914 12.568592 12.451990 48 H 9.749094 8.749116 4.615093 10.959501 10.062120 21 22 23 24 25 21 C 0.000000 22 C 6.794456 0.000000 23 C 4.762329 8.801014 0.000000 24 C 7.896045 2.531844 9.737750 0.000000 25 C 2.087118 7.657334 5.202869 8.122267 0.000000 26 C 8.912874 3.018023 11.033278 1.399093 9.212183 27 C 8.139636 3.764840 9.691249 1.398700 8.029852 28 C 9.995869 4.397739 12.129532 2.417556 10.092702 29 C 9.310592 4.943781 10.917337 2.418295 9.021858 30 C 10.180358 5.202247 12.081443 2.792501 10.009633 31 C 11.435508 6.605484 13.346276 4.219205 11.122790 32 H 4.767386 4.221349 4.829290 5.677512 5.908346 33 H 3.238190 3.781283 6.088314 4.661826 3.879864 34 H 2.642404 4.406370 5.187723 5.937220 4.126731 35 H 6.316332 4.846439 5.701099 4.826160 6.494450 36 H 5.972959 5.788509 4.296345 6.344174 6.425368 37 H 6.864126 4.692437 5.909406 5.329391 7.510413 38 H 3.744860 5.590335 5.040445 5.598970 3.221960 39 H 4.669296 7.182743 3.363014 7.318302 4.214654 40 H 4.590151 8.503063 2.156413 9.959473 5.817520 41 H 5.636481 9.353787 2.137024 9.740175 5.275334 42 H 1.077114 6.822354 4.896841 8.238082 3.143539 43 H 7.510370 1.076285 9.768419 2.937938 8.441127 44 H 3.127981 8.504569 5.727925 8.732293 1.077058 45 H 9.002524 2.719555 11.277031 2.156594 9.520142 46 H 7.562181 4.027083 8.790801 2.139450 7.350215 47 H 10.827540 5.055662 13.115508 3.397028 10.982180 48 H 9.683459 5.882108 11.068193 3.398066 9.182118 26 27 28 29 30 26 C 0.000000 27 C 2.409061 0.000000 28 C 1.381143 2.782155 0.000000 29 C 2.782950 1.382022 2.421619 0.000000 30 C 2.404926 2.404268 1.398992 1.397775 0.000000 31 C 3.708802 3.708999 2.446997 2.446737 1.426704 32 H 6.798911 6.118247 8.060034 7.492636 8.367410 33 H 5.703798 5.014336 6.813243 6.245652 7.051313 34 H 6.926754 6.454841 8.164191 7.766902 8.539468 35 H 6.177832 4.576229 7.103383 5.757789 6.927397 36 H 7.653573 6.269352 8.694509 7.498789 8.630593 37 H 6.516177 5.459826 7.589736 6.700337 7.673565 38 H 6.893451 5.302961 7.759232 6.381313 7.539513 39 H 8.694570 6.925108 9.575935 7.995672 9.268977 40 H 11.122797 10.212286 12.353243 11.536829 12.547383 41 H 11.112497 9.387572 12.036800 10.457397 11.742673 42 H 9.189878 8.635829 10.351784 9.861885 10.662017 43 H 2.908551 4.307661 4.241519 5.305469 5.281521 44 H 9.825051 8.500352 10.604227 9.384633 10.405394 45 H 1.080627 3.393956 2.125384 3.863513 3.378834 46 H 3.383102 1.079600 3.861667 2.140897 3.387014 47 H 2.140152 3.862359 1.080216 3.399761 2.152098 48 H 3.863288 2.141640 3.399907 1.080350 2.150839 31 32 33 34 35 31 C 0.000000 32 H 9.764144 0.000000 33 H 8.369509 3.318745 0.000000 34 H 9.909411 2.561116 1.772642 0.000000 35 H 8.162859 3.051416 4.246035 4.686463 0.000000 36 H 9.899800 2.502445 4.719980 4.512918 1.770742 37 H 8.970943 2.478345 4.894822 4.821592 1.768282 38 H 8.712277 4.021751 2.544720 3.482297 3.454325 39 H 10.415390 4.278279 4.488086 4.652140 3.447913 40 H 13.900584 4.516124 6.118305 4.701680 6.455801 41 H 12.880538 5.765780 6.551703 6.204496 5.486065 42 H 11.963165 4.685857 3.630200 2.540570 6.708245 43 H 6.614452 5.154719 4.596554 5.166264 5.904581 44 H 11.431268 6.842663 4.767050 5.174711 7.103317 45 H 4.570296 6.834447 5.860960 6.895497 6.663816 46 H 4.584642 5.546136 4.575443 5.997014 3.687053 47 H 2.667687 8.937515 7.674926 8.977533 8.130664 48 H 2.667370 8.015225 6.764446 8.328854 5.953751 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935684 4.792725 0.000000 39 H 3.061355 4.608528 2.381484 0.000000 40 H 4.977572 6.181900 5.966428 4.938728 0.000000 41 H 4.436064 6.201095 4.706086 2.493304 4.286130 42 H 6.207279 6.989127 4.557279 5.338625 4.234156 43 H 6.830199 5.665470 6.565408 8.234231 9.341342 44 H 7.102796 8.265018 3.738864 4.570545 6.585119 45 H 7.988757 6.767986 7.382947 9.192624 11.159306 46 H 5.411882 4.805057 4.446607 5.922900 9.459576 47 H 9.689542 8.520299 8.767379 10.624647 13.252003 48 H 7.719004 7.077111 6.506016 7.979453 11.876360 41 42 43 44 45 41 H 0.000000 42 H 6.129095 0.000000 43 H 10.392707 7.468806 0.000000 44 H 5.469757 4.156255 9.292033 0.000000 45 H 11.550419 9.160202 2.244848 10.210153 0.000000 46 H 8.376867 8.117690 4.776317 7.793303 4.282037 47 H 13.081755 11.138595 4.689184 11.501331 2.448334 48 H 10.400505 10.319876 6.323629 9.436762 4.943830 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473683 4.291287 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900153 0.0620398 0.0603248 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4184694807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3786538921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000002 0.000003 0.000101 Rot= 1.000000 -0.000060 -0.000001 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3003 807. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906551 A.U. after 7 cycles NFock= 7 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 -0.000013147 -0.000010386 -0.000025675 2 9 -0.000006789 -0.000003108 -0.000005581 3 9 0.000006589 0.000000681 0.000005627 4 8 -0.000000891 0.000004386 -0.000005542 5 7 0.000032245 0.000014851 0.000018966 6 7 0.000015891 -0.000005763 0.000008815 7 7 0.000002700 -0.000002655 -0.000014575 8 7 0.000019903 -0.000011140 0.000005771 9 7 -0.000004961 -0.000007377 -0.000001609 10 6 0.000005698 -0.000010498 0.000000993 11 6 -0.000005395 0.000016014 0.000006230 12 6 -0.000010956 0.000011481 0.000007355 13 6 -0.000008263 0.000006068 -0.000026985 14 6 0.000002201 -0.000013421 -0.000015829 15 6 0.000000663 0.000009088 0.000018226 16 6 -0.000018824 -0.000013611 0.000022710 17 6 0.000010607 0.000002433 0.000012003 18 6 -0.000027851 -0.000006194 -0.000009417 19 6 0.000023389 0.000001422 0.000013322 20 6 -0.000014886 -0.000005039 0.000004781 21 6 -0.000024797 -0.000025777 0.000000765 22 6 0.000017217 0.000003089 0.000012956 23 6 -0.000005479 0.000004660 -0.000030605 24 6 0.000018510 -0.000001916 0.000006419 25 6 -0.000016279 0.000004959 0.000011319 26 6 0.000007586 0.000003797 -0.000003069 27 6 -0.000000632 0.000009804 -0.000028181 28 6 -0.000012399 -0.000005956 0.000012128 29 6 -0.000003580 -0.000001522 0.000012725 30 6 0.000003902 -0.000002837 -0.000016712 31 6 -0.000000624 0.000025455 0.000006653 32 1 0.000003332 -0.000008269 -0.000002326 33 1 -0.000000418 -0.000000676 0.000002311 34 1 0.000000109 -0.000005588 -0.000007636 35 1 0.000000250 0.000003881 -0.000001175 36 1 0.000002792 0.000002570 -0.000001337 37 1 -0.000001402 0.000002852 -0.000005181 38 1 -0.000003758 -0.000000513 0.000003844 39 1 0.000002027 0.000003605 0.000003116 40 1 -0.000002826 -0.000003326 -0.000001575 41 1 -0.000001749 0.000003771 -0.000000636 42 1 -0.000001455 0.000003824 0.000007475 43 1 0.000004558 -0.000000947 -0.000004535 44 1 0.000002674 0.000000003 0.000003597 45 1 -0.000000618 -0.000001063 0.000001010 46 1 0.000002245 0.000002438 0.000003803 47 1 0.000002986 0.000000697 -0.000000138 48 1 -0.000000096 0.000005754 -0.000004602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032245 RMS 0.000010631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022537 RMS 0.000005267 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.41D-08 DEPred=-7.96D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 4.34D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.00253 0.00432 0.00576 0.00716 Eigenvalues --- 0.00984 0.01089 0.01344 0.01559 0.01611 Eigenvalues --- 0.01755 0.01834 0.01857 0.02081 0.02111 Eigenvalues --- 0.02117 0.02179 0.02187 0.02202 0.02222 Eigenvalues --- 0.02226 0.02233 0.02239 0.02255 0.02259 Eigenvalues --- 0.02285 0.02293 0.02315 0.02320 0.02332 Eigenvalues --- 0.02425 0.02451 0.02533 0.02563 0.03040 Eigenvalues --- 0.03315 0.03657 0.03978 0.04956 0.05046 Eigenvalues --- 0.05546 0.05671 0.05745 0.05928 0.06166 Eigenvalues --- 0.06850 0.07452 0.08146 0.09279 0.12933 Eigenvalues --- 0.15424 0.15554 0.15972 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16048 0.16077 0.16590 0.16869 Eigenvalues --- 0.18022 0.18897 0.19663 0.22022 0.22347 Eigenvalues --- 0.22479 0.22749 0.22915 0.23519 0.23944 Eigenvalues --- 0.24265 0.24617 0.24746 0.24984 0.25000 Eigenvalues --- 0.25055 0.25243 0.25668 0.25808 0.27128 Eigenvalues --- 0.27731 0.28332 0.29184 0.29535 0.30636 Eigenvalues --- 0.31489 0.32612 0.33485 0.34417 0.34933 Eigenvalues --- 0.34971 0.35039 0.35176 0.35272 0.35852 Eigenvalues --- 0.35934 0.35938 0.35950 0.36026 0.36056 Eigenvalues --- 0.36144 0.36312 0.36349 0.36480 0.36528 Eigenvalues --- 0.37861 0.41012 0.41563 0.42180 0.42909 Eigenvalues --- 0.43476 0.45137 0.45728 0.46099 0.47052 Eigenvalues --- 0.47166 0.47416 0.47992 0.48067 0.48339 Eigenvalues --- 0.48858 0.49306 0.50177 0.52353 0.53024 Eigenvalues --- 0.53537 0.54528 0.56441 0.57494 0.61148 Eigenvalues --- 0.64645 0.65781 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.79475708D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.88810 0.30657 -0.09893 0.02596 -0.28444 RFO-DIIS coefs: 0.15780 0.00495 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072220 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29443 -0.00002 -0.00007 -0.00002 -0.00009 3.29433 R2 3.23201 0.00001 -0.00004 0.00007 0.00003 3.23204 R3 2.55493 -0.00001 -0.00002 0.00000 -0.00002 2.55491 R4 2.53266 -0.00001 0.00005 -0.00005 0.00001 2.53267 R5 2.65772 0.00000 0.00003 -0.00001 0.00002 2.65774 R6 1.83608 -0.00000 0.00000 0.00000 0.00001 1.83609 R7 2.55148 0.00001 0.00001 0.00002 0.00003 2.55151 R8 2.73094 -0.00002 0.00005 -0.00005 -0.00001 2.73094 R9 2.53008 0.00000 -0.00003 0.00003 -0.00000 2.53007 R10 2.44762 0.00000 0.00003 -0.00002 0.00001 2.44763 R11 2.59992 -0.00001 0.00001 -0.00005 -0.00003 2.59989 R12 2.49500 0.00000 -0.00001 0.00002 0.00001 2.49501 R13 2.49649 -0.00001 0.00003 -0.00003 -0.00001 2.49648 R14 2.55514 -0.00000 0.00000 -0.00003 -0.00003 2.55511 R15 2.19126 -0.00001 -0.00000 -0.00001 -0.00001 2.19125 R16 2.93569 0.00000 -0.00006 0.00003 -0.00003 2.93566 R17 2.91667 0.00001 0.00001 0.00001 0.00002 2.91669 R18 2.88445 0.00002 -0.00002 0.00004 0.00002 2.88447 R19 2.88370 0.00001 -0.00002 0.00005 0.00003 2.88373 R20 2.83485 0.00001 -0.00000 0.00002 0.00002 2.83486 R21 2.06060 0.00000 -0.00001 0.00002 0.00001 2.06061 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05128 -0.00001 0.00001 -0.00001 -0.00000 2.05128 R24 2.62673 0.00002 0.00001 0.00003 0.00004 2.62678 R25 2.63093 -0.00001 -0.00002 -0.00002 -0.00004 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00002 -0.00001 0.00001 2.05733 R28 2.05688 -0.00000 0.00001 -0.00001 -0.00000 2.05688 R29 2.60852 -0.00001 0.00003 -0.00004 -0.00001 2.60851 R30 2.62321 0.00001 0.00001 0.00002 0.00003 2.62324 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58621 0.00000 0.00001 0.00001 0.00002 2.58623 R33 2.77123 0.00001 -0.00001 0.00004 0.00003 2.77125 R34 2.61396 0.00002 -0.00003 0.00005 0.00001 2.61398 R35 2.03879 0.00000 -0.00001 0.00001 -0.00000 2.03879 R36 2.61181 -0.00001 -0.00001 -0.00002 -0.00003 2.61178 R37 2.04013 0.00000 -0.00001 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00001 2.03546 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00001 2.03388 R40 2.64390 -0.00000 0.00001 -0.00001 -0.00000 2.64390 R41 2.64316 0.00002 -0.00003 0.00003 -0.00000 2.64316 R42 2.03534 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60998 -0.00001 0.00000 -0.00002 -0.00002 2.60996 R44 2.04209 0.00000 0.00000 0.00001 0.00001 2.04210 R45 2.61164 -0.00001 0.00002 -0.00002 0.00000 2.61164 R46 2.04015 -0.00000 0.00001 -0.00001 -0.00000 2.04015 R47 2.64371 0.00001 -0.00002 0.00002 0.00000 2.64371 R48 2.04131 0.00000 -0.00000 0.00001 0.00001 2.04132 R49 2.64141 -0.00000 -0.00001 -0.00001 -0.00001 2.64140 R50 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69608 -0.00000 0.00002 -0.00001 0.00001 2.69609 A1 1.56023 0.00001 0.00002 0.00000 0.00002 1.56025 A2 1.86454 -0.00001 0.00001 -0.00001 0.00000 1.86454 A3 2.09303 0.00000 -0.00000 0.00002 0.00001 2.09304 A4 1.91280 0.00001 0.00002 -0.00002 -0.00000 1.91280 A5 2.26853 -0.00001 -0.00002 -0.00004 -0.00006 2.26846 A6 1.95338 0.00001 -0.00001 0.00002 0.00000 1.95338 A7 1.79043 -0.00001 -0.00001 0.00001 -0.00000 1.79042 A8 1.79164 0.00001 -0.00000 0.00004 0.00004 1.79167 A9 1.87204 0.00000 -0.00000 0.00000 -0.00000 1.87204 A10 1.89701 -0.00000 -0.00004 0.00002 -0.00002 1.89699 A11 1.92945 -0.00001 -0.00003 -0.00002 -0.00005 1.92940 A12 1.92143 -0.00001 0.00000 0.00000 0.00000 1.92143 A13 1.91204 0.00001 0.00004 0.00002 0.00006 1.91211 A14 1.93096 0.00000 0.00003 -0.00003 0.00000 1.93096 A15 1.93898 -0.00000 0.00001 -0.00003 -0.00002 1.93897 A16 1.94816 -0.00000 0.00004 -0.00000 0.00003 1.94820 A17 1.85390 0.00000 -0.00000 0.00005 0.00005 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0.00001 0.00015 0.00016 1.07031 D62 -1.02393 0.00000 0.00001 0.00014 0.00015 -1.02378 D63 1.84511 0.00000 0.00032 -0.00010 0.00022 1.84533 D64 -1.29038 -0.00000 0.00037 -0.00028 0.00009 -1.29028 D65 -2.27466 0.00000 0.00040 -0.00016 0.00024 -2.27442 D66 0.87304 -0.00000 0.00045 -0.00034 0.00011 0.87316 D67 -0.18602 -0.00000 0.00034 -0.00017 0.00018 -0.18584 D68 2.96168 -0.00000 0.00040 -0.00035 0.00005 2.96173 D69 0.00563 0.00000 -0.00007 0.00002 -0.00005 0.00558 D70 3.13882 -0.00000 -0.00004 -0.00003 -0.00007 3.13876 D71 -3.13576 0.00000 -0.00001 0.00003 0.00002 -3.13574 D72 -0.00257 -0.00000 0.00001 -0.00001 -0.00000 -0.00257 D73 -3.14059 0.00000 0.00006 -0.00001 0.00005 -3.14054 D74 0.00749 -0.00000 0.00008 -0.00003 0.00006 0.00755 D75 0.00080 -0.00000 0.00001 -0.00002 -0.00001 0.00079 D76 -3.13430 -0.00000 0.00003 -0.00004 -0.00001 -3.13431 D77 3.13583 -0.00000 0.00000 -0.00002 -0.00002 3.13581 D78 -0.00294 -0.00000 0.00000 -0.00001 -0.00001 -0.00295 D79 0.00251 0.00000 -0.00003 0.00003 0.00000 0.00252 D80 -3.13626 0.00000 -0.00002 0.00003 0.00001 -3.13625 D81 0.00086 0.00000 -0.00001 0.00003 0.00002 0.00088 D82 -3.14060 -0.00000 0.00000 -0.00003 -0.00003 -3.14062 D83 3.13583 0.00000 -0.00004 0.00006 0.00002 3.13585 D84 -0.00562 -0.00000 -0.00002 -0.00001 -0.00003 -0.00565 D85 0.00358 0.00000 -0.00007 0.00020 0.00013 0.00371 D86 -3.13925 0.00000 -0.00011 0.00005 -0.00006 -3.13931 D87 -3.14005 0.00000 0.00007 0.00011 0.00018 -3.13987 D88 0.00031 -0.00000 0.00003 -0.00004 -0.00001 0.00030 D89 -3.06814 -0.00000 -0.00111 -0.00008 -0.00118 -3.06933 D90 0.07311 -0.00000 -0.00111 -0.00005 -0.00116 0.07196 D91 0.07557 -0.00000 -0.00125 0.00002 -0.00124 0.07433 D92 -3.06636 -0.00000 -0.00125 0.00004 -0.00121 -3.06757 D93 -3.14133 0.00000 0.00001 0.00000 0.00002 -3.14132 D94 -0.00068 -0.00000 0.00002 -0.00001 0.00001 -0.00067 D95 -0.00259 0.00000 0.00001 -0.00000 0.00001 -0.00258 D96 3.13807 -0.00000 0.00002 -0.00001 0.00000 3.13807 D97 3.13972 -0.00000 0.00000 -0.00003 -0.00003 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00002 -0.00002 -0.00095 D99 -0.00201 0.00000 -0.00001 0.00003 0.00002 -0.00199 D100 3.14052 0.00000 -0.00001 0.00004 0.00003 3.14055 D101 -3.13952 0.00000 -0.00008 0.00004 -0.00004 -3.13957 D102 0.00761 -0.00000 -0.00015 0.00002 -0.00012 0.00748 D103 0.00241 -0.00000 -0.00008 0.00001 -0.00007 0.00234 D104 -3.13365 -0.00000 -0.00015 -0.00000 -0.00015 -3.13380 D105 3.14038 -0.00000 0.00006 -0.00003 0.00003 3.14041 D106 0.00043 -0.00000 0.00006 -0.00004 0.00002 0.00045 D107 -0.00154 0.00000 0.00006 -0.00000 0.00006 -0.00149 D108 -3.14149 0.00000 0.00006 -0.00002 0.00004 -3.14145 D109 -0.00176 0.00000 0.00004 -0.00000 0.00004 -0.00172 D110 -3.14037 -0.00000 -0.00000 -0.00001 -0.00001 -3.14038 D111 3.13438 0.00000 0.00011 0.00001 0.00012 3.13449 D112 -0.00423 0.00000 0.00006 0.00000 0.00006 -0.00417 D113 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 D114 -3.14094 0.00000 -0.00002 -0.00000 -0.00002 -3.14096 D115 3.13997 -0.00000 -0.00001 0.00001 -0.00000 3.13997 D116 -0.00102 0.00000 -0.00001 0.00001 -0.00000 -0.00102 D117 0.00022 -0.00000 0.00001 -0.00001 0.00000 0.00022 D118 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D119 3.13884 0.00000 0.00006 -0.00000 0.00006 3.13890 D120 -0.00128 -0.00000 0.00003 -0.00000 0.00003 -0.00126 D121 0.00063 0.00000 -0.00002 0.00001 -0.00001 0.00061 D122 3.14075 0.00000 0.00000 0.00001 0.00002 3.14077 D123 -3.14157 -0.00000 -0.00002 0.00001 -0.00001 -3.14158 D124 -0.00145 0.00000 0.00001 0.00001 0.00002 -0.00143 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004614 0.000006 NO RMS Displacement 0.000722 0.000004 NO Predicted change in Energy=-3.489159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746647 -1.565318 2.599836 2 9 0 -3.557619 -0.954485 1.730116 3 9 0 -6.923268 -0.957032 -1.512588 4 8 0 -0.782718 0.322438 -1.210507 5 7 0 -2.190080 1.985900 0.815100 6 7 0 1.565038 -1.041500 0.233897 7 7 0 -1.982308 2.728940 -0.292945 8 7 0 -3.805243 3.455311 0.810904 9 7 0 8.666423 0.762226 -1.745462 10 6 0 -1.503907 -0.181860 -0.113433 11 6 0 -0.863135 -1.543289 0.272870 12 6 0 -1.380630 0.813904 1.059378 13 6 0 -2.968542 -0.394242 -0.487102 14 6 0 -0.774718 -2.471211 -0.935362 15 6 0 0.493325 -1.361349 0.887157 16 6 0 -3.929634 -0.772748 0.443071 17 6 0 -3.407083 -0.213931 -1.796073 18 6 0 2.658206 -0.932842 1.062151 19 6 0 -5.260621 -0.968573 0.133997 20 6 0 -4.733843 -0.399947 -2.159514 21 6 0 -3.285460 2.422165 1.449412 22 6 0 2.398900 -1.180324 2.382950 23 6 0 -5.637142 -0.774463 -1.182799 24 6 0 3.955504 -0.572893 0.480748 25 6 0 -2.975959 3.597154 -0.247566 26 6 0 5.120949 -0.529542 1.253613 27 6 0 4.036386 -0.264259 -0.881076 28 6 0 6.332896 -0.185799 0.687435 29 6 0 5.243642 0.080114 -1.458942 30 6 0 6.400610 0.121534 -0.675702 31 6 0 7.650521 0.475232 -1.265721 32 1 0 -1.516534 -1.984747 1.026007 33 1 0 -0.338242 1.115554 1.144666 34 1 0 -1.704872 0.377186 1.998757 35 1 0 -0.101750 -2.048272 -1.676841 36 1 0 -1.756413 -2.607648 -1.385814 37 1 0 -0.394018 -3.444847 -0.632323 38 1 0 -1.026510 1.258600 -1.301078 39 1 0 -2.679247 0.073511 -2.539862 40 1 0 -5.971869 -1.257846 0.891910 41 1 0 -5.066788 -0.259201 -3.176790 42 1 0 -3.652845 1.968771 2.354754 43 1 0 3.073597 -1.159083 3.221231 44 1 0 -3.097926 4.356427 -1.001679 45 1 0 5.086305 -0.770668 2.306430 46 1 0 3.136441 -0.297895 -1.476476 47 1 0 7.227905 -0.155989 1.291541 48 1 0 5.297229 0.317650 -2.511496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433535 0.000000 3 F 8.724084 4.673621 0.000000 4 O 4.518992 4.240033 6.279702 0.000000 5 N 4.941740 3.369464 6.040038 2.975040 0.000000 6 N 2.557697 5.337402 8.666527 3.075482 4.858380 7 N 5.852865 4.487985 6.283869 2.841160 1.350200 8 N 7.009043 4.511382 5.881281 4.799651 2.183561 9 N 9.328554 12.823960 15.685935 9.474484 11.221297 10 C 3.786922 2.865896 5.650487 1.406415 2.456053 11 C 2.829602 3.119376 6.344823 2.384914 3.809196 12 C 3.543870 2.883812 6.361766 2.398211 1.445149 13 C 4.970235 2.361555 4.124102 2.411384 2.822555 14 C 3.953835 4.141228 6.358506 2.807177 4.993316 15 C 1.743285 4.157676 7.805646 2.977183 4.290679 16 C 5.210317 1.352002 3.580560 3.719790 3.282468 17 C 6.197074 3.606257 3.605014 2.741873 3.624718 18 C 2.533487 6.251650 9.921417 4.310529 5.664447 19 C 6.521023 2.334097 2.340036 4.850363 4.315211 20 C 7.351549 4.101248 2.349987 4.127208 4.583812 21 C 5.786310 3.399211 5.781528 4.212807 1.338857 22 C 1.710321 5.996442 10.105835 5.029306 5.791534 23 C 7.462341 3.583559 1.340229 4.976886 4.847003 24 C 3.971423 7.625848 11.066555 5.110059 6.665389 25 C 6.972561 4.996696 6.158096 4.057256 2.083987 26 C 4.692511 8.702022 12.365184 6.453762 7.744087 27 C 4.963052 8.060004 10.999671 4.865851 6.834407 28 C 6.063540 9.974986 13.459598 7.381900 8.796231 29 C 6.277267 9.418210 12.211153 6.036344 8.003968 30 C 6.748475 10.301073 13.393633 7.206009 8.916182 31 C 8.171281 11.689377 14.646080 8.434803 10.171005 32 H 2.788341 2.392329 6.060812 3.295996 4.032889 33 H 3.237526 3.871977 7.397242 2.524566 2.072540 34 H 3.185053 2.297431 6.429723 3.339572 2.055342 35 H 4.386683 4.974612 6.910202 2.510269 5.181259 36 H 4.820494 3.960595 5.425587 3.092608 5.112023 37 H 3.909041 4.668125 7.042386 3.831165 5.900330 38 H 5.131834 4.526853 6.302819 0.971615 2.522116 39 H 6.390540 4.478954 4.486538 2.329372 3.892594 40 H 6.939021 2.573562 2.603317 5.817625 4.982944 41 H 8.298878 5.180612 2.589027 4.749508 5.408430 42 H 5.648485 2.990764 5.849130 4.864065 2.123796 43 H 2.442510 6.799876 11.062874 6.058578 6.586857 44 H 7.925826 5.989976 6.567125 4.655842 3.121581 45 H 4.421559 8.665065 12.603551 6.928865 7.922658 46 H 4.892217 7.451428 10.081345 3.976852 6.232083 47 H 6.760514 10.823931 14.448547 8.405904 9.670219 48 H 7.097822 9.900401 12.327335 6.217584 8.361166 6 7 8 9 10 6 N 0.000000 7 N 5.203599 0.000000 8 N 7.028098 2.251486 0.000000 9 N 7.589529 10.925806 13.012692 0.000000 10 C 3.205938 2.955309 4.402222 10.343617 0.000000 11 C 2.479785 4.452487 5.825074 10.010071 1.553483 12 C 3.577834 2.420363 3.594095 10.431350 1.543447 13 C 4.635960 3.280949 4.147764 11.759817 1.526398 14 C 2.980889 5.377039 6.881656 10.012318 2.539372 15 C 1.295230 4.924618 6.456292 8.845325 2.526125 16 C 5.505215 4.073772 4.245851 12.876586 2.557928 17 C 5.433933 3.598592 4.518649 12.113008 2.540547 18 C 1.375801 6.064594 7.816340 6.845043 4.389665 19 C 6.826780 4.959962 4.706069 14.159470 3.846173 20 C 6.768745 4.565629 4.954664 13.456939 3.829686 21 C 6.082909 2.197300 1.321082 12.482393 3.520989 22 C 2.309335 6.452731 7.902647 7.752363 4.739279 23 C 7.345048 5.140378 5.022120 14.396873 4.310261 24 C 2.448440 6.838005 8.750121 5.378783 5.505554 25 C 6.509191 1.320302 1.352106 12.075825 4.057817 26 C 3.734491 7.966543 9.785292 4.820114 6.773360 27 C 2.820431 6.747579 8.842463 4.820588 5.593828 28 C 4.865222 8.865634 10.772872 3.501869 7.877619 29 C 4.201886 7.783970 9.921012 3.501828 6.885379 30 C 5.055964 8.787399 10.838980 2.586268 7.930295 31 C 6.448444 9.940668 12.017810 1.159558 9.250031 32 H 3.318620 4.916852 5.905818 10.905022 2.132812 33 H 3.017425 2.715271 4.195945 9.463702 2.150552 34 H 3.977400 3.295393 3.911189 11.033186 2.194144 35 H 2.728130 5.317276 7.084784 9.207848 2.809587 36 H 4.013517 5.452024 6.766295 10.959969 2.750847 37 H 3.219366 6.383846 7.831446 10.051375 3.485424 38 H 3.789819 2.022816 4.123998 9.715802 1.927001 39 H 5.191430 3.547628 4.892041 11.394280 2.708172 40 H 7.568669 5.763241 5.187936 15.010530 4.704376 41 H 7.498393 5.172965 5.593818 13.845327 4.699389 42 H 6.386397 3.221624 2.148603 13.039627 3.916005 43 H 3.348692 7.282055 8.626746 7.722640 5.747042 44 H 7.239302 2.096574 2.144240 12.323611 4.891414 45 H 4.094883 8.304776 9.957667 5.620039 7.045093 46 H 2.438776 6.063338 8.216181 5.637102 4.837786 47 H 5.828448 9.780667 11.619073 3.483653 8.844160 48 H 4.828429 7.982979 10.185198 3.483665 7.228808 11 12 13 14 15 11 C 0.000000 12 C 2.538258 0.000000 13 C 2.516070 2.524417 0.000000 14 C 1.526002 3.890770 3.054112 0.000000 15 C 1.500144 2.876298 3.848169 2.482197 0.000000 16 C 3.166405 3.065080 1.390031 3.839056 4.483997 17 C 3.538275 3.649185 1.392205 3.572881 4.871290 18 C 3.659979 4.400378 5.860936 4.259296 2.213809 19 C 4.437057 4.368968 2.443205 4.850235 5.816306 20 C 4.712336 4.804033 2.431724 4.632856 6.126156 21 C 4.793406 2.523293 3.432590 5.994673 5.376832 22 C 3.901929 4.473660 6.137146 4.769637 2.429276 23 C 5.049872 5.066375 2.783880 5.155904 6.497059 24 C 4.919772 5.543676 6.993644 5.289988 3.574005 25 C 5.582028 3.464052 3.998584 6.491808 6.157132 26 C 6.148073 6.641770 8.275763 6.581837 4.716047 27 C 5.193536 5.854218 7.017203 5.293421 4.108958 28 C 7.334678 7.786927 9.377618 7.640337 5.960066 29 C 6.551895 7.124701 8.283082 6.557747 5.490674 30 C 7.512217 8.002348 9.385233 7.633811 6.287884 31 C 8.883919 9.331799 10.683011 8.931702 7.696321 32 H 1.090427 2.802148 2.632021 2.152651 2.108895 33 H 2.846926 1.088504 3.443927 4.169162 2.625426 34 H 2.715775 1.085490 2.893347 4.193758 3.015001 35 H 2.153158 4.161067 3.517071 1.086993 2.720305 36 H 2.163802 4.222226 2.678825 1.088691 3.432343 37 H 2.157630 4.687453 3.994428 1.088454 2.727117 38 H 3.217854 2.427943 2.676926 3.756146 3.736629 39 H 3.718033 3.897322 2.125160 3.560514 4.885539 40 H 5.154014 5.039809 3.415767 5.641060 6.466025 41 H 5.587463 5.717030 3.413985 5.323425 6.974615 42 H 4.944825 2.859140 3.758756 6.230724 5.516726 43 H 4.933386 5.329768 7.130509 5.814505 3.485200 44 H 6.436258 4.443707 4.780208 7.212374 7.011259 45 H 6.334678 6.774014 8.533820 6.910330 4.843419 46 H 4.539584 5.298167 6.185382 4.507024 3.701858 47 H 8.272075 8.666111 10.353158 8.623301 6.853538 48 H 7.011838 7.588888 8.539785 6.865165 6.119426 16 17 18 19 20 16 C 0.000000 17 C 2.366242 0.000000 18 C 6.618801 6.743441 0.000000 19 C 1.380363 2.780335 7.973115 0.000000 20 C 2.749396 1.388159 8.081181 2.420955 0.000000 21 C 3.411033 4.182937 6.836169 4.138681 4.804839 22 C 6.631711 7.218558 1.368575 7.985668 8.492290 23 C 2.357761 2.379804 8.595212 1.383256 1.382093 24 C 7.887760 7.714950 1.466484 9.231130 9.083262 25 C 4.525761 4.136195 7.347111 5.119681 4.766814 26 C 9.090059 9.062423 2.502881 10.450995 10.429917 27 C 8.091317 7.499665 2.474372 9.378741 8.863958 28 C 10.282205 10.051655 3.768531 11.633085 11.429072 29 C 9.407126 8.662283 3.750529 10.675989 10.013565 30 C 10.429062 9.877175 4.258806 11.740028 11.244985 31 C 11.771890 11.091745 5.685496 13.066804 12.447380 32 H 2.762573 3.830679 4.305376 3.980764 4.796896 33 H 4.117769 4.453455 3.630624 5.440116 5.704004 34 H 2.948232 4.200913 4.650791 4.234590 5.202866 35 H 4.557816 3.782096 4.045197 5.573046 4.940267 36 H 3.381504 2.936478 5.318493 4.156424 3.786508 37 H 4.560391 4.568555 4.300871 5.513892 5.517047 38 H 3.949248 2.842621 4.895345 4.994741 4.151146 39 H 3.343278 1.079625 6.517335 3.859916 2.142474 40 H 2.146510 3.859164 8.637871 1.078881 3.402923 41 H 3.828870 2.159410 8.837304 3.391474 1.079590 42 H 3.353665 4.696163 7.065377 4.018046 5.211333 43 H 7.544049 8.250203 2.210285 8.889685 9.512351 44 H 5.393281 4.649173 8.085098 5.858553 5.161386 45 H 9.206480 9.448710 2.733166 10.574380 10.794323 46 H 7.337544 6.551861 2.660168 8.576367 7.900527 47 H 11.206738 11.074280 4.640934 12.568353 12.452017 48 H 9.749535 8.749826 4.615098 10.959982 10.062865 21 22 23 24 25 21 C 0.000000 22 C 6.794216 0.000000 23 C 4.762076 8.800980 0.000000 24 C 7.895584 2.531870 9.737909 0.000000 25 C 2.087133 7.657220 5.202652 8.121879 0.000000 26 C 8.911713 3.018025 11.033250 1.399093 9.211030 27 C 8.139870 3.764891 9.691671 1.398700 8.030245 28 C 9.994742 4.397747 12.129555 2.417551 10.091568 29 C 9.310710 4.943824 10.917784 2.418287 9.022131 30 C 10.179831 5.202295 12.081698 2.792516 10.009159 31 C 11.434954 6.605542 13.346557 4.219226 11.122279 32 H 4.767520 4.221258 4.829391 5.677486 5.908429 33 H 3.238240 3.781051 6.088317 4.661319 3.879974 34 H 2.642343 4.406176 5.187614 5.936907 4.126720 35 H 6.316192 4.846492 5.701511 4.826307 6.494208 36 H 5.972898 5.788563 4.296724 6.344311 6.425143 37 H 6.864102 4.692583 5.909680 5.329671 7.510275 38 H 3.744588 5.590514 5.040363 5.599083 3.221657 39 H 4.668830 7.182880 3.363008 7.318596 4.214109 40 H 4.590216 8.502881 2.156414 9.959466 5.817638 41 H 5.636009 9.353912 2.137008 9.740521 5.274788 42 H 1.077117 6.822112 4.896636 8.237653 3.143545 43 H 7.510146 1.076281 9.768336 2.937962 8.441059 44 H 3.128001 8.504494 5.727692 8.731934 1.077060 45 H 9.000840 2.719526 11.276837 2.156605 9.518449 46 H 7.563092 4.027135 8.791422 2.139442 7.351398 47 H 10.826018 5.055663 13.115422 3.397029 10.980609 48 H 9.684025 5.882164 11.068813 3.398061 9.182928 26 27 28 29 30 26 C 0.000000 27 C 2.409056 0.000000 28 C 1.381134 2.782146 0.000000 29 C 2.782928 1.382023 2.421594 0.000000 30 C 2.404930 2.404281 1.398993 1.397768 0.000000 31 C 3.708820 3.709011 2.447022 2.446736 1.426710 32 H 6.798942 6.118167 8.060049 7.492570 8.367401 33 H 5.702716 5.014468 6.812243 6.245665 7.050811 34 H 6.925982 6.454994 8.163469 7.766967 8.539141 35 H 6.178243 4.576037 7.103750 5.757666 6.927555 36 H 7.653967 6.269191 8.694862 7.498679 8.630743 37 H 6.516949 5.459533 7.590423 6.700139 7.673847 38 H 6.893123 5.303623 7.758951 6.381893 7.539637 39 H 8.694664 6.925705 9.576085 7.996287 9.269369 40 H 11.122584 10.212535 12.353070 11.537085 12.547444 41 H 11.112675 9.388190 12.037043 10.458064 11.743152 42 H 9.188773 8.636047 10.350708 9.861987 10.661515 43 H 2.908520 4.307737 4.241512 5.305536 5.281579 44 H 9.823896 8.500806 10.603081 9.384972 10.404939 45 H 1.080633 3.393962 2.125372 3.863497 3.378837 46 H 3.383093 1.079599 3.861658 2.140910 3.387028 47 H 2.140151 3.862355 1.080220 3.399736 2.152088 48 H 3.863270 2.141638 3.399886 1.080355 2.150825 31 32 33 34 35 31 C 0.000000 32 H 9.764139 0.000000 33 H 8.369008 3.318784 0.000000 34 H 9.909077 2.561337 1.772664 0.000000 35 H 8.163014 3.051399 4.245778 4.686456 0.000000 36 H 9.899949 2.502484 4.719828 4.513005 1.770737 37 H 8.971222 2.478304 4.894698 4.821707 1.768293 38 H 8.712392 4.021784 2.544767 3.482237 3.454241 39 H 10.415801 4.278288 4.487974 4.651955 3.448226 40 H 13.900663 4.516235 6.118389 4.701671 6.456126 41 H 12.881052 5.765875 6.551648 6.204334 5.486550 42 H 11.962632 4.686118 3.630274 2.540566 6.708254 43 H 6.614525 5.154613 4.596383 5.166076 5.904625 44 H 11.430770 6.842719 4.767171 5.174705 7.103034 45 H 4.570310 6.834542 5.859457 6.894369 6.664431 46 H 4.584655 5.545995 4.576204 5.997607 3.686440 47 H 2.667702 8.937566 7.673654 8.976577 8.131167 48 H 2.667352 8.015132 6.764814 8.329187 5.953420 36 37 38 39 40 36 H 0.000000 37 H 1.767702 0.000000 38 H 3.935456 4.792671 0.000000 39 H 3.061383 4.608668 2.381294 0.000000 40 H 4.977957 6.182126 5.966429 4.938718 0.000000 41 H 4.436370 6.201406 4.705939 2.493336 4.286116 42 H 6.207408 6.989266 4.557092 5.338274 4.234247 43 H 6.830242 5.665594 6.565618 8.234361 9.341090 44 H 7.102504 8.264831 3.738574 4.569975 6.585233 45 H 7.989366 6.769155 7.382314 9.192551 11.158917 46 H 5.411395 4.804169 4.447876 5.923762 9.460025 47 H 9.690038 8.521242 8.766876 10.624688 13.251711 48 H 7.718705 7.076580 6.506933 7.980262 11.876782 41 42 43 44 45 41 H 0.000000 42 H 6.128709 0.000000 43 H 10.392802 7.468553 0.000000 44 H 5.469145 4.156258 9.292014 0.000000 45 H 11.550438 9.158582 2.244709 10.208445 0.000000 46 H 8.377680 8.118528 4.776404 7.794580 4.282040 47 H 13.081900 11.137134 4.689155 11.499720 2.448322 48 H 10.401357 10.320389 6.323720 9.437685 4.943819 46 47 48 46 H 0.000000 47 H 4.941876 0.000000 48 H 2.473696 4.291263 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900292 0.0620407 0.0603241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201049746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802892961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000005 -0.000072 0.000030 Rot= 1.000000 -0.000032 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3316 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906553 A.U. after 6 cycles NFock= 6 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 -0.000004907 0.000009876 -0.000000877 2 9 0.000000494 -0.000001555 -0.000005642 3 9 0.000008108 0.000000537 0.000004675 4 8 0.000005908 -0.000002862 0.000001043 5 7 0.000017735 -0.000004346 0.000000375 6 7 0.000001115 0.000004474 -0.000001746 7 7 0.000006543 0.000000638 0.000001460 8 7 -0.000006366 -0.000011576 0.000002237 9 7 0.000003085 0.000011891 -0.000006059 10 6 0.000005653 0.000005876 -0.000005325 11 6 -0.000002557 -0.000001921 0.000004980 12 6 -0.000010591 0.000003949 0.000000943 13 6 -0.000005827 -0.000000510 -0.000000024 14 6 -0.000000016 -0.000005604 -0.000013163 15 6 -0.000000364 -0.000008732 0.000002417 16 6 -0.000012424 -0.000008659 0.000008621 17 6 -0.000001934 0.000001438 -0.000003943 18 6 -0.000013817 -0.000001002 -0.000000490 19 6 0.000021000 0.000000502 0.000012142 20 6 -0.000003018 0.000000618 0.000002422 21 6 -0.000011699 0.000001673 0.000009841 22 6 0.000010514 -0.000009224 -0.000001548 23 6 -0.000012868 0.000001081 -0.000020341 24 6 0.000010113 0.000001217 0.000008333 25 6 -0.000003696 0.000002385 0.000012443 26 6 0.000003147 -0.000001478 0.000003875 27 6 0.000002050 0.000007133 -0.000023058 28 6 0.000002052 -0.000000612 0.000011206 29 6 -0.000007274 0.000002524 -0.000000732 30 6 -0.000000293 0.000009670 -0.000012548 31 6 -0.000008349 -0.000010259 0.000013814 32 1 -0.000000134 -0.000002123 -0.000005513 33 1 -0.000001695 -0.000000441 0.000004277 34 1 0.000002255 -0.000005138 -0.000003946 35 1 0.000001356 0.000001930 -0.000002919 36 1 0.000003520 0.000002338 -0.000000963 37 1 -0.000000545 0.000003364 -0.000003609 38 1 -0.000003340 0.000000073 0.000003727 39 1 -0.000000755 0.000002982 0.000002695 40 1 -0.000003173 -0.000003395 -0.000001379 41 1 -0.000000308 0.000003087 -0.000001721 42 1 0.000003094 -0.000001542 0.000004167 43 1 0.000003411 -0.000005105 -0.000002304 44 1 0.000001276 -0.000001539 0.000004761 45 1 -0.000000084 -0.000000894 -0.000002988 46 1 0.000004656 0.000003546 0.000002177 47 1 0.000000139 0.000000368 0.000000312 48 1 -0.000001192 0.000005347 -0.000002107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023058 RMS 0.000006436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016780 RMS 0.000003544 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.18D-08 DEPred=-3.49D-08 R= 6.25D-01 Trust test= 6.25D-01 RLast= 2.82D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00250 0.00431 0.00577 0.00719 Eigenvalues --- 0.00987 0.01100 0.01340 0.01434 0.01592 Eigenvalues --- 0.01758 0.01851 0.01882 0.02107 0.02117 Eigenvalues --- 0.02178 0.02186 0.02195 0.02206 0.02225 Eigenvalues --- 0.02227 0.02239 0.02249 0.02256 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02420 0.02446 0.02534 0.02546 0.03119 Eigenvalues --- 0.03359 0.03986 0.04950 0.05051 0.05351 Eigenvalues --- 0.05557 0.05671 0.05745 0.05916 0.06216 Eigenvalues --- 0.06983 0.07593 0.08200 0.09253 0.12878 Eigenvalues --- 0.15292 0.15476 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16059 0.16110 0.16593 0.16915 Eigenvalues --- 0.17981 0.18922 0.19709 0.21853 0.22140 Eigenvalues --- 0.22476 0.22787 0.23029 0.23436 0.23947 Eigenvalues --- 0.24271 0.24611 0.24718 0.24955 0.25000 Eigenvalues --- 0.25057 0.25284 0.25684 0.26173 0.27119 Eigenvalues --- 0.28196 0.28340 0.29315 0.29888 0.30427 Eigenvalues --- 0.31731 0.32564 0.33331 0.34505 0.34931 Eigenvalues --- 0.34971 0.35051 0.35171 0.35288 0.35867 Eigenvalues --- 0.35932 0.35938 0.35973 0.36027 0.36054 Eigenvalues --- 0.36141 0.36293 0.36356 0.36488 0.36603 Eigenvalues --- 0.37821 0.41017 0.41632 0.42177 0.42901 Eigenvalues --- 0.43479 0.45132 0.45645 0.46125 0.47079 Eigenvalues --- 0.47151 0.47384 0.48015 0.48096 0.48364 Eigenvalues --- 0.48914 0.49411 0.50492 0.52344 0.52877 Eigenvalues --- 0.53526 0.54340 0.56095 0.57514 0.61496 Eigenvalues --- 0.65547 0.65871 1.28899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.38128714D-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=F Rises=F RFO-DIIS coefs: 1.13136 -0.00833 -0.12303 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035641 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00003 0.00001 -0.00002 3.29431 R2 3.23204 0.00000 0.00001 0.00001 0.00002 3.23206 R3 2.55491 -0.00000 -0.00000 -0.00001 -0.00001 2.55490 R4 2.53267 -0.00001 0.00000 -0.00001 -0.00001 2.53266 R5 2.65774 -0.00000 0.00001 -0.00001 0.00000 2.65774 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00001 -0.00000 0.00001 2.55152 R8 2.73094 -0.00001 0.00000 -0.00002 -0.00001 2.73092 R9 2.53007 0.00001 -0.00000 0.00001 0.00001 2.53008 R10 2.44763 0.00000 0.00000 0.00000 0.00001 2.44764 R11 2.59989 -0.00000 -0.00001 0.00000 -0.00001 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00001 2.49501 R13 2.49648 -0.00000 -0.00000 -0.00000 -0.00000 2.49648 R14 2.55511 0.00000 -0.00001 0.00000 -0.00001 2.55510 R15 2.19125 0.00001 -0.00000 0.00001 0.00000 2.19125 R16 2.93566 0.00000 -0.00002 0.00001 -0.00001 2.93565 R17 2.91669 0.00000 0.00001 0.00002 0.00002 2.91671 R18 2.88447 0.00001 -0.00000 0.00003 0.00003 2.88450 R19 2.88373 0.00001 0.00001 0.00002 0.00002 2.88375 R20 2.83486 0.00000 0.00000 0.00001 0.00001 2.83487 R21 2.06061 -0.00000 0.00001 -0.00001 -0.00000 2.06061 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05128 -0.00000 0.00000 -0.00001 -0.00001 2.05127 R24 2.62678 0.00000 0.00001 0.00001 0.00002 2.62680 R25 2.63089 0.00000 -0.00001 0.00001 -0.00001 2.63088 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05733 -0.00000 0.00000 -0.00001 -0.00001 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00001 -0.00001 2.05687 R29 2.60851 -0.00001 -0.00000 -0.00002 -0.00002 2.60849 R30 2.62324 0.00000 0.00001 0.00000 0.00001 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00001 -0.00000 0.00000 2.58623 R33 2.77125 0.00001 0.00000 0.00002 0.00003 2.77128 R34 2.61398 0.00001 0.00000 0.00002 0.00002 2.61400 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03879 R36 2.61178 -0.00000 -0.00001 -0.00000 -0.00001 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64390 0.00000 -0.00000 0.00000 0.00000 2.64391 R41 2.64316 0.00002 -0.00000 0.00003 0.00002 2.64318 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00001 2.60996 R44 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R45 2.61164 -0.00001 0.00000 -0.00001 -0.00001 2.61164 R46 2.04015 -0.00001 0.00000 -0.00001 -0.00001 2.04014 R47 2.64371 0.00001 -0.00000 0.00002 0.00001 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64140 0.00000 -0.00000 0.00001 0.00000 2.64140 R50 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R51 2.69609 -0.00001 0.00001 -0.00002 -0.00001 2.69608 A1 1.56025 0.00000 0.00001 0.00000 0.00001 1.56026 A2 1.86454 -0.00001 0.00001 -0.00002 -0.00002 1.86452 A3 2.09304 0.00000 0.00001 0.00001 0.00001 2.09305 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26846 -0.00001 -0.00002 -0.00002 -0.00004 2.26843 A6 1.95338 -0.00000 -0.00000 0.00000 0.00000 1.95339 A7 1.79042 -0.00000 0.00000 -0.00001 -0.00000 1.79042 A8 1.79167 -0.00000 0.00001 -0.00000 0.00001 1.79168 A9 1.87204 -0.00000 0.00001 -0.00002 -0.00001 1.87202 A10 1.89699 0.00000 -0.00000 0.00003 0.00003 1.89702 A11 1.92940 0.00000 -0.00002 0.00004 0.00003 1.92943 A12 1.92143 -0.00000 -0.00001 -0.00001 -0.00001 1.92142 A13 1.91211 0.00000 0.00002 -0.00002 0.00000 1.91211 A14 1.93096 -0.00000 0.00000 -0.00003 -0.00003 1.93093 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00001 1.93896 A16 1.94820 -0.00000 0.00001 -0.00001 -0.00000 1.94819 A17 1.85395 -0.00000 0.00001 -0.00000 0.00001 1.85396 A18 1.92365 0.00000 0.00001 -0.00001 0.00000 1.92365 A19 1.91282 -0.00000 -0.00001 -0.00001 -0.00001 1.91281 A20 1.88399 0.00000 -0.00003 0.00003 0.00001 1.88400 A21 1.92840 0.00000 0.00000 0.00002 0.00003 1.92843 A22 1.90169 -0.00000 0.00001 -0.00000 0.00000 1.90169 A23 1.88100 0.00000 -0.00000 0.00000 -0.00000 1.88100 A24 1.89106 0.00000 -0.00001 0.00004 0.00003 1.89109 A25 1.95429 -0.00001 -0.00001 -0.00005 -0.00006 1.95424 A26 1.90682 -0.00000 0.00001 -0.00002 -0.00000 1.90682 A27 2.13828 -0.00000 0.00000 -0.00001 -0.00001 2.13827 A28 2.11110 0.00000 -0.00001 0.00001 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00001 2.03381 A30 1.91704 0.00000 -0.00001 0.00001 0.00000 1.91704 A31 1.93003 -0.00000 -0.00000 -0.00001 -0.00001 1.93002 A32 1.92171 -0.00000 0.00001 -0.00002 -0.00001 1.92171 A33 1.90158 0.00000 -0.00000 0.00001 0.00001 1.90159 A34 1.89803 0.00000 0.00001 0.00000 0.00001 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98686 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-0.00001 1.92595 A55 2.14136 -0.00000 0.00002 -0.00000 0.00002 2.14138 A56 2.21584 0.00000 -0.00002 0.00001 -0.00001 2.21583 A57 1.92424 -0.00000 -0.00001 -0.00001 -0.00002 1.92422 A58 2.10746 0.00000 0.00001 0.00001 0.00002 2.10748 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06728 -0.00000 -0.00000 -0.00001 -0.00002 2.06727 A61 2.08312 0.00000 0.00000 0.00002 0.00002 2.08314 A62 2.13278 -0.00000 0.00000 -0.00001 -0.00000 2.13277 A63 2.12410 -0.00001 0.00001 -0.00002 -0.00002 2.12408 A64 2.08441 0.00000 -0.00000 0.00001 0.00001 2.08442 A65 2.07468 0.00000 -0.00000 0.00001 0.00001 2.07469 A66 2.00370 0.00000 -0.00001 0.00001 -0.00000 2.00370 A67 2.12319 -0.00001 0.00000 -0.00002 -0.00002 2.12317 A68 2.15628 0.00000 0.00000 0.00002 0.00002 2.15630 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 0.00000 2.09968 A71 2.07493 0.00000 -0.00001 0.00001 0.00000 2.07493 A72 2.10901 -0.00000 -0.00000 -0.00001 -0.00001 2.10900 A73 2.07360 0.00000 -0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00001 0.00000 0.00001 2.10058 A75 2.09045 -0.00000 0.00001 -0.00001 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 -0.00001 0.00001 0.00000 2.09295 A78 2.08994 -0.00000 0.00001 -0.00001 0.00000 2.08994 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09250 0.00000 -0.00001 0.00001 0.00000 2.09250 A81 2.09372 0.00001 -0.00001 0.00002 0.00001 2.09373 A82 2.09419 -0.00000 0.00001 -0.00001 -0.00000 2.09419 A83 2.09528 -0.00000 0.00000 -0.00001 -0.00001 2.09527 A84 3.14169 0.00001 -0.00002 0.00008 0.00005 3.14174 A85 3.14213 -0.00001 -0.00002 -0.00006 -0.00009 3.14205 D1 0.00579 -0.00001 0.00002 -0.00022 -0.00020 0.00559 D2 -3.13044 -0.00000 0.00001 -0.00012 -0.00010 -3.13054 D3 -0.00510 0.00001 -0.00001 0.00021 0.00020 -0.00490 D4 3.13778 0.00000 0.00001 0.00011 0.00011 3.13790 D5 -2.88945 0.00000 0.00004 -0.00007 -0.00003 -2.88948 D6 -0.81250 -0.00000 0.00004 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D43 1.25156 -0.00000 -0.00005 -0.00006 -0.00011 1.25145 D44 -0.85260 0.00000 -0.00005 -0.00004 -0.00009 -0.85269 D45 -0.83350 -0.00000 -0.00002 -0.00007 -0.00009 -0.83360 D46 -2.91564 -0.00000 -0.00003 -0.00011 -0.00013 -2.91577 D47 1.26338 -0.00000 -0.00003 -0.00008 -0.00011 1.26327 D48 -3.03981 -0.00000 0.00001 -0.00014 -0.00013 -3.03993 D49 0.10151 -0.00000 -0.00001 -0.00014 -0.00015 0.10136 D50 1.18398 -0.00000 0.00000 -0.00013 -0.00013 1.18385 D51 -1.95789 -0.00000 -0.00002 -0.00013 -0.00015 -1.95804 D52 -0.93752 0.00000 -0.00000 -0.00009 -0.00009 -0.93761 D53 2.20380 0.00000 -0.00002 -0.00009 -0.00011 2.20369 D54 1.12629 -0.00000 0.00002 0.00004 0.00007 1.12635 D55 -0.97309 -0.00000 0.00004 0.00003 0.00007 -0.97302 D56 -3.06718 -0.00000 0.00003 0.00004 0.00007 -3.06711 D57 -1.04248 0.00000 0.00001 0.00007 0.00007 -1.04241 D58 3.14133 0.00000 0.00002 0.00005 0.00007 3.14140 D59 1.04724 0.00000 0.00001 0.00006 0.00008 1.04732 D60 -3.11350 -0.00000 0.00004 0.00003 0.00007 -3.11343 D61 1.07031 -0.00000 0.00005 0.00002 0.00007 1.07038 D62 -1.02378 -0.00000 0.00004 0.00003 0.00008 -1.02370 D63 1.84533 -0.00000 0.00012 -0.00042 -0.00030 1.84503 D64 -1.29028 -0.00000 0.00012 -0.00031 -0.00019 -1.29047 D65 -2.27442 -0.00000 0.00013 -0.00044 -0.00030 -2.27473 D66 0.87316 -0.00000 0.00013 -0.00032 -0.00020 0.87296 D67 -0.18584 -0.00000 0.00012 -0.00043 -0.00031 -0.18616 D68 2.96173 0.00000 0.00011 -0.00032 -0.00021 2.96153 D69 0.00558 0.00000 -0.00002 0.00002 0.00000 0.00558 D70 3.13876 -0.00000 -0.00002 -0.00001 -0.00002 3.13873 D71 -3.13574 0.00000 0.00000 0.00002 0.00002 -3.13572 D72 -0.00257 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D73 -3.14054 -0.00000 0.00001 0.00000 0.00002 -3.14052 D74 0.00755 -0.00000 0.00002 -0.00000 0.00001 0.00756 D75 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D76 -3.13431 -0.00000 -0.00000 -0.00000 -0.00001 -3.13431 D77 3.13581 -0.00000 -0.00000 -0.00001 -0.00002 3.13580 D78 -0.00295 -0.00000 -0.00000 -0.00001 -0.00001 -0.00296 D79 0.00252 0.00000 -0.00000 0.00001 0.00001 0.00252 D80 -3.13625 0.00000 0.00000 0.00001 0.00001 -3.13624 D81 0.00088 0.00000 0.00001 -0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 D83 3.13585 0.00000 0.00000 0.00000 0.00001 3.13586 D84 -0.00565 0.00000 -0.00001 0.00001 -0.00000 -0.00565 D85 0.00371 -0.00001 0.00000 -0.00018 -0.00018 0.00354 D86 -3.13931 -0.00000 -0.00002 -0.00006 -0.00008 -3.13939 D87 -3.13987 -0.00000 0.00003 -0.00011 -0.00009 -3.13995 D88 0.00030 -0.00000 0.00001 0.00000 0.00001 0.00031 D89 -3.06933 0.00000 -0.00034 -0.00003 -0.00037 -3.06970 D90 0.07196 0.00000 -0.00033 -0.00003 -0.00036 0.07160 D91 0.07433 -0.00000 -0.00036 -0.00010 -0.00046 0.07387 D92 -3.06757 -0.00000 -0.00036 -0.00009 -0.00045 -3.06802 D93 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00067 -0.00000 0.00000 -0.00001 -0.00000 -0.00067 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13807 D97 3.13969 -0.00000 -0.00001 -0.00000 -0.00001 3.13968 D98 -0.00095 0.00000 -0.00001 0.00001 -0.00000 -0.00095 D99 -0.00199 -0.00000 0.00001 -0.00000 0.00000 -0.00199 D100 3.14055 0.00000 0.00001 0.00000 0.00001 3.14056 D101 -3.13957 0.00000 -0.00001 0.00000 -0.00001 -3.13958 D102 0.00748 -0.00000 -0.00004 -0.00001 -0.00005 0.00744 D103 0.00234 -0.00000 -0.00002 -0.00001 -0.00002 0.00231 D104 -3.13380 -0.00000 -0.00004 -0.00002 -0.00006 -3.13386 D105 3.14041 -0.00000 0.00001 0.00000 0.00001 3.14042 D106 0.00045 0.00000 0.00001 0.00001 0.00001 0.00046 D107 -0.00149 0.00000 0.00001 0.00001 0.00002 -0.00146 D108 -3.14145 0.00000 0.00001 0.00001 0.00002 -3.14143 D109 -0.00172 -0.00000 0.00001 -0.00000 0.00001 -0.00171 D110 -3.14038 -0.00000 -0.00000 -0.00000 -0.00001 -3.14039 D111 3.13449 0.00000 0.00003 0.00001 0.00004 3.13454 D112 -0.00417 0.00000 0.00002 0.00001 0.00003 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00001 -3.14096 D115 3.13997 -0.00000 0.00000 -0.00001 -0.00000 3.13996 D116 -0.00102 -0.00000 0.00000 -0.00001 -0.00001 -0.00102 D117 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13890 0.00000 0.00002 0.00001 0.00002 3.13892 D120 -0.00126 0.00000 0.00001 0.00001 0.00002 -0.00124 D121 0.00061 -0.00000 -0.00001 -0.00000 -0.00001 0.00060 D122 3.14077 -0.00000 -0.00000 0.00000 -0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002113 0.000006 NO RMS Displacement 0.000356 0.000004 NO Predicted change in Energy=-1.170759D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746551 -1.564862 2.599743 2 9 0 -3.557456 -0.954882 1.730075 3 9 0 -6.923400 -0.957096 -1.512309 4 8 0 -0.782832 0.322604 -1.210601 5 7 0 -2.190129 1.985929 0.815200 6 7 0 1.565090 -1.041399 0.233788 7 7 0 -1.982377 2.729070 -0.292785 8 7 0 -3.805493 3.455114 0.810978 9 7 0 8.666703 0.761776 -1.745326 10 6 0 -1.503956 -0.181781 -0.113521 11 6 0 -0.863091 -1.543192 0.272679 12 6 0 -1.380693 0.813909 1.059369 13 6 0 -2.968619 -0.394221 -0.487108 14 6 0 -0.774570 -2.471000 -0.935648 15 6 0 0.493342 -1.361196 0.887023 16 6 0 -3.929599 -0.772963 0.443100 17 6 0 -3.407292 -0.213707 -1.796002 18 6 0 2.658223 -0.932710 1.062075 19 6 0 -5.260589 -0.968815 0.134103 20 6 0 -4.734077 -0.399750 -2.159364 21 6 0 -3.285603 2.422021 1.449480 22 6 0 2.398880 -1.180143 2.382878 23 6 0 -5.637253 -0.774498 -1.182635 24 6 0 3.955587 -0.572878 0.480713 25 6 0 -2.976138 3.597163 -0.247404 26 6 0 5.120898 -0.529093 1.253759 27 6 0 4.036661 -0.264795 -0.881237 28 6 0 6.332906 -0.185491 0.687639 29 6 0 5.243982 0.079431 -1.459042 30 6 0 6.400816 0.121270 -0.675626 31 6 0 7.650787 0.474818 -1.265590 32 1 0 -1.516477 -1.984783 1.025748 33 1 0 -0.338308 1.115545 1.144741 34 1 0 -1.704974 0.377080 1.998678 35 1 0 -0.101561 -2.047974 -1.677039 36 1 0 -1.756235 -2.607407 -1.386170 37 1 0 -0.393876 -3.444655 -0.632671 38 1 0 -1.026705 1.258750 -1.301125 39 1 0 -2.679539 0.073924 -2.539798 40 1 0 -5.971766 -1.258266 0.892018 41 1 0 -5.067123 -0.258836 -3.176587 42 1 0 -3.652975 1.968563 2.354794 43 1 0 3.073571 -1.158932 3.221164 44 1 0 -3.098141 4.356459 -1.001488 45 1 0 5.086092 -0.769736 2.306681 46 1 0 3.136818 -0.298747 -1.476762 47 1 0 7.227814 -0.155334 1.291881 48 1 0 5.297724 0.316532 -2.511689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433156 0.000000 3 F 8.723904 4.673611 0.000000 4 O 4.518878 4.240057 6.279748 0.000000 5 N 4.941335 3.369711 6.040079 2.975064 0.000000 6 N 2.557687 5.337306 8.666627 3.075630 4.858438 7 N 5.852488 4.488245 6.284009 2.841193 1.350204 8 N 7.008633 4.511577 5.881038 4.799571 2.183558 9 N 9.328541 12.824016 15.686304 9.474836 11.221659 10 C 3.786753 2.865903 5.650495 1.406416 2.456079 11 C 2.829602 3.119249 6.344843 2.384901 3.809206 12 C 3.543511 2.883881 6.361728 2.398245 1.445142 13 C 4.970064 2.361561 4.124095 2.411419 2.822617 14 C 3.953971 4.141153 6.358660 2.807114 4.993345 15 C 1.743274 4.157499 7.805649 2.977218 4.290620 16 C 5.210047 1.351995 3.580555 3.719830 3.282636 17 C 6.196983 3.606260 3.605014 2.741917 3.624674 18 C 2.533482 6.251511 9.921469 4.310653 5.664443 19 C 6.520765 2.334092 2.340032 4.850391 4.315337 20 C 7.351454 4.101262 2.349989 4.127261 4.583794 21 C 5.785897 3.399428 5.781366 4.212772 1.338862 22 C 1.710331 5.996235 10.105797 5.029377 5.791427 23 C 7.462172 3.583570 1.340224 4.976928 4.847058 24 C 3.971427 7.625789 11.066712 5.110289 6.665523 25 C 6.972169 4.996946 6.158095 4.057225 2.083990 26 C 4.692483 8.701839 12.365251 6.453874 7.743951 27 C 4.963085 8.060136 11.000021 4.866316 6.834952 28 C 6.063512 9.974864 13.459747 7.382087 8.796218 29 C 6.277286 9.418364 12.211568 6.036832 8.004555 30 C 6.748466 10.301101 13.393940 7.206354 8.916493 31 C 8.171265 11.689430 14.646439 8.435172 10.171370 32 H 2.788385 2.392147 6.060749 3.295986 4.032950 33 H 3.237056 3.871976 7.397242 2.524677 2.072535 34 H 3.184712 2.297381 6.429543 3.339579 2.055332 35 H 4.386748 4.974584 6.910473 2.510246 5.181288 36 H 4.820616 3.960584 5.425775 3.092459 5.112047 37 H 3.909309 4.667952 7.042471 3.831126 5.900347 38 H 5.131665 4.526925 6.302824 0.971617 2.522137 39 H 6.390508 4.478950 4.486545 2.329399 3.892467 40 H 6.938739 2.573572 2.603286 5.817662 4.983119 41 H 8.298824 5.180628 2.589045 4.749559 5.408366 42 H 5.648089 2.990975 5.848902 4.864046 2.123810 43 H 2.442533 6.799669 11.062817 6.058658 6.586755 44 H 7.925437 5.990222 6.567147 4.655789 3.121579 45 H 4.421507 8.664737 12.603479 6.928835 7.922221 46 H 4.892271 7.451686 10.081799 3.977509 6.232912 47 H 6.760476 10.823740 14.448638 8.406027 9.670050 48 H 7.097856 9.900671 12.327886 6.218202 8.361999 6 7 8 9 10 6 N 0.000000 7 N 5.203676 0.000000 8 N 7.028153 2.251485 0.000000 9 N 7.589548 10.926254 13.013241 0.000000 10 C 3.206027 2.955347 4.402133 10.343858 0.000000 11 C 2.479793 4.452502 5.824994 10.010105 1.553479 12 C 3.577903 2.420369 3.594067 10.431644 1.543458 13 C 4.636059 3.281065 4.147622 11.760109 1.526412 14 C 2.980830 5.377063 6.881572 10.012195 2.539374 15 C 1.295233 4.924572 6.456207 8.845343 2.526125 16 C 5.505222 4.073995 4.245865 12.876780 2.557942 17 C 5.434124 3.598608 4.518314 12.113442 2.540561 18 C 1.375796 6.064606 7.816372 6.845043 4.389721 19 C 6.826793 4.960168 4.706019 14.159684 3.846171 20 C 6.768929 4.565686 4.954309 13.457395 3.829709 21 C 6.082961 2.197309 1.321079 12.482821 3.520941 22 C 2.309338 6.452638 7.902577 7.752336 4.739290 23 C 7.345151 5.140520 5.021898 14.397219 4.310274 24 C 2.448461 6.838171 8.750323 5.378770 5.505696 25 C 6.509266 1.320304 1.352102 12.076379 4.057790 26 C 3.734510 7.966425 9.785214 4.820123 6.773387 27 C 2.820471 6.748209 8.843116 4.820559 5.594168 28 C 4.865247 8.865655 10.772945 3.501891 7.877708 29 C 4.201925 7.784665 9.921755 3.501796 6.885733 30 C 5.055994 8.787782 10.839430 2.586262 7.930524 31 C 6.448470 9.941120 12.018347 1.159559 9.250281 32 H 3.318618 4.916910 5.905776 10.905026 2.132816 33 H 3.017477 2.715309 4.195992 9.464030 2.150585 34 H 3.977466 3.295393 3.911151 11.033460 2.194110 35 H 2.728036 5.317310 7.084725 9.207704 2.809622 36 H 4.013457 5.452029 6.766172 10.959837 2.750807 37 H 3.219307 6.383866 7.831351 10.051177 3.485418 38 H 3.789993 2.022845 4.123913 9.716298 1.926993 39 H 5.191686 3.547521 4.891617 11.394803 2.708172 40 H 7.568652 5.763491 5.187992 15.010693 4.704387 41 H 7.498620 5.172963 5.593372 13.845870 4.699411 42 H 6.386449 3.221636 2.148596 13.040007 3.915973 43 H 3.348693 7.281964 8.626699 7.722582 5.747060 44 H 7.239371 2.096565 2.144249 12.324228 4.891374 45 H 4.094892 8.304343 9.957247 5.620060 7.044984 46 H 2.438819 6.064292 8.217111 5.637062 4.838273 47 H 5.828474 9.780520 11.618970 3.483693 8.844188 48 H 4.828476 7.983969 10.186235 3.483615 7.229272 11 12 13 14 15 11 C 0.000000 12 C 2.538251 0.000000 13 C 2.516079 2.524416 0.000000 14 C 1.526014 3.890772 3.054186 0.000000 15 C 1.500151 2.876246 3.848175 2.482216 0.000000 16 C 3.166349 3.065105 1.390041 3.839074 4.483915 17 C 3.538351 3.649142 1.392201 3.573067 4.871376 18 C 3.659985 4.400401 5.860997 4.259261 2.213809 19 C 4.437015 4.368960 2.443192 4.850288 5.816234 20 C 4.712412 4.803998 2.431731 4.633062 6.126236 21 C 4.793364 2.523270 3.432502 5.994646 5.376757 22 C 3.901949 4.473600 6.137144 4.769666 2.429287 23 C 5.049896 5.066352 2.783878 5.156046 6.497069 24 C 4.919802 5.543817 6.993799 5.289928 3.574028 25 C 5.581997 3.464044 3.998582 6.491778 6.157072 26 C 6.148092 6.641696 8.275813 6.581873 4.716053 27 C 5.193591 5.854680 7.017552 5.293226 4.109007 28 C 7.334707 7.786950 9.377738 7.640342 5.960079 29 C 6.551954 7.125178 8.283466 6.557561 5.490719 30 C 7.512261 8.002614 9.385498 7.633717 6.287910 31 C 8.883961 9.332098 10.683307 8.931593 7.696344 32 H 1.090426 2.802185 2.631983 2.152651 2.108905 33 H 2.846889 1.088503 3.443960 4.169131 2.625321 34 H 2.715748 1.085486 2.893240 4.193743 3.014959 35 H 2.153168 4.161067 3.517223 1.086992 2.720292 36 H 2.163802 4.222214 2.678877 1.088688 3.432353 37 H 2.157634 4.687449 3.994450 1.088451 2.727165 38 H 3.217842 2.427987 2.676933 3.756086 3.736663 39 H 3.718141 3.897253 2.125150 3.560736 4.885678 40 H 5.153961 5.039828 3.415765 5.641093 6.465929 41 H 5.587565 5.716980 3.413992 5.323672 6.974732 42 H 4.944803 2.859129 3.758657 6.230726 5.516665 43 H 4.933410 5.329721 7.130506 5.814533 3.485212 44 H 6.436212 4.443694 4.780202 7.212317 7.011191 45 H 6.334680 6.773701 8.533735 6.910452 4.843408 46 H 4.539654 5.298855 6.185862 4.506710 3.701923 47 H 8.272102 8.666019 10.353217 8.623360 6.853548 48 H 7.011913 7.589539 8.540289 6.864911 6.119485 16 17 18 19 20 16 C 0.000000 17 C 2.366252 0.000000 18 C 6.618765 6.743592 0.000000 19 C 1.380352 2.780324 7.973081 0.000000 20 C 2.749417 1.388166 8.081326 2.420959 0.000000 21 C 3.411078 4.182705 6.836181 4.138666 4.804604 22 C 6.631605 7.218633 1.368577 7.985557 8.492353 23 C 2.357774 2.379797 8.595271 1.383269 1.382086 24 C 7.887814 7.715207 1.466498 9.231187 9.083516 25 C 4.525912 4.136034 7.347142 5.119807 4.766681 26 C 9.090002 9.062589 2.502882 10.450945 10.430085 27 C 8.091563 7.500123 2.474401 9.378988 8.864405 28 C 10.282214 10.051901 3.768532 11.633105 11.429324 29 C 9.407407 8.662794 3.750548 10.676279 10.014076 30 C 10.429222 9.877572 4.258812 11.740201 11.245390 31 C 11.772082 11.092183 5.685495 13.067014 12.447834 32 H 2.762452 3.830687 4.305380 3.980653 4.796897 33 H 4.117782 4.453486 3.630617 5.440110 5.704035 34 H 2.948114 4.200775 4.650835 4.234439 5.202715 35 H 4.557907 3.782399 4.045117 5.573185 4.940596 36 H 3.381557 2.936623 5.318454 4.156526 3.786704 37 H 4.560324 4.568702 4.300854 5.513857 5.517208 38 H 3.949300 2.842574 4.895498 4.994768 4.151122 39 H 3.343283 1.079624 6.517554 3.859905 2.142481 40 H 2.146507 3.859156 8.637801 1.078884 3.402919 41 H 3.828892 2.159419 8.837495 3.391484 1.079591 42 H 3.353664 4.695931 7.065389 4.017970 5.211076 43 H 7.543938 8.250272 2.210284 8.889562 9.512403 44 H 5.393434 4.649005 8.085129 5.858694 5.161249 45 H 9.206282 9.448743 2.733157 10.574192 10.794358 46 H 7.337915 6.552443 2.660198 8.576731 7.901084 47 H 11.206683 11.074471 4.640936 12.568310 12.452216 48 H 9.749937 8.750467 4.615124 10.960398 10.063510 21 22 23 24 25 21 C 0.000000 22 C 6.794128 0.000000 23 C 4.761934 8.800958 0.000000 24 C 7.895744 2.531865 9.738068 0.000000 25 C 2.087137 7.657144 5.202654 8.122081 0.000000 26 C 8.911601 3.017972 11.033316 1.399094 9.210942 27 C 8.140441 3.764921 9.692020 1.398712 8.030928 28 C 9.994761 4.397696 12.129698 2.417547 10.091634 29 C 9.311340 4.943832 10.918190 2.418288 9.022908 30 C 10.180189 5.202270 12.081993 2.792508 10.009619 31 C 11.435377 6.605508 13.346898 4.219211 11.122827 32 H 4.767523 4.221288 4.829341 5.677502 5.908438 33 H 3.238255 3.780922 6.088330 4.661464 3.880030 34 H 2.642308 4.406152 5.187456 5.937052 4.126702 35 H 6.316178 4.846469 5.701760 4.826205 6.494199 36 H 5.972857 5.788591 4.296893 6.344247 6.425079 37 H 6.864060 4.692658 5.909755 5.329593 7.510240 38 H 3.744549 5.590591 5.040367 5.599379 3.221613 39 H 4.668534 7.183019 3.363002 7.318931 4.213817 40 H 4.590288 8.502734 2.156413 9.959481 5.817840 41 H 5.635716 9.354018 2.137007 9.740830 5.274567 42 H 1.077116 6.822029 4.896443 8.237798 3.143546 43 H 7.510072 1.076281 9.768300 2.937939 8.440993 44 H 3.128009 8.504418 5.727707 8.732145 1.077060 45 H 9.000410 2.719438 11.276767 2.156606 9.518020 46 H 7.563925 4.027186 8.791881 2.139449 7.352391 47 H 10.825874 5.055602 13.115508 3.397028 10.980494 48 H 9.684909 5.882187 11.069348 3.398066 9.184025 26 27 28 29 30 26 C 0.000000 27 C 2.409072 0.000000 28 C 1.381130 2.782158 0.000000 29 C 2.782937 1.382018 2.421606 0.000000 30 C 2.404930 2.404277 1.399001 1.397768 0.000000 31 C 3.708814 3.708998 2.447023 2.446726 1.426703 32 H 6.798953 6.118193 8.060061 7.492594 8.367416 33 H 5.702600 5.015005 6.812249 6.246213 7.051107 34 H 6.925935 6.455407 8.163506 7.767394 8.539389 35 H 6.178240 4.575796 7.103725 5.757448 6.927435 36 H 7.653990 6.269005 8.694858 7.498496 8.630644 37 H 6.517043 5.459208 7.590452 6.699814 7.673689 38 H 6.893245 5.304259 7.759181 6.382573 7.540104 39 H 8.694913 6.926247 9.576420 7.996890 9.269856 40 H 11.122488 10.212738 12.353039 11.537327 12.547565 41 H 11.112910 9.388692 12.037370 10.458645 11.743632 42 H 9.188656 8.636566 10.350709 9.862555 10.661831 43 H 2.908424 4.307751 4.241415 5.305521 5.281519 44 H 9.823815 8.501520 10.603165 9.385805 10.405440 45 H 1.080632 3.393978 2.125368 3.863507 3.378838 46 H 3.383102 1.079593 3.861663 2.140905 3.387022 47 H 2.140151 3.862367 1.080221 3.399747 2.152096 48 H 3.863283 2.141634 3.399901 1.080358 2.150830 31 32 33 34 35 31 C 0.000000 32 H 9.764149 0.000000 33 H 8.369341 3.318776 0.000000 34 H 9.909353 2.561351 1.772658 0.000000 35 H 8.162884 3.051399 4.245745 4.686440 0.000000 36 H 9.899834 2.502497 4.719788 4.512980 1.770738 37 H 8.971034 2.478268 4.894661 4.821684 1.768295 38 H 8.712903 4.021781 2.544928 3.482254 3.454219 39 H 10.416332 4.278329 4.488002 4.651821 3.448591 40 H 13.900820 4.516116 6.118390 4.701549 6.456237 41 H 12.881591 5.765899 6.551678 6.204176 5.486936 42 H 11.963005 4.686142 3.630273 2.540540 6.708263 43 H 6.614455 5.154651 4.596270 5.166071 5.904596 44 H 11.431375 6.842711 4.767231 5.174685 7.103001 45 H 4.570306 6.834548 5.859053 6.894101 6.664507 46 H 4.584639 5.546027 4.577008 5.998197 3.686055 47 H 2.667706 8.937580 7.673525 8.976510 8.131194 48 H 2.667344 8.015164 6.765558 8.329758 5.953135 36 37 38 39 40 36 H 0.000000 37 H 1.767700 0.000000 38 H 3.935305 4.792632 0.000000 39 H 3.061517 4.608881 2.381173 0.000000 40 H 4.978054 6.182057 5.966479 4.938709 0.000000 41 H 4.436593 6.201627 4.705890 2.493348 4.286115 42 H 6.207410 6.989249 4.557068 5.338002 4.234257 43 H 6.830273 5.665665 6.565710 8.234494 9.340926 44 H 7.102403 8.264772 3.738506 4.569654 6.585456 45 H 7.989469 6.769418 7.382229 9.192668 11.158680 46 H 5.411107 4.803647 4.448771 5.924435 9.460343 47 H 9.690085 8.521367 8.767006 10.624969 13.251613 48 H 7.718455 7.076125 6.507814 7.981001 11.877147 41 42 43 44 45 41 H 0.000000 42 H 6.128400 0.000000 43 H 10.392895 7.468483 0.000000 44 H 5.468902 4.156262 9.291950 0.000000 45 H 11.550541 9.158159 2.244547 10.208012 0.000000 46 H 8.378283 8.119285 4.776445 7.795610 4.282049 47 H 13.082178 11.136978 4.689038 11.499615 2.448323 48 H 10.402076 10.321186 6.323722 9.438870 4.943831 46 47 48 46 H 0.000000 47 H 4.941882 0.000000 48 H 2.473694 4.291276 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900522 0.0620377 0.0603227 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4139293577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3741135811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000004 -0.000006 0.000020 Rot= 1.000000 0.000006 -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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2427 927. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2466 981. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906554 A.U. after 6 cycles NFock= 6 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 0.000004595 -0.000009961 0.000002949 2 9 -0.000000228 -0.000002378 -0.000001525 3 9 0.000005305 0.000000331 0.000002072 4 8 -0.000001542 0.000000889 0.000005427 5 7 0.000011239 -0.000004550 -0.000000102 6 7 -0.000000504 -0.000002030 -0.000006220 7 7 0.000004761 -0.000001317 0.000004715 8 7 -0.000003828 -0.000000430 0.000010002 9 7 0.000003184 0.000008068 -0.000004316 10 6 0.000001330 0.000007613 -0.000003835 11 6 0.000000474 -0.000004486 0.000002224 12 6 -0.000005681 0.000001351 -0.000002415 13 6 0.000000036 0.000000048 0.000003599 14 6 0.000001116 0.000000610 -0.000006603 15 6 -0.000002184 0.000003405 -0.000001101 16 6 -0.000005798 -0.000003104 0.000000296 17 6 -0.000002739 0.000001521 -0.000003432 18 6 -0.000001539 -0.000006959 -0.000001318 19 6 0.000009789 -0.000001033 0.000005133 20 6 0.000000962 0.000002318 0.000000744 21 6 -0.000012240 -0.000000030 0.000000636 22 6 -0.000000269 0.000005781 -0.000003109 23 6 -0.000008769 -0.000000551 -0.000007449 24 6 0.000002687 0.000000500 0.000002605 25 6 -0.000003241 -0.000005734 0.000005897 26 6 -0.000000312 -0.000001429 0.000002337 27 6 0.000001314 0.000003760 -0.000007034 28 6 0.000004481 0.000001118 0.000002972 29 6 -0.000004265 0.000003808 -0.000003391 30 6 -0.000000597 0.000004992 -0.000004423 31 6 -0.000005854 -0.000002198 0.000009499 32 1 0.000001805 -0.000001647 -0.000005020 33 1 -0.000001299 -0.000000921 0.000001951 34 1 0.000002642 -0.000003548 -0.000000393 35 1 0.000001176 0.000001467 -0.000002834 36 1 0.000001823 0.000002141 -0.000001937 37 1 0.000000331 0.000001650 -0.000003569 38 1 0.000000049 0.000000059 0.000003752 39 1 -0.000000830 0.000002673 0.000000840 40 1 -0.000001622 -0.000003156 -0.000001642 41 1 0.000000285 0.000002750 -0.000000793 42 1 0.000002669 -0.000004450 0.000003140 43 1 0.000000752 -0.000003668 -0.000001179 44 1 -0.000000310 -0.000000410 0.000006255 45 1 0.000000449 -0.000000968 -0.000002901 46 1 0.000001625 0.000003083 -0.000000011 47 1 -0.000000478 0.000000178 -0.000000423 48 1 -0.000000751 0.000004842 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012240 RMS 0.000003846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007995 RMS 0.000002103 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= -1.09D-08 DEPred=-1.17D-08 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.34D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00072 0.00240 0.00418 0.00606 0.00720 Eigenvalues --- 0.00988 0.01002 0.01293 0.01365 0.01589 Eigenvalues --- 0.01777 0.01852 0.01908 0.02109 0.02117 Eigenvalues --- 0.02179 0.02187 0.02202 0.02223 0.02226 Eigenvalues --- 0.02233 0.02239 0.02255 0.02259 0.02285 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02378 Eigenvalues --- 0.02408 0.02441 0.02536 0.02575 0.03288 Eigenvalues --- 0.03867 0.03993 0.04951 0.05077 0.05551 Eigenvalues --- 0.05639 0.05677 0.05750 0.05926 0.06216 Eigenvalues --- 0.07201 0.07365 0.08230 0.09258 0.12737 Eigenvalues --- 0.15324 0.15617 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16008 Eigenvalues --- 0.16031 0.16059 0.16084 0.16594 0.16973 Eigenvalues --- 0.18156 0.18979 0.19772 0.21979 0.22344 Eigenvalues --- 0.22752 0.22999 0.23339 0.23431 0.24006 Eigenvalues --- 0.24231 0.24602 0.24679 0.24947 0.25001 Eigenvalues --- 0.25061 0.25334 0.25731 0.26003 0.27550 Eigenvalues --- 0.28219 0.28801 0.29321 0.29767 0.30811 Eigenvalues --- 0.32009 0.32692 0.33477 0.34583 0.34936 Eigenvalues --- 0.34973 0.35034 0.35249 0.35313 0.35894 Eigenvalues --- 0.35934 0.35946 0.36024 0.36030 0.36057 Eigenvalues --- 0.36155 0.36225 0.36351 0.36504 0.36570 Eigenvalues --- 0.37549 0.40966 0.41519 0.42168 0.42896 Eigenvalues --- 0.43495 0.45098 0.46033 0.46374 0.46988 Eigenvalues --- 0.47075 0.47374 0.48010 0.48119 0.48325 Eigenvalues --- 0.48797 0.49438 0.50226 0.51140 0.52751 Eigenvalues --- 0.53409 0.53800 0.55620 0.57447 0.61548 Eigenvalues --- 0.65429 0.65788 1.28971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.71002074D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19544 -0.13582 -0.05962 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017867 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 3.29431 0.00000 -0.00001 0.00001 0.00000 3.29431 R2 3.23206 -0.00000 0.00001 0.00000 0.00001 3.23206 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53266 -0.00001 -0.00000 -0.00001 -0.00001 2.53264 R5 2.65774 -0.00001 0.00000 -0.00001 -0.00001 2.65773 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 -0.00001 -0.00000 -0.00002 -0.00002 2.73090 R9 2.53008 0.00001 0.00000 0.00001 0.00001 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59987 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49648 -0.00000 -0.00000 -0.00001 -0.00001 2.49647 R14 2.55510 0.00000 -0.00000 0.00000 0.00000 2.55510 R15 2.19125 0.00001 -0.00000 0.00000 0.00000 2.19125 R16 2.93565 0.00001 -0.00000 0.00002 0.00001 2.93566 R17 2.91671 -0.00000 0.00001 -0.00001 -0.00000 2.91671 R18 2.88450 0.00000 0.00001 0.00001 0.00002 2.88452 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06061 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00001 0.00000 0.00001 2.62681 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00001 -0.00001 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00001 0.00000 0.00001 2.77129 R34 2.61400 0.00000 0.00001 0.00001 0.00001 2.61401 R35 2.03879 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64390 R41 2.64318 0.00001 0.00000 0.00001 0.00001 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 R45 2.61164 -0.00000 -0.00000 -0.00000 -0.00001 2.61163 R46 2.04014 -0.00000 -0.00000 -0.00000 -0.00001 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00001 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64140 0.00000 -0.00000 0.00000 0.00000 2.64140 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69608 -0.00000 -0.00000 -0.00001 -0.00001 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00001 1.86451 A3 2.09305 -0.00000 0.00000 -0.00001 -0.00001 2.09305 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26843 -0.00000 -0.00001 -0.00000 -0.00002 2.26841 A6 1.95339 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00001 -0.00001 1.79041 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00001 0.00001 1.87203 A10 1.89702 -0.00000 0.00000 -0.00001 -0.00001 1.89701 A11 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A12 1.92142 0.00000 -0.00000 0.00001 0.00001 1.92143 A13 1.91211 -0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93093 -0.00000 -0.00000 -0.00001 -0.00002 1.93091 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00001 1.93896 A16 1.94819 0.00000 0.00000 0.00001 0.00001 1.94820 A17 1.85396 -0.00000 0.00001 0.00000 0.00001 1.85397 A18 1.92365 -0.00000 0.00000 -0.00001 -0.00001 1.92364 A19 1.91281 0.00000 -0.00000 -0.00000 -0.00001 1.91280 A20 1.88400 0.00000 -0.00000 0.00001 0.00001 1.88401 A21 1.92843 -0.00001 0.00001 -0.00002 -0.00002 1.92841 A22 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A23 1.88100 0.00000 -0.00000 0.00002 0.00002 1.88101 A24 1.89109 0.00000 0.00001 0.00001 0.00002 1.89110 A25 1.95424 0.00000 -0.00001 -0.00000 -0.00002 1.95422 A26 1.90682 -0.00000 0.00000 -0.00000 -0.00000 1.90682 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91704 0.00000 -0.00000 0.00000 0.00000 1.91704 A31 1.93002 -0.00000 -0.00000 -0.00000 -0.00001 1.93001 A32 1.92171 -0.00000 0.00000 -0.00001 -0.00001 1.92170 A33 1.90159 0.00000 0.00000 0.00001 0.00001 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89804 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11707 0.00001 -0.00000 0.00002 0.00001 2.11708 A38 2.17925 -0.00001 0.00000 -0.00002 -0.00001 2.17924 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04812 -0.00000 0.00000 0.00000 0.00001 2.04813 A41 2.15972 -0.00000 -0.00001 -0.00000 -0.00001 2.15971 A42 2.12925 0.00000 0.00000 0.00000 0.00001 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00001 2.05992 A44 2.09399 -0.00000 0.00000 0.00000 0.00000 2.09399 A45 2.00003 0.00000 0.00000 0.00000 0.00001 2.00004 A46 2.07559 0.00000 0.00000 0.00001 0.00001 2.07561 A47 2.20756 -0.00001 -0.00001 -0.00002 -0.00002 2.20754 A48 2.04397 0.00000 0.00000 0.00001 0.00001 2.04399 A49 2.11346 0.00000 0.00000 0.00001 0.00001 2.11347 A50 2.12575 -0.00000 -0.00001 -0.00002 -0.00002 2.12573 A51 2.06684 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12233 -0.00000 0.00000 -0.00000 -0.00000 2.12233 A53 2.09402 0.00000 0.00000 0.00000 0.00001 2.09403 A54 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14138 -0.00000 0.00001 -0.00001 -0.00000 2.14138 A56 2.21583 0.00000 -0.00001 0.00001 0.00001 2.21584 A57 1.92422 0.00000 -0.00001 0.00000 -0.00000 1.92422 A58 2.10748 -0.00000 0.00001 -0.00000 0.00001 2.10748 A59 2.25149 -0.00000 -0.00000 -0.00000 -0.00000 2.25148 A60 2.06727 -0.00000 -0.00000 -0.00000 -0.00001 2.06726 A61 2.08314 0.00000 0.00000 0.00001 0.00001 2.08316 A62 2.13277 -0.00000 0.00000 -0.00001 -0.00001 2.13277 A63 2.12408 -0.00000 -0.00000 -0.00001 -0.00001 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00001 2.08442 A65 2.07469 0.00000 0.00000 0.00001 0.00001 2.07470 A66 2.00370 0.00000 -0.00000 0.00001 0.00001 2.00371 A67 2.12317 -0.00000 -0.00000 -0.00001 -0.00002 2.12315 A68 2.15630 -0.00000 0.00001 0.00000 0.00001 2.15631 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 -0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 -0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10059 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A78 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09250 0.00000 -0.00000 0.00000 0.00000 2.09250 A81 2.09373 0.00000 -0.00000 0.00001 0.00001 2.09373 A82 2.09419 -0.00000 0.00000 -0.00001 -0.00000 2.09418 A83 2.09527 0.00000 -0.00000 -0.00000 -0.00000 2.09527 A84 3.14174 0.00001 0.00001 0.00008 0.00009 3.14183 A85 3.14205 -0.00000 0.00001 -0.00008 -0.00007 3.14198 D1 0.00559 0.00000 -0.00002 0.00012 0.00009 0.00568 D2 -3.13054 0.00000 -0.00001 0.00006 0.00005 -3.13049 D3 -0.00490 -0.00000 0.00003 -0.00012 -0.00009 -0.00499 D4 3.13790 -0.00000 0.00002 -0.00004 -0.00001 3.13788 D5 -2.88948 -0.00000 0.00000 0.00002 0.00002 -2.88946 D6 -0.81254 0.00000 -0.00000 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0.00000 -0.00000 0.00001 0.00000 3.13969 D98 -0.00095 0.00000 -0.00000 0.00001 0.00001 -0.00094 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 0.00000 -0.00001 0.00001 0.00000 -3.13958 D102 0.00744 -0.00000 -0.00002 0.00001 -0.00001 0.00743 D103 0.00231 -0.00000 -0.00001 -0.00000 -0.00001 0.00230 D104 -3.13386 -0.00000 -0.00002 -0.00001 -0.00003 -3.13388 D105 3.14042 -0.00000 0.00000 -0.00001 -0.00001 3.14042 D106 0.00046 -0.00000 0.00000 -0.00001 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00001 0.00000 0.00001 -0.00145 D108 -3.14143 0.00000 0.00001 0.00001 0.00001 -3.14141 D109 -0.00171 -0.00000 0.00000 0.00000 0.00001 -0.00170 D110 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00002 0.00000 0.00002 3.13456 D112 -0.00414 0.00000 0.00001 0.00000 0.00001 -0.00413 D113 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00102 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00001 0.00000 0.00001 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00001 -0.00123 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00001 0.00060 D122 3.14077 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001000 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-3.618887D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746593 -1.564772 2.599736 2 9 0 -3.557452 -0.954933 1.730071 3 9 0 -6.923379 -0.957051 -1.512319 4 8 0 -0.782824 0.322756 -1.210531 5 7 0 -2.190218 1.985920 0.815302 6 7 0 1.565136 -1.041428 0.233753 7 7 0 -1.982494 2.729101 -0.292662 8 7 0 -3.805823 3.454840 0.810963 9 7 0 8.666780 0.761599 -1.745391 10 6 0 -1.503946 -0.181699 -0.113488 11 6 0 -0.863059 -1.543122 0.272661 12 6 0 -1.380724 0.813948 1.059440 13 6 0 -2.968614 -0.394147 -0.487085 14 6 0 -0.774515 -2.470873 -0.935715 15 6 0 0.493376 -1.361141 0.887012 16 6 0 -3.929592 -0.772957 0.443104 17 6 0 -3.407289 -0.213567 -1.795970 18 6 0 2.658266 -0.932703 1.062036 19 6 0 -5.260569 -0.968817 0.134085 20 6 0 -4.734071 -0.399615 -2.159352 21 6 0 -3.285816 2.421835 1.449504 22 6 0 2.398914 -1.180008 2.382860 23 6 0 -5.637241 -0.774439 -1.182649 24 6 0 3.955652 -0.572925 0.480674 25 6 0 -2.976417 3.597014 -0.247363 26 6 0 5.120909 -0.528943 1.253788 27 6 0 4.036791 -0.265083 -0.881333 28 6 0 6.332937 -0.185394 0.687681 29 6 0 5.244130 0.079089 -1.459124 30 6 0 6.400913 0.121117 -0.675640 31 6 0 7.650903 0.474609 -1.265588 32 1 0 -1.516443 -1.984766 1.025699 33 1 0 -0.338357 1.115637 1.144833 34 1 0 -1.704981 0.377050 1.998723 35 1 0 -0.101444 -2.047841 -1.677045 36 1 0 -1.756164 -2.607207 -1.386291 37 1 0 -0.393886 -3.444558 -0.632759 38 1 0 -1.026707 1.258905 -1.300994 39 1 0 -2.679537 0.074122 -2.539742 40 1 0 -5.971756 -1.258322 0.891972 41 1 0 -5.067111 -0.258650 -3.176570 42 1 0 -3.653166 1.968327 2.354801 43 1 0 3.073608 -1.158750 3.221143 44 1 0 -3.098476 4.356289 -1.001459 45 1 0 5.086041 -0.769376 2.306755 46 1 0 3.136985 -0.299179 -1.476902 47 1 0 7.227806 -0.155081 1.291972 48 1 0 5.297931 0.316003 -2.511812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433174 0.000000 3 F 8.723921 4.673603 0.000000 4 O 4.518851 4.240069 6.279761 0.000000 5 N 4.941304 3.369681 6.040010 2.975042 0.000000 6 N 2.557690 5.337355 8.666647 3.075690 4.858572 7 N 5.852455 4.488212 6.283918 2.841160 1.350204 8 N 7.008617 4.511380 5.880611 4.799470 2.183558 9 N 9.328531 12.824086 15.686336 9.474897 11.221877 10 C 3.786740 2.865918 5.650500 1.406412 2.456053 11 C 2.829616 3.119257 6.344849 2.384909 3.809193 12 C 3.543487 2.883892 6.361715 2.398233 1.445131 13 C 4.970069 2.361566 4.124092 2.411431 2.822558 14 C 3.954011 4.141162 6.358668 2.807125 4.993324 15 C 1.743275 4.157519 7.805660 2.977227 4.290645 16 C 5.210061 1.351993 3.580550 3.719844 3.282584 17 C 6.196993 3.606263 3.605012 2.741933 3.624603 18 C 2.533481 6.251553 9.921483 4.310665 5.664542 19 C 6.520781 2.334088 2.340027 4.850397 4.315273 20 C 7.351475 4.101270 2.349991 4.127279 4.583725 21 C 5.785879 3.399275 5.781101 4.212706 1.338869 22 C 1.710334 5.996256 10.105804 5.029336 5.791414 23 C 7.462198 3.583578 1.340217 4.976944 4.846995 24 C 3.971428 7.625854 11.066747 5.110340 6.665687 25 C 6.972146 4.996806 6.157770 4.057131 2.083984 26 C 4.692457 8.701854 12.365254 6.453861 7.743990 27 C 4.963108 8.060264 11.000105 4.866479 6.835293 28 C 6.063487 9.974897 13.459769 7.382105 8.796309 29 C 6.277298 9.418494 12.211663 6.036999 8.004908 30 C 6.748456 10.301183 13.394001 7.206445 8.916722 31 C 8.171249 11.689517 14.646510 8.435274 10.171619 32 H 2.788426 2.392157 6.060751 3.295994 4.032938 33 H 3.237044 3.871995 7.397230 2.524668 2.072528 34 H 3.184668 2.297390 6.429535 3.339555 2.055335 35 H 4.386727 4.974623 6.910554 2.510307 5.181312 36 H 4.820671 3.960601 5.425774 3.092404 5.111970 37 H 3.909388 4.667906 7.042414 3.831154 5.900321 38 H 5.131612 4.526931 6.302845 0.971616 2.522106 39 H 6.390507 4.478950 4.486548 2.329408 3.892393 40 H 6.938774 2.573581 2.603261 5.817675 4.983074 41 H 8.298844 5.180637 2.589059 4.749574 5.408294 42 H 5.648067 2.990802 5.848654 4.863986 2.123813 43 H 2.442540 6.799691 11.062825 6.058602 6.586720 44 H 7.925410 5.990075 6.566768 4.655679 3.121570 45 H 4.421459 8.664697 12.603441 6.928754 7.922123 46 H 4.892308 7.451858 10.081914 3.977771 6.233376 47 H 6.760444 10.823747 14.448642 8.406013 9.670071 48 H 7.097881 9.900841 12.328020 6.218437 8.362456 6 7 8 9 10 6 N 0.000000 7 N 5.203814 0.000000 8 N 7.028286 2.251492 0.000000 9 N 7.589550 10.926506 13.013621 0.000000 10 C 3.206084 2.955312 4.402007 10.343916 0.000000 11 C 2.479787 4.452484 5.824882 10.010100 1.553486 12 C 3.578026 2.420355 3.594045 10.431786 1.543456 13 C 4.636105 3.280992 4.147355 11.760165 1.526420 14 C 2.980761 5.377030 6.881409 10.012118 2.539378 15 C 1.295235 4.924595 6.456204 8.845344 2.526139 16 C 5.505264 4.073936 4.245576 12.876838 2.557955 17 C 5.434164 3.598509 4.517980 12.113491 2.540566 18 C 1.375793 6.064707 7.816523 6.845038 4.389747 19 C 6.826818 4.960089 4.705656 14.159725 3.846174 20 C 6.768965 4.565585 4.953912 13.457436 3.829720 21 C 6.083090 2.197317 1.321076 12.483121 3.520852 22 C 2.309340 6.452619 7.902623 7.752319 4.739271 23 C 7.345182 5.140431 5.021492 14.397260 4.310286 24 C 2.448475 6.838348 8.750571 5.378759 5.505751 25 C 6.509403 1.320306 1.352103 12.076742 4.057680 26 C 3.734519 7.966473 9.785355 4.820143 6.773384 27 C 2.820498 6.748590 8.843546 4.820526 5.594311 28 C 4.865262 8.865763 10.773159 3.501923 7.877730 29 C 4.201951 7.785069 9.922230 3.501757 6.885876 30 C 5.056012 8.788047 10.839796 2.586259 7.930607 31 C 6.448485 9.941412 12.018753 1.159560 9.250370 32 H 3.318612 4.916891 5.905649 10.905021 2.132827 33 H 3.017662 2.715298 4.196030 9.464208 2.150594 34 H 3.977545 3.295390 3.911151 11.033571 2.194094 35 H 2.727912 5.317334 7.084639 9.207572 2.809663 36 H 4.013382 5.451920 6.765904 10.959724 2.750769 37 H 3.219261 6.383839 7.831178 10.051138 3.485416 38 H 3.790070 2.022805 4.123831 9.716403 1.926984 39 H 5.191722 3.547414 4.891319 11.394847 2.708167 40 H 7.568688 5.763429 5.187652 15.010746 4.704401 41 H 7.498649 5.172856 5.592966 13.845900 4.699418 42 H 6.386559 3.221643 2.148595 13.040277 3.915892 43 H 3.348694 7.281921 8.626746 7.722550 5.747033 44 H 7.239501 2.096557 2.144254 12.324629 4.891253 45 H 4.094890 8.304246 9.957241 5.620095 7.044918 46 H 2.438849 6.064815 8.217638 5.637017 4.838486 47 H 5.828489 9.780553 11.619117 3.483751 8.844181 48 H 4.828510 7.984501 10.186828 3.483547 7.229467 11 12 13 14 15 11 C 0.000000 12 C 2.538262 0.000000 13 C 2.516091 2.524406 0.000000 14 C 1.526019 3.890781 3.054198 0.000000 15 C 1.500154 2.876281 3.848193 2.482214 0.000000 16 C 3.166358 3.065104 1.390046 3.839084 4.483933 17 C 3.538369 3.649126 1.392201 3.573089 4.871397 18 C 3.659980 4.400481 5.861023 4.259221 2.213807 19 C 4.437017 4.368950 2.443186 4.850291 5.816244 20 C 4.712433 4.803987 2.431737 4.633085 6.126260 21 C 4.793286 2.523258 3.432310 5.994539 5.376764 22 C 3.901956 4.473585 6.137143 4.769688 2.429289 23 C 5.049912 5.066347 2.783882 5.156061 6.497089 24 C 4.919810 5.543942 6.993852 5.289881 3.574038 25 C 5.581908 3.464019 3.998362 6.491645 6.157074 26 C 6.148093 6.641713 8.275819 6.581872 4.716051 27 C 5.193613 5.854945 7.017677 5.293121 4.109036 28 C 7.334714 7.787005 9.377766 7.640334 5.960083 29 C 6.551978 7.125438 8.283597 6.557466 5.490745 30 C 7.512274 8.002774 9.385579 7.633664 6.287923 31 C 8.883975 9.332266 10.683396 8.931537 7.696354 32 H 1.090424 2.802206 2.631993 2.152650 2.108913 33 H 2.846928 1.088503 3.443960 4.169169 2.625391 34 H 2.715729 1.085484 2.893226 4.193728 3.014960 35 H 2.153172 4.161098 3.517296 1.086991 2.720249 36 H 2.163800 4.222186 2.678851 1.088687 3.432348 37 H 2.157630 4.687457 3.994427 1.088450 2.727190 38 H 3.217844 2.427954 2.676944 3.756097 3.736664 39 H 3.718156 3.897226 2.125145 3.560760 4.885693 40 H 5.153973 5.039834 3.415767 5.641102 6.465951 41 H 5.587585 5.716965 3.413997 5.323696 6.974754 42 H 4.944722 2.859116 3.758486 6.230620 5.516662 43 H 4.933420 5.329687 7.130499 5.814567 3.485215 44 H 6.436110 4.443665 4.779967 7.212160 7.011186 45 H 6.334668 6.773607 8.533686 6.910486 4.843390 46 H 4.539683 5.299224 6.186040 4.506548 3.701962 47 H 8.272108 8.666019 10.353221 8.623377 6.853549 48 H 7.011949 7.589876 8.540468 6.864791 6.119523 16 17 18 19 20 16 C 0.000000 17 C 2.366256 0.000000 18 C 6.618796 6.743613 0.000000 19 C 1.380345 2.780316 7.973101 0.000000 20 C 2.749427 1.388168 8.081347 2.420960 0.000000 21 C 3.410863 4.182487 6.836313 4.138417 4.804359 22 C 6.631616 7.218631 1.368576 7.985566 8.492360 23 C 2.357783 2.379794 8.595294 1.383277 1.382084 24 C 7.887870 7.715254 1.466503 9.231228 9.083560 25 C 4.525697 4.135742 7.347280 5.119538 4.766350 26 C 9.090011 9.062596 2.502878 10.450947 10.430095 27 C 8.091683 7.500237 2.474416 9.379084 8.864505 28 C 10.282244 10.051931 3.768530 11.633125 11.429355 29 C 9.407531 8.662920 3.750556 10.676382 10.014189 30 C 10.429300 9.877651 4.258810 11.740263 11.245463 31 C 11.772167 11.092273 5.685490 13.067084 12.447919 32 H 2.762460 3.830700 4.305386 3.980654 4.796914 33 H 4.117789 4.453476 3.630744 5.440104 5.704028 34 H 2.948111 4.200758 4.650888 4.234434 5.202709 35 H 4.557968 3.782502 4.045009 5.573244 4.940699 36 H 3.381560 2.936591 5.318407 4.156527 3.786690 37 H 4.560279 4.568693 4.300858 5.513795 5.517188 38 H 3.949314 2.842595 4.895517 4.994775 4.151146 39 H 3.343285 1.079623 6.517564 3.859896 2.142483 40 H 2.146508 3.859149 8.637837 1.078885 3.402913 41 H 3.828904 2.159420 8.837509 3.391490 1.079592 42 H 3.353451 4.695744 7.065507 4.017728 5.210862 43 H 7.543947 8.250262 2.210282 8.889572 9.512406 44 H 5.393208 4.648677 8.085266 5.858401 5.160863 45 H 9.206239 9.448700 2.733147 10.574148 10.794324 46 H 7.338079 6.552608 2.660213 8.576865 7.901225 47 H 11.206689 11.074478 4.640934 12.568309 12.452227 48 H 9.750104 8.750642 4.615137 10.960540 10.063667 21 22 23 24 25 21 C 0.000000 22 C 6.794158 0.000000 23 C 4.761679 8.800973 0.000000 24 C 7.895954 2.531856 9.738112 0.000000 25 C 2.087135 7.657167 5.202340 8.122316 0.000000 26 C 8.911701 3.017937 11.033325 1.399094 9.211062 27 C 8.140818 3.764929 9.692117 1.398719 8.031364 28 C 9.994920 4.397662 12.129726 2.417544 10.091828 29 C 9.311743 4.943827 10.918296 2.418288 9.023390 30 C 10.180485 5.202245 12.082062 2.792501 10.009975 31 C 11.435701 6.605478 13.346976 4.219200 11.123225 32 H 4.767434 4.221320 4.829355 5.677514 5.908340 33 H 3.238286 3.780920 6.088327 4.661637 3.880052 34 H 2.642314 4.406126 5.187457 5.937145 4.126695 35 H 6.316133 4.846416 5.701844 4.826091 6.494140 36 H 5.972674 5.788615 4.296891 6.344186 6.424837 37 H 6.863938 4.692747 5.909711 5.329586 7.510109 38 H 3.744492 5.590524 5.040388 5.599450 3.221531 39 H 4.668342 7.183003 3.362999 7.318970 4.213538 40 H 4.590063 8.502764 2.156408 9.959536 5.817597 41 H 5.635474 9.354020 2.137009 9.740865 5.274220 42 H 1.077116 6.822058 4.896210 8.237987 3.143544 43 H 7.510098 1.076281 9.768314 2.937918 8.441008 44 H 3.128007 8.504440 5.727349 8.732387 1.077060 45 H 9.000372 2.719387 11.276734 2.156605 9.517989 46 H 7.564400 4.027204 8.792013 2.139452 7.352944 47 H 10.825968 5.055563 13.115517 3.397027 10.980617 48 H 9.685415 5.882191 11.069494 3.398070 9.184639 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381128 2.782165 0.000000 29 C 2.782944 1.382015 2.421616 0.000000 30 C 2.404929 2.404274 1.399005 1.397770 0.000000 31 C 3.708807 3.708990 2.447019 2.446722 1.426699 32 H 6.798961 6.118209 8.060072 7.492609 8.367426 33 H 5.702639 5.015342 6.812329 6.246534 7.051309 34 H 6.925931 6.455619 8.163535 7.767602 8.539511 35 H 6.178171 4.575628 7.103654 5.757299 6.927326 36 H 7.653974 6.268879 8.694831 7.498374 8.630567 37 H 6.517119 5.459098 7.590512 6.699717 7.673668 38 H 6.893221 5.304495 7.759200 6.382819 7.540237 39 H 8.694913 6.926359 9.576445 7.997016 9.269934 40 H 11.122505 10.212843 12.353072 11.537436 12.547638 41 H 11.112915 9.388780 12.037396 10.458747 11.743699 42 H 9.188741 8.636905 10.350848 9.862916 10.662095 43 H 2.908364 4.307745 4.241353 5.305498 5.281471 44 H 9.823946 8.501973 10.603378 9.386318 10.405827 45 H 1.080631 3.393986 2.125367 3.863513 3.378838 46 H 3.383107 1.079590 3.861667 2.140902 3.387019 47 H 2.140152 3.862374 1.080221 3.399755 2.152100 48 H 3.863291 2.141634 3.399911 1.080359 2.150832 31 32 33 34 35 31 C 0.000000 32 H 9.764157 0.000000 33 H 8.369547 3.318822 0.000000 34 H 9.909482 2.561347 1.772654 0.000000 35 H 8.162778 3.051397 4.245788 4.686437 0.000000 36 H 9.899751 2.502517 4.719781 4.512951 1.770741 37 H 8.971008 2.478227 4.894721 4.821655 1.768296 38 H 8.713053 4.021783 2.544881 3.482220 3.454286 39 H 10.416423 4.278338 4.487981 4.651794 3.448701 40 H 13.900898 4.516129 6.118400 4.701565 6.456295 41 H 12.881669 5.765916 6.551664 6.204166 5.487042 42 H 11.963294 4.686048 3.630298 2.540546 6.708212 43 H 6.614397 5.154691 4.596238 5.166034 5.904547 44 H 11.431813 6.842600 4.767248 5.174675 7.102922 45 H 4.570302 6.834550 5.858961 6.893995 6.664468 46 H 4.584633 5.546044 4.577467 5.998491 3.685824 47 H 2.667703 8.937591 7.673539 8.976489 8.131145 48 H 2.667341 8.015186 6.765959 8.330031 5.952969 36 37 38 39 40 36 H 0.000000 37 H 1.767700 0.000000 38 H 3.935251 4.792657 0.000000 39 H 3.061470 4.608893 2.381187 0.000000 40 H 4.978071 6.181995 5.966493 4.938702 0.000000 41 H 4.436575 6.201614 4.705913 2.493350 4.286112 42 H 6.207245 6.989116 4.557017 5.337838 4.234028 43 H 6.830312 5.665774 6.565619 8.234467 9.340962 44 H 7.102125 8.264621 3.738414 4.569330 6.585187 45 H 7.989491 6.769560 7.382104 9.192618 11.158654 46 H 5.410925 4.803440 4.449146 5.924603 9.460481 47 H 9.690084 8.521470 8.766973 10.624972 13.251626 48 H 7.718303 7.075976 6.508163 7.981183 11.877293 41 42 43 44 45 41 H 0.000000 42 H 6.128191 0.000000 43 H 10.392892 7.468510 0.000000 44 H 5.468481 4.156264 9.291966 0.000000 45 H 11.550506 9.158114 2.244461 10.207989 0.000000 46 H 8.378407 8.119710 4.776453 7.796179 4.282051 47 H 13.082186 11.137056 4.688967 11.499756 2.448326 48 H 10.402222 10.321639 6.323707 9.439530 4.943838 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473696 4.291284 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900666 0.0620361 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4171152591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3772991278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000001 -0.000012 0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000003773 -0.000001617 0.000003326 2 9 0.000000447 -0.000002626 -0.000000297 3 9 0.000001327 0.000000047 -0.000000174 4 8 -0.000000873 -0.000002260 0.000003274 5 7 0.000006111 -0.000000319 0.000005769 6 7 -0.000001663 0.000001482 -0.000005272 7 7 -0.000003040 -0.000003395 0.000005326 8 7 -0.000004647 0.000001039 0.000007498 9 7 0.000002988 0.000004371 -0.000000634 10 6 0.000000183 0.000004402 -0.000001204 11 6 0.000001420 -0.000005016 -0.000001962 12 6 -0.000001676 -0.000002648 -0.000000269 13 6 0.000001390 -0.000001471 0.000003614 14 6 0.000000611 0.000002982 -0.000002990 15 6 -0.000001449 -0.000002566 -0.000004056 16 6 -0.000000276 -0.000002103 -0.000003348 17 6 -0.000001968 0.000001458 -0.000002047 18 6 0.000002858 -0.000000896 -0.000000794 19 6 0.000001662 -0.000001736 0.000000400 20 6 0.000001753 0.000002505 -0.000000454 21 6 -0.000006136 -0.000002242 -0.000002110 22 6 -0.000001651 -0.000002454 -0.000004238 23 6 -0.000002693 -0.000000683 0.000000473 24 6 -0.000001647 0.000001430 -0.000000546 25 6 0.000001318 -0.000000834 0.000005331 26 6 -0.000000917 -0.000001303 0.000001097 27 6 0.000000805 0.000002006 0.000001255 28 6 0.000003703 0.000001664 -0.000001094 29 6 -0.000001529 0.000003974 -0.000004162 30 6 0.000000310 0.000001442 0.000001810 31 6 -0.000005084 0.000005167 0.000001470 32 1 0.000001084 -0.000000653 -0.000003828 33 1 -0.000000420 -0.000001839 0.000001481 34 1 0.000001540 -0.000002163 0.000001913 35 1 0.000001006 0.000001628 -0.000003349 36 1 0.000001153 0.000001596 -0.000002793 37 1 0.000000990 0.000000712 -0.000004140 38 1 -0.000000296 0.000001125 0.000002376 39 1 -0.000000660 0.000002786 0.000000112 40 1 -0.000000203 -0.000002981 -0.000001334 41 1 0.000000419 0.000002679 -0.000000123 42 1 0.000001763 -0.000004926 0.000002711 43 1 -0.000000026 -0.000004460 -0.000001090 44 1 -0.000001576 0.000000353 0.000006722 45 1 0.000000790 -0.000001372 -0.000002504 46 1 0.000000108 0.000002975 -0.000001177 47 1 -0.000000531 0.000000108 -0.000000604 48 1 -0.000000551 0.000004631 0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007498 RMS 0.000002614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004068 RMS 0.000001031 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= -3.50D-09 DEPred=-3.62D-09 R= 9.67D-01 Trust test= 9.67D-01 RLast= 6.39D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00251 0.00397 0.00616 0.00694 Eigenvalues --- 0.00838 0.00995 0.01311 0.01370 0.01589 Eigenvalues --- 0.01780 0.01855 0.01918 0.02110 0.02117 Eigenvalues --- 0.02180 0.02187 0.02194 0.02223 0.02225 Eigenvalues --- 0.02232 0.02240 0.02256 0.02259 0.02285 Eigenvalues --- 0.02295 0.02315 0.02321 0.02333 0.02403 Eigenvalues --- 0.02438 0.02495 0.02533 0.02740 0.03291 Eigenvalues --- 0.03943 0.04175 0.04939 0.05154 0.05566 Eigenvalues --- 0.05669 0.05745 0.05967 0.06034 0.06266 Eigenvalues --- 0.07341 0.08007 0.08224 0.09322 0.12829 Eigenvalues --- 0.15388 0.15683 0.15839 0.15973 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16019 0.16038 0.16093 0.16626 0.17005 Eigenvalues --- 0.18075 0.19080 0.19845 0.22053 0.22365 Eigenvalues --- 0.22776 0.22984 0.23279 0.23512 0.23900 Eigenvalues --- 0.24202 0.24488 0.24639 0.24957 0.25009 Eigenvalues --- 0.25072 0.25211 0.25744 0.26132 0.27498 Eigenvalues --- 0.28147 0.28717 0.29340 0.29754 0.31051 Eigenvalues --- 0.31776 0.32759 0.33822 0.34579 0.34940 Eigenvalues --- 0.34973 0.35008 0.35254 0.35294 0.35850 Eigenvalues --- 0.35935 0.35949 0.35970 0.36027 0.36060 Eigenvalues --- 0.36146 0.36346 0.36380 0.36495 0.36583 Eigenvalues --- 0.38063 0.41377 0.41629 0.42206 0.42916 Eigenvalues --- 0.43486 0.45207 0.46083 0.46186 0.46991 Eigenvalues --- 0.47295 0.47346 0.47971 0.48050 0.48253 Eigenvalues --- 0.48629 0.49443 0.50620 0.51246 0.52961 Eigenvalues --- 0.53525 0.53798 0.55635 0.57417 0.61340 Eigenvalues --- 0.64994 0.65908 1.28603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.96961852D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12668 -0.12668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00001 0.00001 3.29432 R2 3.23206 -0.00000 0.00000 -0.00000 -0.00000 3.23206 R3 2.55490 0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00001 2.53264 R5 2.65773 -0.00000 -0.00000 -0.00001 -0.00001 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 -0.00000 -0.00000 -0.00001 2.73090 R9 2.53010 0.00000 0.00000 0.00001 0.00001 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59987 0.00000 -0.00000 0.00000 0.00000 2.59987 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55510 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93566 0.00000 0.00000 0.00001 0.00001 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 0.00000 0.00000 2.88452 R19 2.88376 -0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83488 -0.00000 0.00000 -0.00001 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77129 -0.00000 0.00000 -0.00000 -0.00000 2.77129 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61402 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64390 0.00000 -0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64140 0.00000 0.00000 0.00000 0.00000 2.64141 R50 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0.00000 0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000539 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.022477D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746622 -1.564655 2.599812 2 9 0 -3.557519 -0.954886 1.730082 3 9 0 -6.923323 -0.957103 -1.512430 4 8 0 -0.782796 0.322768 -1.210452 5 7 0 -2.190254 1.985937 0.815337 6 7 0 1.565129 -1.041410 0.233786 7 7 0 -1.982490 2.729128 -0.292611 8 7 0 -3.805937 3.454783 0.810880 9 7 0 8.666759 0.761523 -1.745484 10 6 0 -1.503943 -0.181677 -0.113426 11 6 0 -0.863053 -1.543100 0.272734 12 6 0 -1.380752 0.813978 1.059499 13 6 0 -2.968600 -0.394138 -0.487063 14 6 0 -0.774486 -2.470851 -0.935642 15 6 0 0.493380 -1.361098 0.887077 16 6 0 -3.929609 -0.772947 0.443096 17 6 0 -3.407234 -0.213575 -1.795966 18 6 0 2.658275 -0.932677 1.062048 19 6 0 -5.260570 -0.968824 0.134032 20 6 0 -4.734000 -0.399642 -2.159395 21 6 0 -3.285948 2.421776 1.449432 22 6 0 2.398946 -1.179939 2.382884 23 6 0 -5.637200 -0.774469 -1.182721 24 6 0 3.955656 -0.572924 0.480661 25 6 0 -2.976445 3.597008 -0.247374 26 6 0 5.120950 -0.529094 1.253730 27 6 0 4.036751 -0.264958 -0.881323 28 6 0 6.332974 -0.185560 0.687603 29 6 0 5.244082 0.079200 -1.459135 30 6 0 6.400901 0.121083 -0.675692 31 6 0 7.650885 0.474556 -1.265660 32 1 0 -1.516439 -1.984743 1.025767 33 1 0 -0.338391 1.115684 1.144908 34 1 0 -1.705010 0.377082 1.998781 35 1 0 -0.101383 -2.047837 -1.676953 36 1 0 -1.756123 -2.607171 -1.386243 37 1 0 -0.393884 -3.444541 -0.632668 38 1 0 -1.026677 1.258916 -1.300925 39 1 0 -2.679460 0.074120 -2.539714 40 1 0 -5.971789 -1.258325 0.891892 41 1 0 -5.066999 -0.258694 -3.176629 42 1 0 -3.653339 1.968231 2.354693 43 1 0 3.073657 -1.158668 3.221152 44 1 0 -3.098469 4.356291 -1.001467 45 1 0 5.086115 -0.769642 2.306670 46 1 0 3.136917 -0.298945 -1.476854 47 1 0 7.227873 -0.155366 1.291855 48 1 0 5.297850 0.316212 -2.511802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723973 4.673599 0.000000 4 O 4.518805 4.240074 6.279755 0.000000 5 N 4.941285 3.369661 6.040027 2.975044 0.000000 6 N 2.557698 5.337407 8.666614 3.075640 4.858594 7 N 5.852413 4.488203 6.283955 2.841173 1.350202 8 N 7.008626 4.511300 5.880527 4.799446 2.183566 9 N 9.328519 12.824141 15.686257 9.474855 11.221931 10 C 3.786731 2.865930 5.650502 1.406407 2.456048 11 C 2.829631 3.119295 6.344846 2.384899 3.809197 12 C 3.543471 2.883900 6.361732 2.398232 1.445128 13 C 4.970089 2.361566 4.124092 2.411428 2.822557 14 C 3.954036 4.141196 6.358640 2.807115 4.993324 15 C 1.743281 4.157577 7.805660 2.977190 4.290651 16 C 5.210121 1.351993 3.580547 3.719844 3.282584 17 C 6.197000 3.606264 3.605011 2.741927 3.624609 18 C 2.533482 6.251629 9.921469 4.310612 5.664575 19 C 6.520847 2.334086 2.340025 4.850392 4.315279 20 C 7.351498 4.101272 2.349992 4.127272 4.583738 21 C 5.785899 3.399171 5.780998 4.212670 1.338872 22 C 1.710332 5.996355 10.105831 5.029281 5.791436 23 C 7.462248 3.583580 1.340214 4.976940 4.847011 24 C 3.971427 7.625926 11.066715 5.110290 6.665732 25 C 6.972121 4.996771 6.157771 4.057125 2.083987 26 C 4.692448 8.701956 12.365247 6.453842 7.744112 27 C 4.963110 8.060296 11.000026 4.866394 6.835259 28 C 6.063478 9.974992 13.459748 7.382086 8.796427 29 C 6.277297 9.418525 12.211573 6.036923 8.004887 30 C 6.748445 10.301242 13.393937 7.206397 8.916770 31 C 8.171236 11.689572 14.646436 8.435228 10.171668 32 H 2.788466 2.392211 6.060765 3.295984 4.032941 33 H 3.237007 3.872011 7.397243 2.524665 2.072523 34 H 3.184664 2.297418 6.429575 3.339552 2.055338 35 H 4.386718 4.974666 6.910545 2.510321 5.181334 36 H 4.820707 3.960626 5.425735 3.092379 5.111953 37 H 3.909432 4.667928 7.042364 3.831149 5.900318 38 H 5.131558 4.526929 6.302849 0.971615 2.522109 39 H 6.390490 4.478951 4.486547 2.329398 3.892394 40 H 6.938867 2.573585 2.603250 5.817675 4.983081 41 H 8.298855 5.180640 2.589068 4.749562 5.408310 42 H 5.648099 2.990641 5.848505 4.863931 2.123806 43 H 2.442535 6.799802 11.062867 6.058548 6.586748 44 H 7.925373 5.990050 6.566791 4.655677 3.121572 45 H 4.421445 8.664824 12.603462 6.928754 7.922300 46 H 4.892314 7.451857 10.081808 3.977644 6.233263 47 H 6.760433 10.823860 14.448638 8.406008 9.670231 48 H 7.097883 9.900850 12.327901 6.218345 8.362388 6 7 8 9 10 6 N 0.000000 7 N 5.203811 0.000000 8 N 7.028311 2.251495 0.000000 9 N 7.589548 10.926519 13.013716 0.000000 10 C 3.206072 2.955317 4.401973 10.343907 0.000000 11 C 2.479774 4.452492 5.824860 10.010086 1.553490 12 C 3.578056 2.420348 3.594048 10.431834 1.543457 13 C 4.636085 3.281008 4.147286 11.760135 1.526422 14 C 2.980715 5.377039 6.881364 10.012053 2.539383 15 C 1.295235 4.924586 6.456210 8.845339 2.526131 16 C 5.505273 4.073949 4.245499 12.876839 2.557963 17 C 5.434115 3.598537 4.517904 12.113410 2.540566 18 C 1.375794 6.064703 7.816581 6.845030 4.389738 19 C 6.826814 4.960109 4.705569 14.159703 3.846178 20 C 6.768914 4.565620 4.953830 13.457339 3.829721 21 C 6.083125 2.197313 1.321076 12.483235 3.520801 22 C 2.309342 6.452600 7.902684 7.752302 4.739265 23 C 7.345155 5.140466 5.021408 14.397195 4.310291 24 C 2.448479 6.838353 8.750646 5.378751 5.505746 25 C 6.509404 1.320307 1.352104 12.076776 4.057668 26 C 3.734517 7.966558 9.785536 4.820139 6.773405 27 C 2.820507 6.748511 8.843517 4.820520 5.594273 28 C 4.865262 8.865843 10.773338 3.501918 7.877749 29 C 4.201957 7.785001 9.922217 3.501754 6.885843 30 C 5.056010 8.788054 10.839880 2.586258 7.930597 31 C 6.448482 9.941420 12.018842 1.159561 9.250360 32 H 3.318610 4.916900 5.905627 10.905014 2.132830 33 H 3.017713 2.715276 4.196050 9.464277 2.150595 34 H 3.977580 3.295389 3.911169 11.033627 2.194097 35 H 2.727834 5.317364 7.084621 9.207471 2.809687 36 H 4.013330 5.451913 6.765824 10.959636 2.750759 37 H 3.219241 6.383846 7.831131 10.051099 3.485416 38 H 3.790025 2.022820 4.123814 9.716364 1.926977 39 H 5.191652 3.547437 4.891249 11.394737 2.708163 40 H 7.568704 5.763448 5.187568 15.010750 4.704411 41 H 7.498580 5.172894 5.592890 13.845762 4.699416 42 H 6.386595 3.221633 2.148600 13.040415 3.915817 43 H 3.348696 7.281903 8.626828 7.722526 5.747029 44 H 7.239488 2.096556 2.144256 12.324631 4.891246 45 H 4.094881 8.304386 9.957497 5.620092 7.044958 46 H 2.438865 6.064650 8.217507 5.637013 4.838415 47 H 5.828486 9.780676 11.619358 3.483749 8.844213 48 H 4.828520 7.984380 10.186746 3.483546 7.229418 11 12 13 14 15 11 C 0.000000 12 C 2.538273 0.000000 13 C 2.516094 2.524413 0.000000 14 C 1.526020 3.890790 3.054193 0.000000 15 C 1.500151 2.876293 3.848192 2.482204 0.000000 16 C 3.166374 3.065119 1.390047 3.839088 4.483957 17 C 3.538363 3.649133 1.392203 3.573068 4.871378 18 C 3.659971 4.400518 5.861015 4.259178 2.213804 19 C 4.437024 4.368966 2.443184 4.850282 5.816262 20 C 4.712427 4.804000 2.431740 4.633058 6.126246 21 C 4.793253 2.523259 3.432214 5.994482 5.376775 22 C 3.901955 4.473608 6.137151 4.769668 2.429287 23 C 5.049913 5.066366 2.783885 5.156040 6.497093 24 C 4.919801 5.543988 6.993839 5.289829 3.574038 25 C 5.581903 3.464016 3.998345 6.491630 6.157068 26 C 6.148077 6.641814 8.275832 6.581788 4.716043 27 C 5.193609 5.854932 7.017626 5.293101 4.109043 28 C 7.334701 7.787102 9.377773 7.640253 5.960078 29 C 6.551971 7.125436 8.283545 6.557436 5.490750 30 C 7.512260 8.002820 9.385552 7.633602 6.287918 31 C 8.883960 9.332312 10.683366 8.931473 7.696348 32 H 1.090422 2.802212 2.632005 2.152654 2.108919 33 H 2.846944 1.088502 3.443964 4.169184 2.625409 34 H 2.715737 1.085483 2.893244 4.193738 3.014976 35 H 2.153179 4.161122 3.517313 1.086992 2.720220 36 H 2.163799 4.222182 2.678832 1.088685 3.432338 37 H 2.157627 4.687465 3.994411 1.088450 2.727196 38 H 3.217835 2.427949 2.676943 3.756087 3.736629 39 H 3.718145 3.897226 2.125146 3.560738 4.885659 40 H 5.153992 5.039856 3.415768 5.641104 6.465988 41 H 5.587572 5.716976 3.413999 5.323658 6.974727 42 H 4.944663 2.859105 3.758355 6.230533 5.516667 43 H 4.933421 5.329713 7.130515 5.814548 3.485214 44 H 6.436108 4.443660 4.779964 7.212150 7.011171 45 H 6.334646 6.773748 8.533720 6.910380 4.843375 46 H 4.539685 5.299152 6.185959 4.506569 3.701976 47 H 8.272092 8.666143 10.353242 8.623281 6.853541 48 H 7.011948 7.589841 8.540396 6.864785 6.119533 16 17 18 19 20 16 C 0.000000 17 C 2.366257 0.000000 18 C 6.618824 6.743572 0.000000 19 C 1.380343 2.780314 7.973120 0.000000 20 C 2.749429 1.388167 8.081308 2.420961 0.000000 21 C 3.410757 4.182391 6.836389 4.138306 4.804257 22 C 6.631668 7.218613 1.368575 7.985618 8.492353 23 C 2.357785 2.379794 8.595285 1.383279 1.382085 24 C 7.887891 7.715201 1.466503 9.231236 9.083504 25 C 4.525680 4.135730 7.347293 5.119523 4.766344 26 C 9.090061 9.062567 2.502876 10.450983 10.430063 27 C 8.091664 7.500142 2.474416 9.379049 8.864405 28 C 10.282286 10.051893 3.768528 11.633151 11.429310 29 C 9.407510 8.662820 3.750554 10.676341 10.014078 30 C 10.429306 9.877577 4.258803 11.740250 11.245379 31 C 11.772169 11.092193 5.685480 13.067064 12.447825 32 H 2.762489 3.830707 4.305392 3.980679 4.796926 33 H 4.117804 4.453478 3.630793 5.440118 5.704034 34 H 2.948145 4.200779 4.650935 4.234473 5.202740 35 H 4.557989 3.782504 4.044925 5.573253 4.940691 36 H 3.381554 2.936553 5.318361 4.156509 3.786647 37 H 4.560267 4.568663 4.300837 5.513768 5.517146 38 H 3.949315 2.842596 4.895466 4.994775 4.151148 39 H 3.343285 1.079623 6.517496 3.859894 2.142481 40 H 2.146510 3.859147 8.637882 1.078886 3.402912 41 H 3.828906 2.159418 8.837448 3.391494 1.079593 42 H 3.353294 4.695616 7.065598 4.017564 5.210724 43 H 7.544012 8.250250 2.210282 8.889640 9.512408 44 H 5.393203 4.648681 8.085258 5.858403 5.160878 45 H 9.206313 9.448694 2.733143 10.574210 10.794317 46 H 7.338029 6.552483 2.660214 8.576799 7.901096 47 H 11.206748 11.074454 4.640932 12.568352 12.452196 48 H 9.750061 8.750520 4.615137 10.960474 10.063530 21 22 23 24 25 21 C 0.000000 22 C 6.794240 0.000000 23 C 4.761575 8.800999 0.000000 24 C 7.896049 2.531850 9.738088 0.000000 25 C 2.087130 7.657173 5.202336 8.122340 0.000000 26 C 8.911895 3.017929 11.033327 1.399094 9.211180 27 C 8.140816 3.764922 9.692047 1.398721 8.031289 28 C 9.995111 4.397652 12.129715 2.417543 10.091942 29 C 9.311759 4.943818 10.918217 2.418288 9.023326 30 C 10.180589 5.202230 12.082011 2.792494 10.010002 31 C 11.435809 6.605459 13.346916 4.219190 11.123253 32 H 4.767396 4.221340 4.829374 5.677517 5.908338 33 H 3.238318 3.780937 6.088342 4.661702 3.880045 34 H 2.642333 4.406166 5.187499 5.937200 4.126703 35 H 6.316105 4.846356 5.701842 4.825996 6.494148 36 H 5.972581 5.788601 4.296857 6.344124 6.424799 37 H 6.863880 4.692747 5.909671 5.329558 7.510093 38 H 3.744465 5.590469 5.040392 5.599404 3.221528 39 H 4.668255 7.182955 3.362999 7.318887 4.213522 40 H 4.589960 8.502846 2.156405 9.959571 5.817582 41 H 5.635379 9.353994 2.137013 9.740781 5.274219 42 H 1.077115 6.822164 4.896060 8.238099 3.143541 43 H 7.510203 1.076282 9.768354 2.937909 8.441023 44 H 3.128004 8.504425 5.727365 8.732385 1.077060 45 H 9.000636 2.719381 11.276762 2.156604 9.518175 46 H 7.564302 4.027198 8.791915 2.139454 7.352773 47 H 10.826215 5.055554 13.115522 3.397027 10.980785 48 H 9.685369 5.882182 11.069389 3.398071 9.184510 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381129 2.782170 0.000000 29 C 2.782952 1.382013 2.421625 0.000000 30 C 2.404927 2.404271 1.399006 1.397772 0.000000 31 C 3.708801 3.708984 2.447014 2.446720 1.426697 32 H 6.798957 6.118216 8.060068 7.492613 8.367422 33 H 5.702766 5.015342 6.812450 6.246547 7.051374 34 H 6.926037 6.455620 8.163635 7.767612 8.539563 35 H 6.178045 4.575570 7.103531 5.757233 6.927224 36 H 7.653887 6.268835 8.694741 7.498318 8.630486 37 H 6.517033 5.459131 7.590434 6.699736 7.673633 38 H 6.893225 5.304390 7.759201 6.382725 7.540192 39 H 8.694854 6.926235 9.576376 7.996887 9.269830 40 H 11.122570 10.212832 12.353127 11.537420 12.547651 41 H 11.112853 9.388649 12.037318 10.458602 11.743579 42 H 9.188956 8.636922 10.351061 9.862952 10.662220 43 H 2.908354 4.307734 4.241339 5.305483 5.281450 44 H 9.824040 8.501867 10.603466 9.386220 10.405823 45 H 1.080629 3.393990 2.125367 3.863518 3.378837 46 H 3.383111 1.079590 3.861672 2.140900 3.387016 47 H 2.140152 3.862379 1.080221 3.399764 2.152104 48 H 3.863298 2.141633 3.399919 1.080358 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764150 0.000000 33 H 8.369613 3.318831 0.000000 34 H 9.909533 2.561354 1.772647 0.000000 35 H 8.162677 3.051402 4.245814 4.686456 0.000000 36 H 9.899665 2.502530 4.719781 4.512956 1.770743 37 H 8.970971 2.478214 4.894743 4.821658 1.768296 38 H 8.713010 4.021776 2.544867 3.482215 3.454298 39 H 10.416314 4.278340 4.487973 4.651804 3.448701 40 H 13.900904 4.516165 6.118423 4.701612 6.456311 41 H 12.881538 5.765922 6.551666 6.204196 5.487021 42 H 11.963424 4.685978 3.630330 2.540554 6.708156 43 H 6.614372 5.154716 4.596253 5.166080 5.904484 44 H 11.431810 6.842603 4.767231 5.174681 7.102933 45 H 4.570297 6.834538 5.859131 6.894139 6.664321 46 H 4.584628 5.546057 4.577398 5.998442 3.685817 47 H 2.667700 8.937584 7.673690 8.976616 8.131006 48 H 2.667343 8.015194 6.765937 8.330013 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935225 4.792650 0.000000 39 H 3.061432 4.608867 2.381183 0.000000 40 H 4.978064 6.181977 5.966496 4.938700 0.000000 41 H 4.436522 6.201561 4.705912 2.493344 4.286113 42 H 6.207120 6.989025 4.556976 5.337726 4.233870 43 H 6.830302 5.665774 6.565564 8.234422 9.341064 44 H 7.102095 8.264610 3.738413 4.569329 6.585187 45 H 7.989389 6.769430 7.382141 9.192580 11.158747 46 H 5.410910 4.803538 4.448976 5.924449 9.460438 47 H 9.689981 8.521364 8.767000 10.624916 13.251700 48 H 7.718263 7.076034 6.508037 7.981032 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.128063 0.000000 43 H 10.392874 7.468650 0.000000 44 H 5.468503 4.156263 9.291955 0.000000 45 H 11.550470 9.158401 2.244462 10.208153 0.000000 46 H 8.378251 8.119632 4.776441 7.795977 4.282053 47 H 13.082121 11.137327 4.688956 11.499901 2.448328 48 H 10.402048 10.321615 6.323692 9.439360 4.943843 46 47 48 46 H 0.000000 47 H 4.941891 0.000000 48 H 2.473696 4.291292 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900669 0.0620360 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191057738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792895321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000003 0.000007 -0.000003 Rot= 1.000000 0.000005 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000002734 -0.000003803 -0.000000664 2 9 0.000001480 -0.000003246 -0.000000350 3 9 -0.000000591 -0.000000116 -0.000001033 4 8 -0.000000526 0.000000514 0.000001458 5 7 -0.000002463 -0.000000973 0.000002949 6 7 -0.000000495 -0.000000579 -0.000002125 7 7 0.000000449 0.000001733 0.000005670 8 7 -0.000003463 -0.000002607 0.000005511 9 7 0.000000533 0.000004006 0.000000693 10 6 -0.000000899 0.000000033 -0.000000386 11 6 0.000001018 -0.000001910 -0.000003160 12 6 -0.000000956 -0.000004254 -0.000000511 13 6 0.000001004 -0.000000750 0.000001873 14 6 0.000000473 0.000002776 -0.000001807 15 6 -0.000000946 -0.000001037 -0.000002820 16 6 0.000001730 -0.000001111 -0.000002897 17 6 -0.000000582 0.000001380 -0.000000253 18 6 0.000003534 -0.000000131 -0.000000761 19 6 -0.000001707 -0.000002034 -0.000001887 20 6 0.000000502 0.000002005 -0.000000355 21 6 -0.000000103 -0.000000349 0.000003363 22 6 -0.000001174 -0.000001834 -0.000002817 23 6 0.000000899 -0.000000383 0.000002264 24 6 -0.000001702 0.000000529 -0.000001735 25 6 0.000000765 -0.000002756 0.000004244 26 6 -0.000000711 -0.000000333 -0.000000943 27 6 0.000000027 0.000001622 0.000002828 28 6 0.000001425 0.000001513 -0.000002712 29 6 0.000000601 0.000003849 -0.000001579 30 6 0.000000036 0.000001470 0.000001802 31 6 -0.000001348 0.000005749 -0.000000891 32 1 0.000000387 -0.000001475 -0.000002576 33 1 -0.000000293 -0.000001634 0.000001033 34 1 0.000000133 -0.000002345 0.000002219 35 1 0.000000455 0.000001991 -0.000002576 36 1 0.000000312 0.000001247 -0.000003406 37 1 0.000001148 0.000000369 -0.000004339 38 1 0.000000119 0.000001902 0.000001629 39 1 -0.000000586 0.000002441 0.000000076 40 1 0.000000625 -0.000002887 -0.000001136 41 1 0.000000099 0.000002725 0.000000367 42 1 0.000000128 -0.000004438 0.000003253 43 1 0.000000004 -0.000003578 -0.000001377 44 1 -0.000001774 0.000000430 0.000006607 45 1 0.000000573 -0.000001602 -0.000001496 46 1 -0.000000428 0.000002874 -0.000001030 47 1 -0.000000182 0.000000315 -0.000000839 48 1 -0.000000263 0.000004693 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000002106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002273 RMS 0.000000622 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.12D-09 DEPred=-1.02D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.33D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00258 0.00345 0.00574 0.00614 Eigenvalues --- 0.00791 0.00996 0.01360 0.01381 0.01593 Eigenvalues --- 0.01782 0.01852 0.01920 0.02110 0.02117 Eigenvalues --- 0.02180 0.02184 0.02189 0.02223 0.02225 Eigenvalues --- 0.02230 0.02240 0.02256 0.02260 0.02285 Eigenvalues --- 0.02293 0.02315 0.02321 0.02332 0.02403 Eigenvalues --- 0.02438 0.02493 0.02537 0.03241 0.03613 Eigenvalues --- 0.04120 0.04328 0.04933 0.05162 0.05572 Eigenvalues --- 0.05668 0.05746 0.05978 0.06136 0.06307 Eigenvalues --- 0.07381 0.07967 0.08274 0.09246 0.12890 Eigenvalues --- 0.15245 0.15468 0.15858 0.15976 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16025 0.16046 0.16082 0.16685 0.17053 Eigenvalues --- 0.17929 0.19201 0.19913 0.21966 0.22364 Eigenvalues --- 0.22594 0.22792 0.23421 0.23603 0.23952 Eigenvalues --- 0.24410 0.24507 0.24772 0.24957 0.25042 Eigenvalues --- 0.25075 0.25569 0.25990 0.26196 0.27403 Eigenvalues --- 0.28105 0.28946 0.29393 0.29802 0.30525 Eigenvalues --- 0.31994 0.32737 0.33519 0.34573 0.34944 Eigenvalues --- 0.34970 0.35040 0.35206 0.35302 0.35851 Eigenvalues --- 0.35933 0.35939 0.35964 0.36027 0.36061 Eigenvalues --- 0.36147 0.36321 0.36357 0.36490 0.36594 Eigenvalues --- 0.38470 0.41295 0.41767 0.42201 0.42910 Eigenvalues --- 0.43494 0.45201 0.45556 0.46185 0.47105 Eigenvalues --- 0.47271 0.47409 0.48013 0.48109 0.48323 Eigenvalues --- 0.48737 0.49510 0.50681 0.52361 0.53008 Eigenvalues --- 0.53715 0.55573 0.56109 0.57425 0.61391 Eigenvalues --- 0.64951 0.66055 1.28494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.60142331D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.56022211D-04 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00008850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29432 0.00000 0.00000 0.00001 0.00001 3.29433 R2 3.23206 -0.00000 -0.00000 -0.00000 -0.00000 3.23206 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53011 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59987 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77129 -0.00000 -0.00000 -0.00000 -0.00000 2.77129 R34 2.61402 -0.00000 0.00000 0.00000 0.00000 2.61402 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56026 0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 -0.00000 -0.00000 -0.00000 1.91280 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79168 -0.00000 -0.00000 -0.00001 -0.00001 1.79167 A9 1.87202 -0.00000 -0.00000 -0.00001 -0.00001 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89702 A11 1.92944 0.00000 -0.00000 0.00001 0.00001 1.92944 A12 1.92143 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00001 -0.00001 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93896 -0.00000 -0.00000 0.00000 0.00000 1.93896 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00001 -0.00001 1.92362 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A21 1.92841 0.00000 -0.00000 0.00001 0.00001 1.92841 A22 1.90169 -0.00000 -0.00000 -0.00001 -0.00001 1.90169 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89111 A25 1.95422 0.00000 0.00000 0.00001 0.00001 1.95423 A26 1.90681 0.00000 -0.00000 -0.00001 -0.00001 1.90680 A27 2.13828 -0.00000 0.00000 -0.00000 -0.00000 2.13828 A28 2.11110 0.00000 -0.00000 0.00000 0.00000 2.11110 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89804 -0.00000 -0.00000 -0.00000 -0.00000 1.89804 A35 1.89493 -0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11710 0.00000 0.00000 0.00001 0.00001 2.11711 A38 2.17922 -0.00000 -0.00000 -0.00001 -0.00001 2.17921 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05992 0.00000 -0.00000 0.00000 0.00000 2.05992 A44 2.09399 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 -0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11348 A50 2.12572 0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14136 -0.00000 -0.00000 -0.00001 -0.00001 2.14135 A56 2.21585 0.00000 0.00000 0.00001 0.00001 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10748 -0.00000 -0.00000 -0.00001 -0.00001 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 -0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 -0.00000 -0.00000 -0.00000 2.13276 A63 2.12406 0.00000 -0.00000 0.00000 0.00000 2.12406 A64 2.08442 -0.00000 -0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00001 0.00001 2.00371 A67 2.12315 0.00000 -0.00000 -0.00000 -0.00000 2.12315 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A72 2.10900 0.00000 -0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10059 -0.00000 -0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A84 3.14183 -0.00000 0.00000 -0.00002 -0.00002 3.14182 A85 3.14198 0.00000 0.00000 0.00004 0.00004 3.14203 D1 0.00565 0.00000 -0.00000 0.00002 0.00002 0.00567 D2 -3.13051 0.00000 -0.00000 0.00001 0.00001 -3.13050 D3 -0.00497 -0.00000 0.00000 -0.00002 -0.00002 -0.00499 D4 3.13790 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88946 -0.00000 0.00000 0.00001 0.00001 -2.88946 D6 -0.81251 0.00000 0.00000 0.00001 0.00001 -0.81250 D7 1.30995 0.00000 0.00000 0.00002 0.00002 1.30996 D8 3.02680 -0.00000 -0.00000 -0.00006 -0.00006 3.02674 D9 0.01449 -0.00000 0.00000 -0.00003 -0.00003 0.01447 D10 -1.01139 -0.00000 -0.00000 -0.00005 -0.00005 -1.01144 D11 1.06436 -0.00000 -0.00000 -0.00005 -0.00005 1.06431 D12 3.13153 -0.00000 -0.00000 -0.00006 -0.00006 3.13147 D13 1.97104 0.00000 -0.00000 -0.00009 -0.00009 1.97095 D14 -2.23639 -0.00000 -0.00000 -0.00009 -0.00009 -2.23648 D15 -0.16922 -0.00000 -0.00000 -0.00010 -0.00010 -0.16932 D16 -0.02086 0.00000 -0.00000 0.00003 0.00003 -0.02083 D17 3.12718 0.00000 -0.00000 0.00002 0.00002 3.12720 D18 -3.01613 0.00000 0.00000 0.00007 0.00007 -3.01606 D19 0.13192 0.00000 0.00000 0.00005 0.00005 0.13197 D20 -0.00461 -0.00000 0.00000 -0.00001 -0.00001 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00064 0.00000 -0.00000 -0.00000 -0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13916 D24 -0.00386 0.00000 -0.00000 0.00002 0.00002 -0.00384 D25 3.13246 0.00000 -0.00000 0.00001 0.00001 3.13247 D26 0.01708 -0.00000 0.00000 -0.00002 -0.00002 0.01706 D27 -3.13131 0.00000 -0.00000 -0.00001 -0.00001 -3.13131 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13887 0.00000 -0.00000 0.00001 0.00001 3.13889 D30 -0.92513 -0.00000 -0.00000 -0.00001 -0.00001 -0.92514 D31 1.22962 -0.00000 -0.00000 -0.00002 -0.00002 1.22960 D32 -3.00415 -0.00000 -0.00000 -0.00001 -0.00001 -3.00417 D33 -2.98628 -0.00000 -0.00000 -0.00001 -0.00001 -2.98630 D34 -0.83154 -0.00000 -0.00000 -0.00002 -0.00002 -0.83156 D35 1.21788 -0.00000 -0.00000 -0.00002 -0.00002 1.21786 D36 1.16974 0.00000 -0.00000 -0.00001 -0.00001 1.16972 D37 -2.95870 -0.00000 -0.00000 -0.00002 -0.00002 -2.95872 D38 -0.90929 0.00000 -0.00000 -0.00001 -0.00001 -0.90931 D39 1.28799 0.00000 0.00000 -0.00000 -0.00000 1.28799 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79418 D41 -2.89832 0.00000 0.00000 0.00001 0.00001 -2.89831 D42 -2.94952 0.00000 0.00000 -0.00001 -0.00001 -2.94953 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85264 0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83356 -0.00000 0.00000 -0.00001 -0.00001 -0.83357 D46 -2.91573 -0.00000 0.00000 -0.00001 -0.00001 -2.91574 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03994 -0.00000 -0.00000 -0.00003 -0.00003 -3.03997 D49 0.10136 -0.00000 0.00000 -0.00002 -0.00002 0.10134 D50 1.18385 0.00000 0.00000 -0.00002 -0.00002 1.18383 D51 -1.95804 0.00000 0.00000 -0.00001 -0.00001 -1.95805 D52 -0.93762 -0.00000 0.00000 -0.00002 -0.00002 -0.93764 D53 2.20367 -0.00000 0.00000 -0.00001 -0.00001 2.20366 D54 1.12647 0.00000 0.00000 0.00002 0.00002 1.12649 D55 -0.97292 0.00000 0.00000 0.00002 0.00002 -0.97290 D56 -3.06700 0.00000 0.00000 0.00002 0.00002 -3.06698 D57 -1.04227 0.00000 0.00000 0.00003 0.00003 -1.04225 D58 3.14153 -0.00000 0.00000 0.00002 0.00002 3.14155 D59 1.04745 -0.00000 0.00000 0.00003 0.00003 1.04748 D60 -3.11331 -0.00000 0.00000 0.00002 0.00002 -3.11329 D61 1.07049 -0.00000 0.00000 0.00001 0.00001 1.07050 D62 -1.02359 -0.00000 0.00000 0.00002 0.00002 -1.02357 D63 1.84493 -0.00000 -0.00000 -0.00005 -0.00005 1.84488 D64 -1.29061 -0.00000 -0.00000 -0.00006 -0.00006 -1.29067 D65 -2.27485 -0.00000 -0.00000 -0.00006 -0.00006 -2.27491 D66 0.87279 -0.00000 -0.00000 -0.00006 -0.00006 0.87273 D67 -0.18628 -0.00000 -0.00000 -0.00005 -0.00005 -0.18633 D68 2.96136 -0.00000 -0.00000 -0.00006 -0.00006 2.96130 D69 0.00561 0.00000 0.00000 0.00002 0.00002 0.00563 D70 3.13875 0.00000 0.00000 0.00001 0.00001 3.13875 D71 -3.13570 -0.00000 0.00000 0.00001 0.00001 -3.13569 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14053 -0.00000 -0.00000 -0.00001 -0.00001 -3.14054 D74 0.00755 0.00000 -0.00000 -0.00001 -0.00001 0.00754 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13578 0.00000 -0.00000 -0.00001 -0.00001 3.13577 D78 -0.00298 0.00000 -0.00000 -0.00001 -0.00001 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 -0.00000 0.00000 0.00000 3.13455 D112 -0.00414 -0.00000 -0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-4.233036D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564556 2.599833 2 9 0 -3.557522 -0.954956 1.730058 3 9 0 -6.923287 -0.957171 -1.512495 4 8 0 -0.782786 0.322839 -1.210391 5 7 0 -2.190308 1.985953 0.815409 6 7 0 1.565139 -1.041398 0.233784 7 7 0 -1.982485 2.729205 -0.292484 8 7 0 -3.806079 3.454709 0.810873 9 7 0 8.666812 0.761325 -1.745539 10 6 0 -1.503948 -0.181635 -0.113393 11 6 0 -0.863044 -1.543060 0.272744 12 6 0 -1.380800 0.813996 1.059559 13 6 0 -2.968595 -0.394118 -0.487059 14 6 0 -0.774456 -2.470785 -0.935650 15 6 0 0.493387 -1.361051 0.887088 16 6 0 -3.929604 -0.772991 0.443073 17 6 0 -3.407220 -0.213517 -1.795961 18 6 0 2.658287 -0.932639 1.062042 19 6 0 -5.260554 -0.968899 0.133985 20 6 0 -4.733974 -0.399611 -2.159413 21 6 0 -3.286075 2.421718 1.449437 22 6 0 2.398953 -1.179839 2.382888 23 6 0 -5.637176 -0.774505 -1.182765 24 6 0 3.955673 -0.572922 0.480645 25 6 0 -2.976501 3.597017 -0.247305 26 6 0 5.120957 -0.529027 1.253725 27 6 0 4.036784 -0.265067 -0.881363 28 6 0 6.332988 -0.185533 0.687585 29 6 0 5.244120 0.079049 -1.459190 30 6 0 6.400928 0.121000 -0.675734 31 6 0 7.650918 0.474431 -1.265713 32 1 0 -1.516429 -1.984724 1.025763 33 1 0 -0.338446 1.115717 1.144997 34 1 0 -1.705067 0.377078 1.998828 35 1 0 -0.101337 -2.047760 -1.676942 36 1 0 -1.756084 -2.607095 -1.386270 37 1 0 -0.393861 -3.444481 -0.632687 38 1 0 -1.026666 1.258988 -1.300846 39 1 0 -2.679447 0.074228 -2.539692 40 1 0 -5.971776 -1.258449 0.891824 41 1 0 -5.066961 -0.258635 -3.176648 42 1 0 -3.653504 1.968119 2.354654 43 1 0 3.073663 -1.158549 3.221158 44 1 0 -3.098504 4.356321 -1.001380 45 1 0 5.086113 -0.769487 2.306684 46 1 0 3.136959 -0.299107 -1.476904 47 1 0 7.227878 -0.155287 1.291847 48 1 0 5.297900 0.315974 -2.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723981 4.673599 0.000000 4 O 4.518760 4.240066 6.279765 0.000000 5 N 4.941246 3.369689 6.040050 2.975052 0.000000 6 N 2.557701 5.337412 8.666600 3.075636 4.858655 7 N 5.852348 4.488258 6.284053 2.841202 1.350201 8 N 7.008609 4.511300 5.880451 4.799419 2.183571 9 N 9.328516 12.824186 15.686260 9.474891 11.222087 10 C 3.786712 2.865920 5.650502 1.406405 2.456054 11 C 2.829641 3.119270 6.344832 2.384892 3.809206 12 C 3.543435 2.883900 6.361734 2.398234 1.445128 13 C 4.970086 2.361563 4.124092 2.411431 2.822569 14 C 3.954062 4.141158 6.358609 2.807114 4.993332 15 C 1.743285 4.157568 7.805650 2.977166 4.290664 16 C 5.210124 1.351994 3.580546 3.719845 3.282614 17 C 6.197000 3.606263 3.605011 2.741938 3.624610 18 C 2.533483 6.251642 9.921462 4.310587 5.664617 19 C 6.520853 2.334087 2.340025 4.850396 4.315310 20 C 7.351503 4.101272 2.349993 4.127283 4.583746 21 C 5.785891 3.399171 5.780938 4.212652 1.338875 22 C 1.710330 5.996361 10.105827 5.029230 5.791420 23 C 7.462255 3.583582 1.340213 4.976950 4.847033 24 C 3.971426 7.625948 11.066708 5.110282 6.665808 25 C 6.972071 4.996800 6.157796 4.057113 2.083984 26 C 4.692444 8.701972 12.365238 6.453815 7.744150 27 C 4.963112 8.060332 11.000023 4.866431 6.835409 28 C 6.063476 9.975016 13.459740 7.382072 8.796492 29 C 6.277299 9.418565 12.211568 6.036963 8.005049 30 C 6.748443 10.301274 13.393929 7.206410 8.916889 31 C 8.171232 11.689607 14.646427 8.435247 10.171799 32 H 2.788493 2.392177 6.060753 3.295977 4.032944 33 H 3.236944 3.872006 7.397246 2.524668 2.072518 34 H 3.184648 2.297421 6.429575 3.339555 2.055339 35 H 4.386724 4.974643 6.910530 2.510335 5.181357 36 H 4.820737 3.960586 5.425695 3.092370 5.111950 37 H 3.909480 4.667874 7.042314 3.831149 5.900324 38 H 5.131500 4.526937 6.302880 0.971615 2.522118 39 H 6.390490 4.478951 4.486546 2.329415 3.892384 40 H 6.938878 2.573590 2.603246 5.817680 4.983120 41 H 8.298859 5.180640 2.589074 4.749572 5.408311 42 H 5.648107 2.990602 5.848388 4.863899 2.123802 43 H 2.442529 6.799811 11.062867 6.058492 6.586722 44 H 7.925314 5.990085 6.566840 4.655665 3.121568 45 H 4.421441 8.664832 12.603453 6.928706 7.922288 46 H 4.892321 7.451900 10.081809 3.977719 6.233457 47 H 6.760428 10.823879 14.448627 8.405982 9.670271 48 H 7.097886 9.900897 12.327898 6.218412 8.362590 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028371 2.251500 0.000000 9 N 7.589552 10.926639 13.013938 0.000000 10 C 3.206092 2.955344 4.401940 10.343957 0.000000 11 C 2.479769 4.452514 5.824838 10.010085 1.553492 12 C 3.578121 2.420345 3.594049 10.431964 1.543458 13 C 4.636090 3.281070 4.147226 11.760167 1.526422 14 C 2.980675 5.377071 6.881320 10.011993 2.539384 15 C 1.295236 4.924583 6.456219 8.845343 2.526130 16 C 5.505274 4.074026 4.245466 12.876872 2.557960 17 C 5.434115 3.598601 4.517805 12.113427 2.540570 18 C 1.375796 6.064702 7.816645 6.845028 4.389745 19 C 6.826808 4.960200 4.705526 14.159726 3.846176 20 C 6.768908 4.565699 4.953723 13.457345 3.829723 21 C 6.083195 2.197313 1.321075 12.483441 3.520775 22 C 2.309342 6.452537 7.902702 7.752296 4.739248 23 C 7.345147 5.140559 5.021330 14.397207 4.310292 24 C 2.448482 6.838383 8.750752 5.378750 5.505765 25 C 6.509443 1.320306 1.352106 12.076946 4.057654 26 C 3.734521 7.966538 9.785615 4.820133 6.773409 27 C 2.820509 6.748633 8.843693 4.820523 5.594324 28 C 4.865267 8.865851 10.773451 3.501909 7.877763 29 C 4.201959 7.785136 9.922418 3.501760 6.885895 30 C 5.056011 8.788130 10.840047 2.586258 7.930630 31 C 6.448482 9.941510 12.019029 1.159562 9.250396 32 H 3.318608 4.916921 5.905600 10.905013 2.132830 33 H 3.017796 2.715246 4.196070 9.464432 2.150596 34 H 3.977650 3.295387 3.911177 11.033758 2.194102 35 H 2.727779 5.317409 7.084597 9.207395 2.809702 36 H 4.013291 5.451946 6.765751 10.959566 2.750753 37 H 3.219202 6.383875 7.831087 10.051022 3.485416 38 H 3.790029 2.022849 4.123795 9.716427 1.926976 39 H 5.191657 3.547478 4.891139 11.394753 2.708171 40 H 7.568700 5.763542 5.187548 15.010777 4.704410 41 H 7.498568 5.172966 5.592769 13.845755 4.699417 42 H 6.386667 3.221630 2.148602 13.040634 3.915774 43 H 3.348697 7.281822 8.626846 7.722520 5.747009 44 H 7.239514 2.096554 2.144255 12.324790 4.891234 45 H 4.094888 8.304312 9.957528 5.620081 7.044945 46 H 2.438866 6.064835 8.217715 5.637017 4.838490 47 H 5.828491 9.780653 11.619450 3.483737 8.844218 48 H 4.828520 7.984571 10.186989 3.483559 7.229486 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516091 2.524413 0.000000 14 C 1.526020 3.890797 3.054182 0.000000 15 C 1.500150 2.876309 3.848189 2.482198 0.000000 16 C 3.166356 3.065124 1.390046 3.839054 4.483950 17 C 3.538369 3.649131 1.392205 3.573071 4.871377 18 C 3.659969 4.400564 5.861017 4.259154 2.213806 19 C 4.437005 4.368969 2.443184 4.850244 5.816252 20 C 4.712427 4.803998 2.431741 4.633049 6.126242 21 C 4.793240 2.523261 3.432163 5.994452 5.376793 22 C 3.901956 4.473602 6.137143 4.769670 2.429287 23 C 5.049903 5.066368 2.783887 5.156014 6.497086 24 C 4.919799 5.544062 6.993848 5.289791 3.574041 25 C 5.581895 3.464009 3.998338 6.491614 6.157062 26 C 6.148077 6.641857 8.275831 6.581769 4.716046 27 C 5.193606 5.855064 7.017654 5.293030 4.109047 28 C 7.334701 7.787166 9.377779 7.640224 5.960082 29 C 6.551968 7.125574 8.283575 6.557362 5.490753 30 C 7.512256 8.002923 9.385569 7.633547 6.287920 31 C 8.883955 9.332423 10.683385 8.931414 7.696349 32 H 1.090421 2.802209 2.632003 2.152654 2.108924 33 H 2.846950 1.088502 3.443964 4.169196 2.625422 34 H 2.715750 1.085483 2.893247 4.193747 3.015005 35 H 2.153182 4.161143 3.517317 1.086992 2.720205 36 H 2.163797 4.222177 2.678811 1.088684 3.432332 37 H 2.157624 4.687470 3.994393 1.088450 2.727198 38 H 3.217830 2.427950 2.676957 3.756087 3.736606 39 H 3.718163 3.897223 2.125149 3.560764 4.885665 40 H 5.153970 5.039864 3.415769 5.641059 6.465979 41 H 5.587573 5.716972 3.413999 5.323654 6.974722 42 H 4.944633 2.859100 3.758270 6.230480 5.516686 43 H 4.933422 5.329698 7.130505 5.814553 3.485213 44 H 6.436099 4.443652 4.779966 7.212135 7.011158 45 H 6.334650 6.773751 8.533710 6.910384 4.843380 46 H 4.539682 5.299320 6.186001 4.506474 3.701980 47 H 8.272092 8.666188 10.353241 8.623260 6.853544 48 H 7.011942 7.590007 8.540436 6.864693 6.119535 16 17 18 19 20 16 C 0.000000 17 C 2.366256 0.000000 18 C 6.618830 6.743567 0.000000 19 C 1.380342 2.780314 7.973121 0.000000 20 C 2.749429 1.388166 8.081301 2.420961 0.000000 21 C 3.410727 4.182314 6.836463 4.138268 4.804176 22 C 6.631669 7.218601 1.368574 7.985619 8.492344 23 C 2.357785 2.379794 8.595282 1.383280 1.382086 24 C 7.887904 7.715199 1.466502 9.231241 9.083497 25 C 4.525704 4.135702 7.347314 5.119557 4.766331 26 C 9.090068 9.062557 2.502876 10.450985 10.430050 27 C 8.091690 7.500156 2.474415 9.379063 8.864408 28 C 10.282299 10.051887 3.768529 11.633158 11.429299 29 C 9.407538 8.662833 3.750554 10.676356 10.014079 30 C 10.429326 9.877580 4.258801 11.740260 11.245372 31 C 11.772191 11.092197 5.685477 13.067075 12.447819 32 H 2.762469 3.830717 4.305398 3.980658 4.796929 33 H 4.117806 4.453478 3.630848 5.440121 5.704035 34 H 2.948151 4.200780 4.650998 4.234475 5.202739 35 H 4.557973 3.782522 4.044880 5.573232 4.940698 36 H 3.381512 2.936547 5.318337 4.156462 3.786630 37 H 4.560219 4.568661 4.300821 5.513710 5.517129 38 H 3.949334 2.842612 4.895442 4.994800 4.151171 39 H 3.343285 1.079623 6.517491 3.859894 2.142479 40 H 2.146512 3.859148 8.637888 1.078886 3.402911 41 H 3.828906 2.159415 8.837434 3.391496 1.079593 42 H 3.353216 4.695509 7.065688 4.017468 5.210601 43 H 7.544014 8.250236 2.210283 8.889644 9.512398 44 H 5.393237 4.648665 8.085262 5.858453 5.160881 45 H 9.206313 9.448677 2.733146 10.574209 10.794301 46 H 7.338064 6.552511 2.660214 8.576819 7.901108 47 H 11.206756 11.074441 4.640932 12.568355 12.452181 48 H 9.750096 8.750543 4.615136 10.960494 10.063537 21 22 23 24 25 21 C 0.000000 22 C 6.794269 0.000000 23 C 4.761513 8.800996 0.000000 24 C 7.896160 2.531848 9.738086 0.000000 25 C 2.087126 7.657139 5.202354 8.122398 0.000000 26 C 8.911980 3.017926 11.033321 1.399095 9.211198 27 C 8.140989 3.764921 9.692052 1.398721 8.031432 28 C 9.995226 4.397650 12.129712 2.417544 10.091992 29 C 9.311951 4.943818 10.918221 2.418290 9.023491 30 C 10.180751 5.202226 12.082010 2.792493 10.010117 31 C 11.435986 6.605454 13.346915 4.219188 11.123387 32 H 4.767376 4.221356 4.829366 5.677521 5.908329 33 H 3.238338 3.780913 6.088345 4.661794 3.880037 34 H 2.642342 4.406185 5.187500 5.937285 4.126702 35 H 6.316093 4.846334 5.701833 4.825936 6.494147 36 H 5.972526 5.788605 4.296821 6.344084 6.424770 37 H 6.863850 4.692771 5.909628 5.329522 7.510077 38 H 3.744452 5.590406 5.040420 5.599403 3.221519 39 H 4.668175 7.182940 3.362998 7.318884 4.213470 40 H 4.589941 8.502855 2.156403 9.959581 5.817632 41 H 5.635291 9.353979 2.137016 9.740765 5.274194 42 H 1.077114 6.822219 4.895944 8.238226 3.143538 43 H 7.510231 1.076282 9.768353 2.937909 8.440979 44 H 3.127998 8.504374 5.727401 8.732425 1.077059 45 H 9.000677 2.719379 11.276754 2.156606 9.518139 46 H 7.564504 4.027200 8.791926 2.139455 7.352965 47 H 10.826310 5.055551 13.115515 3.397027 10.980808 48 H 9.685596 5.882182 11.069397 3.398072 9.184729 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381130 2.782170 0.000000 29 C 2.782954 1.382013 2.421628 0.000000 30 C 2.404927 2.404269 1.399006 1.397773 0.000000 31 C 3.708799 3.708981 2.447011 2.446719 1.426696 32 H 6.798965 6.118213 8.060075 7.492608 8.367420 33 H 5.702815 5.015510 6.812526 6.246721 7.051503 34 H 6.926096 6.455749 8.163713 7.767748 8.539673 35 H 6.178003 4.575478 7.103479 5.757139 6.927149 36 H 7.653864 6.268760 8.694707 7.498236 8.630424 37 H 6.517027 5.459041 7.590412 6.699641 7.673569 38 H 6.893193 5.304455 7.759189 6.382796 7.540222 39 H 8.694840 6.926251 9.576366 7.996901 9.269830 40 H 11.122579 10.212849 12.353140 11.537438 12.547666 41 H 11.112831 9.388640 12.037295 10.458589 11.743560 42 H 9.189067 8.637098 10.351201 9.863149 10.662397 43 H 2.908351 4.307736 4.241339 5.305487 5.281449 44 H 9.824036 8.501998 10.603494 9.386374 10.405922 45 H 1.080628 3.393990 2.125366 3.863520 3.378835 46 H 3.383112 1.079590 3.861672 2.140897 3.387013 47 H 2.140152 3.862379 1.080220 3.399767 2.152105 48 H 3.863300 2.141634 3.399922 1.080358 2.150838 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369749 3.318824 0.000000 34 H 9.909649 2.561356 1.772644 0.000000 35 H 8.162598 3.051405 4.245839 4.686477 0.000000 36 H 9.899597 2.502536 4.719782 4.512956 1.770743 37 H 8.970900 2.478206 4.894756 4.821664 1.768295 38 H 8.713049 4.021772 2.544862 3.482218 3.454312 39 H 10.416315 4.278360 4.487975 4.651806 3.448743 40 H 13.900921 4.516141 6.118428 4.701618 6.456285 41 H 12.881518 5.765927 6.551665 6.204193 5.487031 42 H 11.963616 4.685937 3.630353 2.540557 6.708125 43 H 6.614370 5.154732 4.596217 5.166091 5.904464 44 H 11.431930 6.842596 4.767218 5.174678 7.102933 45 H 4.570292 6.834553 5.859125 6.894164 6.664300 46 H 4.584625 5.546050 4.577613 5.998596 3.685698 47 H 2.667699 8.937592 7.673740 8.976677 8.130963 48 H 2.667344 8.015184 6.766144 8.330169 5.952824 36 37 38 39 40 36 H 0.000000 37 H 1.767698 0.000000 38 H 3.935218 4.792651 0.000000 39 H 3.061450 4.608893 2.381193 0.000000 40 H 4.978013 6.181909 5.966523 4.938700 0.000000 41 H 4.436510 6.201550 4.705932 2.493338 4.286114 42 H 6.207036 6.988971 4.556953 5.337624 4.233793 43 H 6.830310 5.665803 6.565493 8.234404 9.341078 44 H 7.102069 8.264596 3.738404 4.569281 6.585253 45 H 7.989391 6.769461 7.382076 9.192559 11.158755 46 H 5.410813 4.803412 4.449094 5.924481 9.460458 47 H 9.689956 8.521357 8.766968 10.624898 13.251711 48 H 7.718161 7.075911 6.508149 7.981057 11.877271 41 42 43 44 45 41 H 0.000000 42 H 6.127935 0.000000 43 H 10.392859 7.468711 0.000000 44 H 5.468494 4.156261 9.291892 0.000000 45 H 11.550446 9.158476 2.244457 10.208092 0.000000 46 H 8.378250 8.119824 4.776446 7.796161 4.282055 47 H 13.082095 11.137454 4.688953 11.499899 2.448325 48 H 10.402040 10.321837 6.323695 9.439576 4.943844 46 47 48 46 H 0.000000 47 H 4.941891 0.000000 48 H 2.473693 4.291295 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4178576225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3780413516 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000002 -0.000007 -0.000001 Rot= 1.000000 0.000002 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000000778 -0.000002391 -0.000002264 2 9 0.000000608 -0.000003668 -0.000000120 3 9 -0.000001133 -0.000000092 -0.000001292 4 8 -0.000001398 0.000002712 0.000000557 5 7 -0.000002052 0.000000352 0.000005271 6 7 -0.000000197 -0.000000089 -0.000000396 7 7 -0.000002635 -0.000000446 0.000002594 8 7 0.000000426 -0.000002282 0.000005562 9 7 -0.000001678 0.000005101 0.000001240 10 6 -0.000001440 -0.000001822 0.000000810 11 6 0.000001033 -0.000000626 -0.000002951 12 6 0.000000709 -0.000003222 0.000001082 13 6 0.000000814 -0.000000001 -0.000000310 14 6 0.000000409 0.000002212 -0.000001875 15 6 0.000000804 -0.000002148 -0.000002342 16 6 0.000002078 -0.000000567 -0.000001729 17 6 0.000000335 0.000001503 0.000000930 18 6 0.000002341 0.000000811 -0.000000896 19 6 -0.000002771 -0.000002077 -0.000002540 20 6 -0.000000031 0.000001626 -0.000000198 21 6 -0.000000706 -0.000004954 0.000002354 22 6 -0.000000051 -0.000003670 -0.000002126 23 6 0.000002231 -0.000000242 0.000002286 24 6 -0.000001023 0.000000224 -0.000002100 25 6 0.000000472 -0.000000055 0.000004068 26 6 -0.000000366 0.000000067 -0.000002106 27 6 -0.000000411 0.000001663 0.000002235 28 6 -0.000000404 0.000001225 -0.000002438 29 6 0.000000971 0.000003643 0.000000302 30 6 -0.000000648 0.000002866 0.000000897 31 6 0.000002448 0.000003512 -0.000001725 32 1 0.000000719 -0.000002101 -0.000001962 33 1 0.000000032 -0.000001708 0.000000905 34 1 -0.000000081 -0.000002855 0.000001486 35 1 0.000000147 0.000002224 -0.000002202 36 1 -0.000000036 0.000001080 -0.000003675 37 1 0.000001137 0.000000406 -0.000004470 38 1 0.000000523 0.000001951 0.000001508 39 1 -0.000000252 0.000002391 0.000000130 40 1 0.000000983 -0.000002859 -0.000000967 41 1 -0.000000257 0.000002744 0.000000566 42 1 -0.000000834 -0.000004289 0.000003360 43 1 0.000000346 -0.000003325 -0.000001654 44 1 -0.000001773 0.000000761 0.000006359 45 1 0.000000337 -0.000001779 -0.000000892 46 1 -0.000000549 0.000002869 -0.000000751 47 1 0.000000198 0.000000440 -0.000000887 48 1 -0.000000156 0.000004885 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000002058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002102 RMS 0.000000550 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.76D-10 DEPred=-4.23D-10 R= 6.53D-01 Trust test= 6.53D-01 RLast= 2.98D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00259 0.00334 0.00498 0.00621 Eigenvalues --- 0.00778 0.01000 0.01348 0.01374 0.01601 Eigenvalues --- 0.01796 0.01855 0.01917 0.02110 0.02118 Eigenvalues --- 0.02180 0.02187 0.02217 0.02224 0.02227 Eigenvalues --- 0.02234 0.02242 0.02256 0.02260 0.02286 Eigenvalues --- 0.02292 0.02315 0.02320 0.02332 0.02405 Eigenvalues --- 0.02456 0.02506 0.02537 0.03240 0.04003 Eigenvalues --- 0.04292 0.04916 0.04943 0.05166 0.05589 Eigenvalues --- 0.05671 0.05746 0.05990 0.06240 0.06368 Eigenvalues --- 0.07413 0.07926 0.08307 0.09234 0.12777 Eigenvalues --- 0.15152 0.15441 0.15929 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16027 0.16054 0.16069 0.16728 0.17062 Eigenvalues --- 0.18016 0.19225 0.19915 0.21883 0.22287 Eigenvalues --- 0.22691 0.22796 0.23377 0.23924 0.24188 Eigenvalues --- 0.24410 0.24497 0.24721 0.24961 0.25070 Eigenvalues --- 0.25091 0.25678 0.25888 0.26264 0.27424 Eigenvalues --- 0.28601 0.29169 0.29367 0.30065 0.31280 Eigenvalues --- 0.32121 0.33015 0.33360 0.34572 0.34946 Eigenvalues --- 0.34977 0.35049 0.35246 0.35379 0.35921 Eigenvalues --- 0.35932 0.35961 0.36000 0.36030 0.36063 Eigenvalues --- 0.36159 0.36266 0.36379 0.36521 0.36646 Eigenvalues --- 0.38000 0.41470 0.41759 0.42193 0.42905 Eigenvalues --- 0.43496 0.45182 0.45486 0.46208 0.47109 Eigenvalues --- 0.47177 0.47365 0.48032 0.48114 0.48331 Eigenvalues --- 0.48820 0.49481 0.50556 0.52092 0.52991 Eigenvalues --- 0.53595 0.54751 0.55625 0.57489 0.62480 Eigenvalues --- 0.65369 0.66075 1.29105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.19207976D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85982 0.14018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23206 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53011 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 -0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77129 -0.00000 0.00000 -0.00000 -0.00000 2.77129 R34 2.61402 -0.00000 -0.00000 -0.00000 -0.00000 2.61402 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86451 0.00000 -0.00000 0.00001 0.00001 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89702 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93896 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92362 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A20 1.88403 -0.00000 -0.00000 -0.00000 -0.00000 1.88403 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89111 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95423 0.00000 -0.00000 0.00001 0.00001 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13828 -0.00000 0.00000 -0.00000 -0.00000 2.13828 A28 2.11110 0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89804 0.00000 0.00000 -0.00000 -0.00000 1.89804 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98686 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.740188D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564595 2.599837 2 9 0 -3.557522 -0.954910 1.730068 3 9 0 -6.923285 -0.957147 -1.512489 4 8 0 -0.782778 0.322817 -1.210395 5 7 0 -2.190295 1.985951 0.815389 6 7 0 1.565136 -1.041409 0.233793 7 7 0 -1.982473 2.729190 -0.292514 8 7 0 -3.806063 3.454707 0.810842 9 7 0 8.666786 0.761402 -1.745536 10 6 0 -1.503942 -0.181645 -0.113392 11 6 0 -0.863048 -1.543073 0.272755 12 6 0 -1.380782 0.813997 1.059547 13 6 0 -2.968588 -0.394118 -0.487057 14 6 0 -0.774479 -2.470810 -0.935628 15 6 0 0.493386 -1.361075 0.887094 16 6 0 -3.929601 -0.772962 0.443079 17 6 0 -3.407208 -0.213536 -1.795963 18 6 0 2.658287 -0.932657 1.062050 19 6 0 -5.260555 -0.968863 0.133995 20 6 0 -4.733965 -0.399620 -2.159412 21 6 0 -3.286065 2.421715 1.449409 22 6 0 2.398956 -1.179881 2.382892 23 6 0 -5.637171 -0.774489 -1.182757 24 6 0 3.955667 -0.572925 0.480652 25 6 0 -2.976484 3.597008 -0.247337 26 6 0 5.120963 -0.529072 1.253716 27 6 0 4.036763 -0.265010 -0.881341 28 6 0 6.332988 -0.185561 0.687573 29 6 0 5.244093 0.079124 -1.459171 30 6 0 6.400914 0.121032 -0.675732 31 6 0 7.650898 0.474481 -1.265713 32 1 0 -1.516435 -1.984723 1.025781 33 1 0 -0.338428 1.115720 1.144965 34 1 0 -1.705036 0.377094 1.998829 35 1 0 -0.101365 -2.047796 -1.676930 36 1 0 -1.756112 -2.607119 -1.386241 37 1 0 -0.393886 -3.444506 -0.632660 38 1 0 -1.026637 1.258972 -1.300852 39 1 0 -2.679433 0.074186 -2.539700 40 1 0 -5.971778 -1.258394 0.891839 41 1 0 -5.066950 -0.258659 -3.176648 42 1 0 -3.653498 1.968119 2.354627 43 1 0 3.073666 -1.158599 3.221162 44 1 0 -3.098486 4.356309 -1.001415 45 1 0 5.086133 -0.769582 2.306664 46 1 0 3.136928 -0.299016 -1.476872 47 1 0 7.227887 -0.155349 1.291824 48 1 0 5.297859 0.316096 -2.511847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433283 0.000000 3 F 8.723986 4.673601 0.000000 4 O 4.518773 4.240062 6.279761 0.000000 5 N 4.941275 3.369661 6.040036 2.975050 0.000000 6 N 2.557699 5.337410 8.666596 3.075629 4.858644 7 N 5.852378 4.488231 6.284031 2.841198 1.350201 8 N 7.008636 4.511261 5.880425 4.799415 2.183569 9 N 9.328520 12.824167 15.686237 9.474861 11.222035 10 C 3.786723 2.865917 5.650500 1.406406 2.456052 11 C 2.829640 3.119277 6.344830 2.384895 3.809205 12 C 3.543460 2.883891 6.361734 2.398230 1.445130 13 C 4.970093 2.361562 4.124093 2.411427 2.822558 14 C 3.954053 4.141162 6.358598 2.807119 4.993327 15 C 1.743285 4.157575 7.805650 2.977171 4.290672 16 C 5.210134 1.351994 3.580546 3.719840 3.282591 17 C 6.197003 3.606262 3.605012 2.741934 3.624608 18 C 2.533483 6.251642 9.921460 4.310586 5.664614 19 C 6.520862 2.334088 2.340025 4.850394 4.315290 20 C 7.351504 4.101270 2.349993 4.127279 4.583737 21 C 5.785917 3.399126 5.780909 4.212645 1.338874 22 C 1.710329 5.996367 10.105829 5.029239 5.791440 23 C 7.462258 3.583580 1.340215 4.976945 4.847017 24 C 3.971426 7.625940 11.066699 5.110269 6.665789 25 C 6.972100 4.996769 6.157774 4.057112 2.083983 26 C 4.692449 8.701974 12.365236 6.453814 7.744157 27 C 4.963108 8.060309 11.000002 4.866393 6.835346 28 C 6.063481 9.975014 13.459733 7.382063 8.796486 29 C 6.277298 9.418540 12.211543 6.036923 8.004982 30 C 6.748446 10.301260 13.393913 7.206386 8.916851 31 C 8.171237 11.689591 14.646408 8.435220 10.171755 32 H 2.788486 2.392189 6.060755 3.295980 4.032939 33 H 3.236990 3.872006 7.397242 2.524651 2.072519 34 H 3.184662 2.297427 6.429593 3.339555 2.055341 35 H 4.386722 4.974642 6.910510 2.510336 5.181351 36 H 4.820728 3.960587 5.425682 3.092382 5.111945 37 H 3.909462 4.667887 7.042308 3.831154 5.900321 38 H 5.131511 4.526934 6.302891 0.971615 2.522117 39 H 6.390493 4.478951 4.486545 2.329414 3.892394 40 H 6.938885 2.573589 2.603250 5.817676 4.983095 41 H 8.298858 5.180638 2.589071 4.749568 5.408307 42 H 5.648131 2.990549 5.848356 4.863891 2.123802 43 H 2.442527 6.799816 11.062868 6.058502 6.586745 44 H 7.925345 5.990056 6.566818 4.655667 3.121569 45 H 4.421449 8.664847 12.603461 6.928719 7.922326 46 H 4.892314 7.451868 10.081780 3.977660 6.233365 47 H 6.760435 10.823882 14.448624 8.405980 9.670280 48 H 7.097882 9.900863 12.327864 6.218357 8.362498 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028359 2.251499 0.000000 9 N 7.589553 10.926581 13.013874 0.000000 10 C 3.206083 2.955341 4.401935 10.343932 0.000000 11 C 2.479771 4.452513 5.824833 10.010087 1.553492 12 C 3.578105 2.420344 3.594049 10.431917 1.543457 13 C 4.636082 3.281055 4.147211 11.760141 1.526420 14 C 2.980693 5.377067 6.881309 10.012024 2.539382 15 C 1.295236 4.924593 6.456224 8.845345 2.526133 16 C 5.505271 4.074000 4.245433 12.876851 2.557956 17 C 5.434105 3.598592 4.517801 12.113397 2.540568 18 C 1.375796 6.064702 7.816641 6.845030 4.389742 19 C 6.826806 4.960175 4.705491 14.159707 3.846174 20 C 6.768899 4.565684 4.953711 13.457317 3.829720 21 C 6.083182 2.197314 1.321075 12.483387 3.520766 22 C 2.309341 6.452562 7.902722 7.752303 4.739253 23 C 7.345141 5.140537 5.021304 14.397183 4.310289 24 C 2.448480 6.838366 8.750731 5.378754 5.505753 25 C 6.509433 1.320306 1.352107 12.076878 4.057653 26 C 3.734520 7.966549 9.785623 4.820135 6.773408 27 C 2.820507 6.748566 8.843624 4.820526 5.594292 28 C 4.865266 8.865847 10.773445 3.501910 7.877756 29 C 4.201958 7.785062 9.922341 3.501762 6.885862 30 C 5.056011 8.788089 10.840003 2.586259 7.930610 31 C 6.448483 9.941462 12.018975 1.159562 9.250375 32 H 3.318609 4.916916 5.905590 10.905017 2.132829 33 H 3.017780 2.715238 4.196069 9.464376 2.150592 34 H 3.977628 3.295387 3.911180 11.033706 2.194107 35 H 2.727802 5.317403 7.084585 9.207430 2.809696 36 H 4.013308 5.451942 6.765738 10.959600 2.750755 37 H 3.219221 6.383873 7.831079 10.051066 3.485416 38 H 3.790010 2.022847 4.123798 9.716366 1.926982 39 H 5.191645 3.547485 4.891151 11.394720 2.708173 40 H 7.568698 5.763513 5.187505 15.010759 4.704407 41 H 7.498558 5.172956 5.592764 13.845726 4.699414 42 H 6.386653 3.221631 2.148602 13.040587 3.915763 43 H 3.348696 7.281851 8.626870 7.722531 5.747015 44 H 7.239508 2.096555 2.144254 12.324720 4.891236 45 H 4.094887 8.304355 9.957572 5.620082 7.044957 46 H 2.438864 6.064735 8.217615 5.637020 4.838443 47 H 5.828489 9.780666 11.619462 3.483736 8.844217 48 H 4.828518 7.984466 10.186881 3.483561 7.229442 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526018 3.890795 3.054174 0.000000 15 C 1.500150 2.876314 3.848189 2.482199 0.000000 16 C 3.166359 3.065119 1.390045 3.839052 4.483954 17 C 3.538363 3.649132 1.392205 3.573056 4.871374 18 C 3.659972 4.400555 5.861013 4.259168 2.213808 19 C 4.437008 4.368967 2.443185 4.850239 5.816256 20 C 4.712421 4.803998 2.431740 4.633034 6.126238 21 C 4.793231 2.523262 3.432143 5.994436 5.376797 22 C 3.901956 4.473613 6.137145 4.769671 2.429288 23 C 5.049900 5.066366 2.783886 5.156002 6.497084 24 C 4.919799 5.544038 6.993835 5.289810 3.574040 25 C 5.581894 3.464009 3.998327 6.491609 6.157070 26 C 6.148079 6.641854 8.275828 6.581779 4.716048 27 C 5.193605 5.855006 7.017625 5.293066 4.109044 28 C 7.334702 7.787152 9.377770 7.640238 5.960084 29 C 6.551967 7.125514 8.283543 6.557398 5.490751 30 C 7.512258 8.002886 9.385549 7.633574 6.287921 31 C 8.883957 9.332382 10.683363 8.931442 7.696351 32 H 1.090421 2.802209 2.632005 2.152652 2.108922 33 H 2.846956 1.088502 3.443958 4.169197 2.625438 34 H 2.715753 1.085484 2.893260 4.193749 3.015003 35 H 2.153179 4.161139 3.517303 1.086992 2.720209 36 H 2.163798 4.222178 2.678806 1.088685 3.432334 37 H 2.157623 4.687470 3.994391 1.088450 2.727195 38 H 3.217834 2.427943 2.676965 3.756095 3.736606 39 H 3.718156 3.897229 2.125150 3.560744 4.885660 40 H 5.153972 5.039859 3.415770 5.641056 6.465981 41 H 5.587565 5.716973 3.413997 5.323635 6.974716 42 H 4.944620 2.859102 3.758248 6.230459 5.516687 43 H 4.933421 5.329711 7.130508 5.814552 3.485213 44 H 6.436102 4.443653 4.779958 7.212135 7.011169 45 H 6.334653 6.773774 8.533719 6.910384 4.843383 46 H 4.539679 5.299239 6.185960 4.506522 3.701976 47 H 8.272093 8.666186 10.353238 8.623269 6.853546 48 H 7.011940 7.589928 8.540393 6.864736 6.119531 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743560 0.000000 19 C 1.380344 2.780315 7.973121 0.000000 20 C 2.749426 1.388166 8.081295 2.420961 0.000000 21 C 3.410689 4.182303 6.836459 4.138230 4.804157 22 C 6.631674 7.218601 1.368574 7.985623 8.492343 23 C 2.357783 2.379795 8.595278 1.383278 1.382086 24 C 7.887895 7.715184 1.466501 9.231234 9.083483 25 C 4.525677 4.135700 7.347312 5.119530 4.766321 26 C 9.090068 9.062550 2.502877 10.450986 10.430043 27 C 8.091666 7.500126 2.474412 9.379043 8.864381 28 C 10.282294 10.051874 3.768530 11.633154 11.429287 29 C 9.407512 8.662799 3.750553 10.676333 10.014049 30 C 10.429310 9.877556 4.258803 11.740246 11.245350 31 C 11.772173 11.092170 5.685480 13.067060 12.447794 32 H 2.762476 3.830714 4.305399 3.980664 4.796926 33 H 4.117802 4.453470 3.630843 5.440119 5.704026 34 H 2.948165 4.200795 4.650977 4.234492 5.202755 35 H 4.557964 3.782497 4.044901 5.573221 4.940674 36 H 3.381508 2.936534 5.318352 4.156455 3.786615 37 H 4.560224 4.568649 4.300836 5.513714 5.517117 38 H 3.949336 2.842628 4.895427 4.994808 4.151185 39 H 3.343285 1.079623 6.517483 3.859895 2.142478 40 H 2.146512 3.859149 8.637887 1.078885 3.402911 41 H 3.828903 2.159414 8.837427 3.391494 1.079592 42 H 3.353174 4.695495 7.065684 4.017425 5.210580 43 H 7.544018 8.250237 2.210283 8.889648 9.512398 44 H 5.393213 4.648666 8.085264 5.858427 5.160873 45 H 9.206325 9.448681 2.733147 10.574221 10.794305 46 H 7.338030 6.552469 2.660212 8.576790 7.901072 47 H 11.206756 11.074433 4.640932 12.568356 12.452173 48 H 9.750060 8.750497 4.615134 10.960462 10.063496 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761482 8.800997 0.000000 24 C 7.896141 2.531849 9.738075 0.000000 25 C 2.087127 7.657162 5.202332 8.122378 0.000000 26 C 8.911990 3.017932 11.033317 1.399095 9.211207 27 C 8.140927 3.764919 9.692029 1.398719 8.031362 28 C 9.995222 4.397657 12.129703 2.417545 10.091985 29 C 9.311883 4.943819 10.918195 2.418290 9.023410 30 C 10.180713 5.202232 12.081992 2.792496 10.010070 31 C 11.435941 6.605462 13.346894 4.219192 11.123331 32 H 4.767362 4.221351 4.829366 5.677521 5.908324 33 H 3.238344 3.780941 6.088339 4.661768 3.880030 34 H 2.642346 4.406181 5.187516 5.937251 4.126704 35 H 6.316078 4.846342 5.701814 4.825962 6.494141 36 H 5.972506 5.788606 4.296808 6.344104 6.424765 37 H 6.863837 4.692765 5.909623 5.329545 7.510074 38 H 3.744452 5.590408 5.040431 5.599371 3.221523 39 H 4.668178 7.182940 3.362999 7.318868 4.213484 40 H 4.589896 8.502858 2.156404 9.959574 5.817598 41 H 5.635278 9.353977 2.137015 9.740751 5.274191 42 H 1.077115 6.822236 4.895911 8.238208 3.143540 43 H 7.510255 1.076282 9.768353 2.937913 8.441006 44 H 3.127999 8.504400 5.727381 8.732408 1.077059 45 H 9.000720 2.719389 11.276761 2.156605 9.518183 46 H 7.564413 4.027196 8.791894 2.139454 7.352861 47 H 10.826324 5.055559 13.115511 3.397028 10.980819 48 H 9.685501 5.882181 11.069361 3.398072 9.184614 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782168 0.000000 29 C 2.782952 1.382014 2.421624 0.000000 30 C 2.404927 2.404270 1.399004 1.397773 0.000000 31 C 3.708801 3.708984 2.447012 2.446721 1.426697 32 H 6.798966 6.118213 8.060076 7.492609 8.367423 33 H 5.702816 5.015438 6.812513 6.246647 7.051458 34 H 6.926081 6.455690 8.163689 7.767686 8.539629 35 H 6.178019 4.575520 7.103499 5.757180 6.927181 36 H 7.653876 6.268795 8.694722 7.498272 8.630452 37 H 6.517034 5.459092 7.590427 6.699693 7.673605 38 H 6.893178 5.304387 7.759162 6.382723 7.540171 39 H 8.694832 6.926218 9.576351 7.996864 9.269804 40 H 11.122580 10.212829 12.353136 11.537416 12.547653 41 H 11.112823 9.388613 12.037282 10.458558 11.743536 42 H 9.189077 8.637040 10.351199 9.863087 10.662364 43 H 2.908363 4.307735 4.241351 5.305490 5.281459 44 H 9.824048 8.501928 10.603489 9.386293 10.405875 45 H 1.080629 3.393987 2.125367 3.863518 3.378835 46 H 3.383110 1.079591 3.861670 2.140898 3.387014 47 H 2.140152 3.862376 1.080220 3.399764 2.152103 48 H 3.863297 2.141634 3.399918 1.080357 2.150837 31 32 33 34 35 31 C 0.000000 32 H 9.764150 0.000000 33 H 8.369700 3.318833 0.000000 34 H 9.909602 2.561360 1.772645 0.000000 35 H 8.162632 3.051402 4.245836 4.686476 0.000000 36 H 9.899627 2.502533 4.719784 4.512962 1.770743 37 H 8.970940 2.478208 4.894761 4.821667 1.768295 38 H 8.712994 4.021776 2.544832 3.482216 3.454314 39 H 10.416286 4.278356 4.487968 4.651822 3.448712 40 H 13.900906 4.516146 6.118426 4.701631 6.456275 41 H 12.881492 5.765923 6.551655 6.204209 5.487003 42 H 11.963577 4.685918 3.630366 2.540562 6.708106 43 H 6.614382 5.154726 4.596248 5.166086 5.904472 44 H 11.431872 6.842594 4.767210 5.174681 7.102931 45 H 4.570294 6.834554 5.859160 6.894172 6.664307 46 H 4.584627 5.546050 4.577511 5.998520 3.685756 47 H 2.667699 8.937593 7.673741 8.976663 8.130977 48 H 2.667345 8.015185 6.766047 8.330094 5.952872 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935236 4.792657 0.000000 39 H 3.061435 4.608874 2.381218 0.000000 40 H 4.978006 6.181914 5.966528 4.938701 0.000000 41 H 4.436493 6.201534 4.705948 2.493337 4.286114 42 H 6.207009 6.988953 4.556952 5.337623 4.233740 43 H 6.830309 5.665795 6.565495 8.234405 9.341079 44 H 7.102070 8.264597 3.738412 4.569301 6.585219 45 H 7.989393 6.769450 7.382083 9.192562 11.158766 46 H 5.410859 4.803483 4.448998 5.924436 9.460430 47 H 9.689966 8.521363 8.766952 10.624889 13.251712 48 H 7.718205 7.075976 6.508054 7.981008 11.877240 41 42 43 44 45 41 H 0.000000 42 H 6.127919 0.000000 43 H 10.392857 7.468733 0.000000 44 H 5.468494 4.156261 9.291923 0.000000 45 H 11.550448 9.158518 2.244474 10.208141 0.000000 46 H 8.378215 8.119740 4.776443 7.796058 4.282053 47 H 13.082085 11.137469 4.688967 11.499913 2.448325 48 H 10.401999 10.321751 6.323697 9.439457 4.943842 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473693 4.291291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197763861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799600705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 844. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2291 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000421 -0.000003291 -0.000002120 2 9 0.000000609 -0.000003531 -0.000000455 3 9 -0.000000386 -0.000000011 -0.000000862 4 8 -0.000000364 0.000001770 0.000000155 5 7 -0.000001134 -0.000001589 0.000003970 6 7 -0.000000136 -0.000000091 -0.000000736 7 7 -0.000001327 0.000000567 0.000004018 8 7 -0.000000435 -0.000002487 0.000004976 9 7 -0.000001111 0.000004740 0.000000863 10 6 -0.000000423 -0.000000915 0.000000466 11 6 0.000000772 -0.000000425 -0.000002183 12 6 0.000000116 -0.000002656 0.000001461 13 6 0.000000196 -0.000000327 -0.000000295 14 6 0.000000535 0.000001320 -0.000002780 15 6 0.000001020 -0.000000577 -0.000002184 16 6 0.000001058 -0.000001427 -0.000001012 17 6 -0.000000078 0.000001470 0.000000232 18 6 0.000000842 -0.000000494 -0.000001436 19 6 -0.000001095 -0.000001845 -0.000001430 20 6 -0.000000018 0.000001429 0.000000004 21 6 -0.000000190 -0.000003304 0.000003396 22 6 0.000000254 -0.000002602 -0.000001650 23 6 0.000000998 -0.000000080 0.000000476 24 6 -0.000000133 0.000000291 -0.000001312 25 6 -0.000000817 -0.000000315 0.000004379 26 6 0.000000319 0.000000008 -0.000001505 27 6 -0.000000146 0.000002218 -0.000000020 28 6 -0.000000584 0.000000860 -0.000000966 29 6 0.000000136 0.000003425 0.000000220 30 6 -0.000000289 0.000002819 -0.000000055 31 6 0.000000962 0.000004017 -0.000000843 32 1 0.000000520 -0.000001987 -0.000002028 33 1 -0.000000112 -0.000001671 0.000001337 34 1 -0.000000078 -0.000003001 0.000000992 35 1 0.000000294 0.000002224 -0.000002503 36 1 0.000000457 0.000001204 -0.000003332 37 1 0.000000999 0.000000629 -0.000004544 38 1 -0.000000263 0.000001467 0.000001863 39 1 -0.000000216 0.000002579 0.000000487 40 1 0.000000697 -0.000002911 -0.000000898 41 1 -0.000000341 0.000002770 0.000000379 42 1 -0.000000618 -0.000004065 0.000003189 43 1 0.000000599 -0.000003282 -0.000001595 44 1 -0.000001575 0.000000610 0.000006259 45 1 0.000000374 -0.000001666 -0.000001115 46 1 -0.000000218 0.000002858 -0.000000618 47 1 0.000000219 0.000000398 -0.000000709 48 1 -0.000000310 0.000004881 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006259 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000886 RMS 0.000000226 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.81D-10 DEPred=-1.74D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.28D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00104 0.00282 0.00355 0.00444 0.00655 Eigenvalues --- 0.00837 0.01008 0.01347 0.01372 0.01602 Eigenvalues --- 0.01771 0.01857 0.01916 0.02110 0.02120 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02227 Eigenvalues --- 0.02235 0.02241 0.02256 0.02260 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02331 0.02407 Eigenvalues --- 0.02486 0.02515 0.02537 0.03246 0.04014 Eigenvalues --- 0.04346 0.04942 0.05168 0.05251 0.05564 Eigenvalues --- 0.05676 0.05746 0.05970 0.06257 0.06333 Eigenvalues --- 0.07438 0.08181 0.08293 0.09263 0.12641 Eigenvalues --- 0.15093 0.15459 0.15948 0.15974 0.15988 Eigenvalues --- 0.15998 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16046 0.16087 0.16604 0.17102 Eigenvalues --- 0.18097 0.19250 0.20219 0.21811 0.22205 Eigenvalues --- 0.22747 0.22825 0.23168 0.23968 0.24003 Eigenvalues --- 0.24350 0.24558 0.24826 0.24964 0.25070 Eigenvalues --- 0.25103 0.25671 0.25863 0.26354 0.27737 Eigenvalues --- 0.28455 0.29256 0.29428 0.30163 0.31257 Eigenvalues --- 0.32342 0.33203 0.33552 0.34641 0.34952 Eigenvalues --- 0.34979 0.35013 0.35322 0.35385 0.35889 Eigenvalues --- 0.35933 0.35962 0.36017 0.36024 0.36065 Eigenvalues --- 0.36156 0.36235 0.36398 0.36528 0.36585 Eigenvalues --- 0.37475 0.41287 0.41944 0.42219 0.42923 Eigenvalues --- 0.43533 0.45073 0.45915 0.46268 0.47022 Eigenvalues --- 0.47137 0.47314 0.47954 0.48090 0.48200 Eigenvalues --- 0.48522 0.49654 0.50067 0.51252 0.52775 Eigenvalues --- 0.53419 0.53827 0.55703 0.57465 0.61661 Eigenvalues --- 0.65498 0.66291 1.28853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.99164862D-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= 1.03846584D-03 Quartic linear search produced a step of 0.08026. Iteration 1 RMS(Cart)= 0.00005887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88376 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77129 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61402 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93896 -0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88403 -0.00000 -0.00000 -0.00000 -0.00000 1.88402 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0.00000 1.92423 A58 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 -0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 -0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 -0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 -0.00000 -0.00000 -0.00000 2.00371 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 -0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 -0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 -0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 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0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 -0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.855048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564545 2.599839 2 9 0 -3.557528 -0.954966 1.730051 3 9 0 -6.923270 -0.957159 -1.512530 4 8 0 -0.782777 0.322855 -1.210365 5 7 0 -2.190325 1.985948 0.815429 6 7 0 1.565144 -1.041402 0.233789 7 7 0 -1.982480 2.729215 -0.292452 8 7 0 -3.806112 3.454683 0.810864 9 7 0 8.666815 0.761315 -1.745564 10 6 0 -1.503947 -0.181633 -0.113376 11 6 0 -0.863042 -1.543059 0.272754 12 6 0 -1.380807 0.813994 1.059579 13 6 0 -2.968586 -0.394112 -0.487057 14 6 0 -0.774471 -2.470781 -0.935639 15 6 0 0.493392 -1.361056 0.887092 16 6 0 -3.929601 -0.772991 0.443063 17 6 0 -3.407200 -0.213500 -1.795961 18 6 0 2.658293 -0.932635 1.062046 19 6 0 -5.260552 -0.968901 0.133967 20 6 0 -4.733952 -0.399590 -2.159421 21 6 0 -3.286122 2.421680 1.449421 22 6 0 2.398956 -1.179835 2.382892 23 6 0 -5.637161 -0.774496 -1.182782 24 6 0 3.955675 -0.572922 0.480644 25 6 0 -2.976503 3.597020 -0.247287 26 6 0 5.120959 -0.528992 1.253721 27 6 0 4.036789 -0.265104 -0.881370 28 6 0 6.332988 -0.185505 0.687572 29 6 0 5.244123 0.079005 -1.459207 30 6 0 6.400932 0.120988 -0.675754 31 6 0 7.650921 0.474410 -1.265742 32 1 0 -1.516422 -1.984722 1.025779 33 1 0 -0.338455 1.115724 1.145009 34 1 0 -1.705067 0.377079 1.998853 35 1 0 -0.101371 -2.047749 -1.676943 36 1 0 -1.756107 -2.607099 -1.386244 37 1 0 -0.393861 -3.444475 -0.632687 38 1 0 -1.026629 1.259013 -1.300802 39 1 0 -2.679424 0.074248 -2.539687 40 1 0 -5.971774 -1.258461 0.891800 41 1 0 -5.066934 -0.258605 -3.176655 42 1 0 -3.653578 1.968060 2.354618 43 1 0 3.073662 -1.158541 3.221164 44 1 0 -3.098493 4.356339 -1.001349 45 1 0 5.086116 -0.769420 2.306688 46 1 0 3.136965 -0.299167 -1.476914 47 1 0 7.227876 -0.155233 1.291835 48 1 0 5.297902 0.315899 -2.511899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518743 4.240060 6.279761 0.000000 5 N 4.941242 3.369681 6.040037 2.975048 0.000000 6 N 2.557699 5.337418 8.666596 3.075631 4.858672 7 N 5.852334 4.488261 6.284056 2.841201 1.350202 8 N 7.008610 4.511287 5.880407 4.799403 2.183569 9 N 9.328524 12.824198 15.686243 9.474886 11.222116 10 C 3.786702 2.865914 5.650499 1.406406 2.456053 11 C 2.829639 3.119266 6.344831 2.384894 3.809208 12 C 3.543426 2.883898 6.361732 2.398229 1.445131 13 C 4.970083 2.361562 4.124094 2.411426 2.822560 14 C 3.954067 4.141135 6.358583 2.807123 4.993326 15 C 1.743285 4.157576 7.805652 2.977161 4.290677 16 C 5.210129 1.351995 3.580547 3.719839 3.282603 17 C 6.196995 3.606262 3.605012 2.741933 3.624598 18 C 2.533484 6.251652 9.921461 4.310576 5.664630 19 C 6.520862 2.334089 2.340026 4.850395 4.315300 20 C 7.351500 4.101269 2.349992 4.127278 4.583728 21 C 5.785898 3.399141 5.780879 4.212632 1.338873 22 C 1.710329 5.996371 10.105830 5.029214 5.791426 23 C 7.462257 3.583579 1.340215 4.976945 4.847017 24 C 3.971426 7.625955 11.066699 5.110269 6.665824 25 C 6.972063 4.996802 6.157789 4.057106 2.083985 26 C 4.692450 8.701981 12.365231 6.453794 7.744152 27 C 4.963109 8.060339 11.000009 4.866430 6.835444 28 C 6.063483 9.975025 13.459728 7.382053 8.796500 29 C 6.277299 9.418573 12.211550 6.036962 8.005087 30 C 6.748449 10.301286 13.393915 7.206402 8.916916 31 C 8.171241 11.689620 14.646411 8.435241 10.171831 32 H 2.788486 2.392176 6.060768 3.295980 4.032941 33 H 3.236943 3.872010 7.397239 2.524648 2.072519 34 H 3.184642 2.297436 6.429592 3.339556 2.055342 35 H 4.386738 4.974615 6.910480 2.510333 5.181347 36 H 4.820738 3.960550 5.425664 3.092400 5.111946 37 H 3.909488 4.667866 7.042304 3.831154 5.900323 38 H 5.131467 4.526943 6.302906 0.971615 2.522112 39 H 6.390483 4.478952 4.486545 2.329415 3.892379 40 H 6.938886 2.573589 2.603254 5.817675 4.983109 41 H 8.298854 5.180636 2.589069 4.749568 5.408293 42 H 5.648127 2.990551 5.848301 4.863877 2.123802 43 H 2.442525 6.799819 11.062869 6.058473 6.586724 44 H 7.925305 5.990094 6.566848 4.655666 3.121571 45 H 4.421452 8.664844 12.603453 6.928682 7.922279 46 H 4.892316 7.451907 10.081793 3.977730 6.233506 47 H 6.760435 10.823888 14.448616 8.405958 9.670270 48 H 7.097883 9.900903 12.327874 6.218416 8.362638 6 7 8 9 10 6 N 0.000000 7 N 5.203856 0.000000 8 N 7.028384 2.251498 0.000000 9 N 7.589556 10.926648 13.013971 0.000000 10 C 3.206095 2.955351 4.401928 10.343963 0.000000 11 C 2.479771 4.452520 5.824830 10.010091 1.553492 12 C 3.578135 2.420346 3.594051 10.431985 1.543457 13 C 4.636087 3.281075 4.147201 11.760161 1.526418 14 C 2.980685 5.377075 6.881296 10.012008 2.539380 15 C 1.295235 4.924590 6.456229 8.845347 2.526131 16 C 5.505275 4.074029 4.245440 12.876873 2.557954 17 C 5.434106 3.598602 4.517769 12.113408 2.540567 18 C 1.375797 6.064700 7.816660 6.845033 4.389745 19 C 6.826810 4.960207 4.705495 14.159725 3.846174 20 C 6.768898 4.565698 4.953676 13.457323 3.829718 21 C 6.083213 2.197313 1.321075 12.483487 3.520756 22 C 2.309340 6.452529 7.902714 7.752307 4.739242 23 C 7.345141 5.140561 5.021287 14.397192 4.310287 24 C 2.448479 6.838383 8.750770 5.378757 5.505764 25 C 6.509450 1.320305 1.352107 12.076957 4.057656 26 C 3.734521 7.966518 9.785621 4.820135 6.773403 27 C 2.820505 6.748657 8.843730 4.820530 5.594330 28 C 4.865267 8.865836 10.773463 3.501909 7.877759 29 C 4.201956 7.785161 9.922459 3.501766 6.885902 30 C 5.056013 8.788138 10.840078 2.586260 7.930634 31 C 6.448486 9.941522 12.019065 1.159561 9.250403 32 H 3.318607 4.916925 5.905590 10.905016 2.132830 33 H 3.017814 2.715229 4.196073 9.464454 2.150590 34 H 3.977664 3.295389 3.911184 11.033776 2.194110 35 H 2.727801 5.317403 7.084564 9.207423 2.809689 36 H 4.013306 5.451961 6.765723 10.959591 2.750758 37 H 3.219198 6.383880 7.831071 10.051020 3.485415 38 H 3.790008 2.022848 4.123787 9.716397 1.926985 39 H 5.191647 3.547485 4.891111 11.394728 2.708174 40 H 7.568700 5.763548 5.187521 15.010778 4.704404 41 H 7.498557 5.172964 5.592718 13.845726 4.699413 42 H 6.386692 3.221631 2.148602 13.040698 3.915749 43 H 3.348696 7.281808 8.626857 7.722538 5.747000 44 H 7.239522 2.096557 2.144254 12.324793 4.891243 45 H 4.094891 8.304278 9.957522 5.620080 7.044937 46 H 2.438860 6.064880 8.217763 5.637024 4.838503 47 H 5.828490 9.780628 11.619454 3.483733 8.844210 48 H 4.828515 7.984611 10.187040 3.483567 7.229495 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516089 2.524410 0.000000 14 C 1.526017 3.890795 3.054164 0.000000 15 C 1.500150 2.876320 3.848188 2.482200 0.000000 16 C 3.166353 3.065121 1.390044 3.839030 4.483955 17 C 3.538368 3.649126 1.392204 3.573056 4.871373 18 C 3.659973 4.400573 5.861014 4.259168 2.213809 19 C 4.437005 4.368969 2.443187 4.850218 5.816258 20 C 4.712424 4.803991 2.431738 4.633030 6.126238 21 C 4.793227 2.523264 3.432123 5.994421 5.376806 22 C 3.901954 4.473603 6.137139 4.769678 2.429287 23 C 5.049899 5.066363 2.783885 5.155988 6.497085 24 C 4.919799 5.544073 6.993840 5.289802 3.574039 25 C 5.581897 3.464012 3.998336 6.491608 6.157069 26 C 6.148081 6.641857 8.275822 6.581789 4.716049 27 C 5.193603 5.855090 7.017649 5.293031 4.109042 28 C 7.334704 7.787170 9.377768 7.640241 5.960085 29 C 6.551965 7.125601 8.283568 6.557363 5.490751 30 C 7.512259 8.002943 9.385563 7.633558 6.287922 31 C 8.883959 9.332446 10.683380 8.931425 7.696353 32 H 1.090421 2.802204 2.632013 2.152651 2.108921 33 H 2.846954 1.088502 3.443956 4.169199 2.625439 34 H 2.715760 1.085484 2.893262 4.193752 3.015020 35 H 2.153177 4.161140 3.517281 1.086992 2.720214 36 H 2.163798 4.222177 2.678797 1.088686 3.432336 37 H 2.157623 4.687471 3.994387 1.088451 2.727193 38 H 3.217832 2.427937 2.676975 3.756100 3.736590 39 H 3.718165 3.897223 2.125151 3.560756 4.885660 40 H 5.153965 5.039861 3.415770 5.641029 6.465982 41 H 5.587571 5.716965 3.413996 5.323637 6.974716 42 H 4.944614 2.859105 3.758216 6.230438 5.516703 43 H 4.933418 5.329694 7.130499 5.814561 3.485212 44 H 6.436108 4.443656 4.779975 7.212140 7.011167 45 H 6.334658 6.773742 8.533703 6.910413 4.843388 46 H 4.539676 5.299357 6.185999 4.506464 3.701974 47 H 8.272095 8.666185 10.353229 8.623281 6.853547 48 H 7.011936 7.590040 8.540429 6.864685 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618835 6.743557 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410681 4.182265 6.836488 4.138217 4.804115 22 C 6.631673 7.218591 1.368574 7.985626 8.492336 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887903 7.715183 1.466500 9.231241 9.083480 25 C 4.525702 4.135693 7.347316 5.119558 4.766317 26 C 9.090068 9.062538 2.502876 10.450987 10.430032 27 C 8.091689 7.500141 2.474412 9.379061 8.864390 28 C 10.282298 10.051865 3.768530 11.633157 11.429277 29 C 9.407537 8.662815 3.750554 10.676353 10.014058 30 C 10.429327 9.877560 4.258804 11.740260 11.245351 31 C 11.772193 11.092178 5.685483 13.067076 12.447797 32 H 2.762478 3.830729 4.305398 3.980669 4.796941 33 H 4.117803 4.453463 3.630861 5.440120 5.704019 34 H 2.948168 4.200792 4.651007 4.234494 5.202750 35 H 4.557936 3.782478 4.044909 5.573191 4.940650 36 H 3.381478 2.936545 5.318354 4.156425 3.786616 37 H 4.560211 4.568656 4.300826 5.513701 5.517122 38 H 3.949348 2.842638 4.895408 4.994823 4.151197 39 H 3.343285 1.079623 6.517478 3.859897 2.142478 40 H 2.146513 3.859150 8.637893 1.078885 3.402912 41 H 3.828901 2.159414 8.837423 3.391493 1.079592 42 H 3.353147 4.695446 7.065726 4.017387 5.210521 43 H 7.544017 8.250226 2.210284 8.889650 9.512389 44 H 5.393245 4.648671 8.085260 5.858466 5.160884 45 H 9.206317 9.448661 2.733148 10.574216 10.794288 46 H 7.338063 6.552498 2.660212 8.576816 7.901091 47 H 11.206754 11.074418 4.640932 12.568355 12.452158 48 H 9.750092 8.750522 4.615134 10.960487 10.063512 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761451 8.800995 0.000000 24 C 7.896189 2.531850 9.738075 0.000000 25 C 2.087128 7.657137 5.202346 8.122400 0.000000 26 C 8.912002 3.017933 11.033311 1.399095 9.211182 27 C 8.141033 3.764921 9.692039 1.398718 8.031458 28 C 9.995254 4.397659 12.129699 2.417546 10.091981 29 C 9.312000 4.943822 10.918206 2.418291 9.023518 30 C 10.180794 5.202236 12.081996 2.792498 10.010128 31 C 11.436035 6.605467 13.346901 4.219196 11.123402 32 H 4.767357 4.221349 4.829377 5.677517 5.908331 33 H 3.238353 3.780921 6.088335 4.661808 3.880027 34 H 2.642349 4.406185 5.187513 5.937294 4.126708 35 H 6.316059 4.846356 5.701784 4.825963 6.494130 36 H 5.972485 5.788611 4.296791 6.344100 6.424771 37 H 6.863828 4.692775 5.909618 5.329520 7.510075 38 H 3.744440 5.590368 5.040445 5.599365 3.221518 39 H 4.668138 7.182928 3.362999 7.318864 4.213464 40 H 4.589892 8.502862 2.156404 9.959581 5.817634 41 H 5.635229 9.353969 2.137015 9.740745 5.274178 42 H 1.077115 6.822259 4.895857 8.238271 3.143541 43 H 7.510254 1.076282 9.768350 2.937916 8.440972 44 H 3.128000 8.504367 5.727409 8.732423 1.077059 45 H 9.000689 2.719389 11.276750 2.156606 9.518109 46 H 7.564556 4.027199 8.791913 2.139453 7.353009 47 H 10.826333 5.055559 13.115502 3.397028 10.980786 48 H 9.685652 5.882184 11.069377 3.398071 9.184770 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382015 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798966 6.118207 8.060075 7.492603 8.367420 33 H 5.702816 5.015541 6.812532 6.246752 7.051525 34 H 6.926096 6.455771 8.163717 7.767771 8.539690 35 H 6.178037 4.575492 7.103510 5.757152 6.927174 36 H 7.653887 6.268770 8.694728 7.498247 8.630443 37 H 6.517040 5.459020 7.590419 6.699620 7.673564 38 H 6.893141 5.304438 7.759139 6.382778 7.540189 39 H 8.694816 6.926232 9.576338 7.996878 9.269806 40 H 11.122582 10.212845 12.353142 11.537435 12.547667 41 H 11.112808 9.388618 12.037268 10.458562 11.743532 42 H 9.189110 8.637151 10.351250 9.863209 10.662457 43 H 2.908365 4.307740 4.241355 5.305497 5.281466 44 H 9.824011 8.502022 10.603473 9.386399 10.405926 45 H 1.080629 3.393985 2.125367 3.863516 3.378835 46 H 3.383108 1.079591 3.861668 2.140898 3.387015 47 H 2.140152 3.862374 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369775 3.318823 0.000000 34 H 9.909670 2.561360 1.772646 0.000000 35 H 8.162623 3.051401 4.245843 4.686481 0.000000 36 H 9.899617 2.502531 4.719787 4.512960 1.770743 37 H 8.970894 2.478211 4.894761 4.821674 1.768294 38 H 8.713020 4.021777 2.544819 3.482213 3.454310 39 H 10.416290 4.278374 4.487961 4.651820 3.448704 40 H 13.900923 4.516145 6.118427 4.701633 6.456241 41 H 12.881489 5.765941 6.551647 6.204203 5.486984 42 H 11.963683 4.685908 3.630382 2.540568 6.708084 43 H 6.614390 5.154722 4.596221 5.166084 5.904488 44 H 11.431937 6.842606 4.767206 5.174685 7.102923 45 H 4.570295 6.834559 5.859116 6.894156 6.664343 46 H 4.584629 5.546042 4.577657 5.998628 3.685698 47 H 2.667699 8.937593 7.673738 8.976675 8.130998 48 H 2.667346 8.015176 6.766182 8.330198 5.952826 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935259 4.792658 0.000000 39 H 3.061465 4.608889 2.381226 0.000000 40 H 4.977967 6.181896 5.966542 4.938703 0.000000 41 H 4.436504 6.201544 4.705959 2.493336 4.286114 42 H 6.206975 6.988940 4.556940 5.337577 4.233711 43 H 6.830315 5.665808 6.565450 8.234390 9.341083 44 H 7.102086 8.264602 3.738412 4.569290 6.585266 45 H 7.989420 6.769490 7.382018 9.192538 11.158764 46 H 5.410815 4.803375 4.449097 5.924467 9.460453 47 H 9.689980 8.521372 8.766911 10.624868 13.251713 48 H 7.718165 7.075876 6.508143 7.981034 11.877263 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392848 7.468755 0.000000 44 H 5.468494 4.156262 9.291879 0.000000 45 H 11.550429 9.158512 2.244472 10.208053 0.000000 46 H 8.378229 8.119879 4.776450 7.796207 4.282053 47 H 13.082066 11.137501 4.688969 11.499865 2.448323 48 H 10.402009 10.321900 6.323704 9.439617 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900692 0.0620353 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191570175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793406864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000003421 -0.000002119 2 9 0.000000403 -0.000003403 -0.000000682 3 9 0.000000180 0.000000018 -0.000000549 4 8 -0.000000194 0.000001697 0.000000155 5 7 -0.000000774 -0.000002170 0.000002760 6 7 0.000000162 -0.000000272 -0.000001057 7 7 -0.000000266 0.000000055 0.000003773 8 7 -0.000000997 -0.000002721 0.000004866 9 7 -0.000000582 0.000004695 0.000000337 10 6 -0.000000018 -0.000000426 0.000000258 11 6 0.000000408 -0.000000504 -0.000001653 12 6 -0.000000285 -0.000001647 0.000001473 13 6 -0.000000192 -0.000000206 -0.000000065 14 6 0.000000531 0.000000716 -0.000003253 15 6 0.000000795 -0.000000409 -0.000002010 16 6 0.000000239 -0.000001801 -0.000000700 17 6 -0.000000247 0.000001390 -0.000000073 18 6 0.000000006 -0.000000667 -0.000001281 19 6 0.000000287 -0.000001659 -0.000000656 20 6 0.000000022 0.000001381 0.000000082 21 6 -0.000000200 -0.000002508 0.000004177 22 6 0.000000848 -0.000002483 -0.000001412 23 6 0.000000029 -0.000000006 -0.000000562 24 6 0.000000394 0.000000495 -0.000000933 25 6 -0.000001244 -0.000000536 0.000005434 26 6 0.000000627 -0.000000135 -0.000001072 27 6 -0.000000036 0.000002512 -0.000001241 28 6 -0.000000274 0.000000746 -0.000000374 29 6 -0.000000196 0.000003332 0.000000227 30 6 -0.000000043 0.000002791 -0.000000770 31 6 -0.000000326 0.000004072 0.000000334 32 1 0.000000483 -0.000001931 -0.000002263 33 1 -0.000000337 -0.000001517 0.000001599 34 1 0.000000012 -0.000003191 0.000000602 35 1 0.000000402 0.000002250 -0.000002639 36 1 0.000000751 0.000001304 -0.000003087 37 1 0.000000917 0.000000780 -0.000004527 38 1 -0.000000504 0.000001339 0.000001972 39 1 -0.000000189 0.000002643 0.000000630 40 1 0.000000497 -0.000002920 -0.000000909 41 1 -0.000000391 0.000002763 0.000000208 42 1 -0.000000543 -0.000004061 0.000003065 43 1 0.000000725 -0.000003331 -0.000001753 44 1 -0.000001347 0.000000395 0.000006167 45 1 0.000000364 -0.000001623 -0.000001271 46 1 -0.000000012 0.000002887 -0.000000491 47 1 0.000000193 0.000000362 -0.000000665 48 1 -0.000000404 0.000004927 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000119 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= -7.09D-11 DEPred=-5.86D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.71D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00098 0.00262 0.00362 0.00429 0.00646 Eigenvalues --- 0.00811 0.01004 0.01378 0.01391 0.01603 Eigenvalues --- 0.01752 0.01857 0.01924 0.02110 0.02120 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02227 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02297 0.02315 0.02321 0.02332 0.02408 Eigenvalues --- 0.02491 0.02509 0.02537 0.03244 0.04003 Eigenvalues --- 0.04453 0.04936 0.05166 0.05321 0.05559 Eigenvalues --- 0.05674 0.05749 0.05989 0.06299 0.06348 Eigenvalues --- 0.07481 0.08202 0.08345 0.09237 0.12731 Eigenvalues --- 0.15133 0.15409 0.15816 0.15975 0.15987 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16021 0.16052 0.16108 0.16639 0.17071 Eigenvalues --- 0.17990 0.19247 0.20440 0.21864 0.22184 Eigenvalues --- 0.22698 0.22845 0.23133 0.23932 0.24032 Eigenvalues --- 0.24320 0.24603 0.24829 0.24983 0.25079 Eigenvalues --- 0.25099 0.25694 0.25991 0.26405 0.27569 Eigenvalues --- 0.28321 0.29115 0.29339 0.30233 0.30877 Eigenvalues --- 0.32183 0.33235 0.33620 0.34661 0.34956 Eigenvalues --- 0.34981 0.35016 0.35290 0.35378 0.35843 Eigenvalues --- 0.35934 0.35945 0.35977 0.36025 0.36069 Eigenvalues --- 0.36157 0.36273 0.36399 0.36483 0.36607 Eigenvalues --- 0.37830 0.41355 0.41903 0.42258 0.42918 Eigenvalues --- 0.43532 0.45110 0.45577 0.46249 0.46898 Eigenvalues --- 0.47188 0.47365 0.47954 0.48098 0.48198 Eigenvalues --- 0.48507 0.49659 0.50826 0.51104 0.52623 Eigenvalues --- 0.53448 0.53908 0.55741 0.57459 0.61162 Eigenvalues --- 0.65299 0.66646 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.39017708D-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: 0.52937 0.47063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 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2.10900 A73 2.07360 0.00000 -0.00000 0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 0.00000 2.10058 A75 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 -0.00000 0.00000 2.09295 A78 2.08993 0.00000 -0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A82 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 -0.00000 -0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13791 -0.00000 -0.00000 -0.00000 -0.00001 3.13790 D5 -2.88942 0.00000 -0.00001 0.00001 0.00000 -2.88942 D6 -0.81246 -0.00000 -0.00001 0.00001 0.00000 -0.81246 D7 1.30999 0.00000 -0.00001 0.00001 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00001 -0.00001 -0.00000 -1.01147 D11 1.06428 -0.00000 0.00001 -0.00001 -0.00000 1.06428 D12 3.13144 -0.00000 0.00001 -0.00001 0.00000 3.13144 D13 1.97090 0.00000 0.00001 -0.00001 0.00000 1.97091 D14 -2.23654 0.00000 0.00002 -0.00001 0.00000 -2.23654 D15 -0.16938 0.00000 0.00002 -0.00001 0.00000 -0.16937 D16 -0.02085 0.00000 0.00000 0.00000 0.00001 -0.02085 D17 3.12719 0.00000 -0.00000 0.00000 0.00000 3.12719 D18 -3.01606 0.00000 -0.00000 0.00001 0.00000 -3.01606 D19 0.13198 -0.00000 -0.00001 0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13131 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01708 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 0.00000 0.00000 -0.00000 0.00000 -3.13131 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92516 0.00000 0.00001 -0.00000 0.00001 -0.92515 D31 1.22958 0.00000 0.00001 -0.00000 0.00001 1.22959 D32 -3.00419 0.00000 0.00001 -0.00000 0.00001 -3.00418 D33 -2.98631 0.00000 0.00001 -0.00000 0.00001 -2.98631 D34 -0.83157 0.00000 0.00001 0.00000 0.00001 -0.83156 D35 1.21784 0.00000 0.00001 -0.00000 0.00001 1.21785 D36 1.16970 0.00000 0.00001 -0.00000 0.00001 1.16971 D37 -2.95874 0.00000 0.00001 -0.00000 0.00001 -2.95874 D38 -0.90933 0.00000 0.00001 -0.00000 0.00001 -0.90932 D39 1.28799 -0.00000 0.00000 -0.00001 -0.00000 1.28799 D40 -0.79417 -0.00000 0.00000 -0.00000 -0.00000 -0.79417 D41 -2.89830 -0.00000 0.00000 -0.00001 -0.00001 -2.89831 D42 -2.94952 -0.00000 0.00000 -0.00001 -0.00000 -2.94952 D43 1.25150 0.00000 0.00000 -0.00001 -0.00000 1.25150 D44 -0.85263 -0.00000 0.00000 -0.00001 -0.00000 -0.85263 D45 -0.83356 -0.00000 0.00000 -0.00001 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26333 -0.00000 0.00000 -0.00001 -0.00000 1.26333 D48 -3.03996 0.00000 0.00000 -0.00001 -0.00000 -3.03996 D49 0.10134 0.00000 0.00001 -0.00001 -0.00000 0.10134 D50 1.18383 -0.00000 0.00000 -0.00001 -0.00000 1.18383 D51 -1.95805 -0.00000 0.00001 -0.00001 -0.00000 -1.95805 D52 -0.93765 -0.00000 0.00001 -0.00001 -0.00000 -0.93765 D53 2.20365 0.00000 0.00001 -0.00001 -0.00000 2.20365 D54 1.12647 -0.00000 0.00000 -0.00001 -0.00000 1.12647 D55 -0.97292 -0.00000 0.00000 -0.00001 -0.00000 -0.97292 D56 -3.06699 -0.00000 0.00000 -0.00001 -0.00000 -3.06700 D57 -1.04226 -0.00000 0.00000 -0.00001 -0.00000 -1.04227 D58 3.14153 -0.00000 0.00000 -0.00001 -0.00000 3.14153 D59 1.04746 -0.00000 0.00000 -0.00001 -0.00000 1.04745 D60 -3.11331 -0.00000 0.00000 -0.00001 -0.00000 -3.11331 D61 1.07049 -0.00000 0.00000 -0.00001 -0.00000 1.07049 D62 -1.02359 -0.00000 0.00000 -0.00001 -0.00000 -1.02359 D63 1.84486 0.00000 0.00002 -0.00001 0.00001 1.84487 D64 -1.29067 -0.00000 0.00001 -0.00001 0.00000 -1.29067 D65 -2.27492 0.00000 0.00002 -0.00001 0.00001 -2.27491 D66 0.87273 -0.00000 0.00001 -0.00001 0.00000 0.87274 D67 -0.18634 0.00000 0.00002 -0.00001 0.00001 -0.18634 D68 2.96131 -0.00000 0.00001 -0.00001 0.00000 2.96131 D69 0.00563 -0.00000 -0.00000 -0.00000 -0.00000 0.00563 D70 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D71 -3.13569 -0.00000 -0.00000 0.00000 -0.00000 -3.13569 D72 -0.00256 -0.00000 -0.00000 0.00000 -0.00000 -0.00256 D73 -3.14054 -0.00000 -0.00000 0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13432 -0.00000 -0.00000 0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 -0.00000 0.00000 3.13577 D78 -0.00299 0.00000 0.00000 -0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13585 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D87 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.06977 0.00000 0.00003 0.00001 0.00004 -3.06974 D90 0.07152 0.00000 0.00003 0.00001 0.00004 0.07156 D91 0.07384 0.00000 0.00003 0.00001 0.00004 0.07388 D92 -3.06805 0.00000 0.00003 0.00001 0.00004 -3.06801 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 0.00000 -0.00000 0.00000 0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.14056 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.306687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564556 2.599840 2 9 0 -3.557521 -0.954959 1.730058 3 9 0 -6.923278 -0.957161 -1.512508 4 8 0 -0.782780 0.322840 -1.210377 5 7 0 -2.190311 1.985951 0.815410 6 7 0 1.565142 -1.041406 0.233792 7 7 0 -1.982464 2.729211 -0.292476 8 7 0 -3.806091 3.454694 0.810837 9 7 0 8.666804 0.761347 -1.745553 10 6 0 -1.503947 -0.181639 -0.113381 11 6 0 -0.863044 -1.543065 0.272755 12 6 0 -1.380800 0.813995 1.059567 13 6 0 -2.968588 -0.394118 -0.487055 14 6 0 -0.774472 -2.470791 -0.935635 15 6 0 0.493390 -1.361060 0.887094 16 6 0 -3.929600 -0.772989 0.443071 17 6 0 -3.407207 -0.213512 -1.795958 18 6 0 2.658290 -0.932641 1.062050 19 6 0 -5.260552 -0.968898 0.133981 20 6 0 -4.733962 -0.399601 -2.159412 21 6 0 -3.286104 2.421695 1.449403 22 6 0 2.398954 -1.179845 2.382895 23 6 0 -5.637167 -0.774499 -1.182767 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976482 3.597020 -0.247315 26 6 0 5.120963 -0.529038 1.253717 27 6 0 4.036775 -0.265054 -0.881354 28 6 0 6.332991 -0.185542 0.687570 29 6 0 5.244108 0.079065 -1.459189 30 6 0 6.400925 0.121004 -0.675745 31 6 0 7.650912 0.474437 -1.265731 32 1 0 -1.516425 -1.984725 1.025781 33 1 0 -0.338446 1.115720 1.144993 34 1 0 -1.705061 0.377087 1.998844 35 1 0 -0.101374 -2.047761 -1.676941 36 1 0 -1.756108 -2.607113 -1.386238 37 1 0 -0.393860 -3.444483 -0.632680 38 1 0 -1.026631 1.258998 -1.300818 39 1 0 -2.679433 0.074231 -2.539689 40 1 0 -5.971772 -1.258451 0.891820 41 1 0 -5.066948 -0.258621 -3.176645 42 1 0 -3.653561 1.968084 2.354603 43 1 0 3.073660 -1.158549 3.221167 44 1 0 -3.098471 4.356334 -1.001383 45 1 0 5.086127 -0.769510 2.306674 46 1 0 3.136945 -0.299083 -1.476891 47 1 0 7.227885 -0.155305 1.291825 48 1 0 5.297880 0.316001 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240061 6.279761 0.000000 5 N 4.941249 3.369688 6.040040 2.975045 0.000000 6 N 2.557699 5.337411 8.666598 3.075634 4.858662 7 N 5.852342 4.488269 6.284064 2.841198 1.350202 8 N 7.008617 4.511297 5.880413 4.799398 2.183568 9 N 9.328522 12.824184 15.686243 9.474879 11.222082 10 C 3.786707 2.865914 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344831 2.384894 3.809208 12 C 3.543434 2.883899 6.361731 2.398229 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822562 14 C 3.954063 4.141138 6.358590 2.807121 4.993327 15 C 1.743285 4.157570 7.805651 2.977165 4.290673 16 C 5.210125 1.351995 3.580547 3.719840 3.282608 17 C 6.196997 3.606262 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664623 19 C 6.520857 2.334089 2.340026 4.850395 4.315305 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785905 3.399152 5.780884 4.212630 1.338873 22 C 1.710329 5.996363 10.105828 5.029224 5.791428 23 C 7.462254 3.583579 1.340215 4.976945 4.847020 24 C 3.971426 7.625945 11.066700 5.110272 6.665809 25 C 6.972071 4.996812 6.157798 4.057102 2.083985 26 C 4.692450 8.701977 12.365235 6.453808 7.744160 27 C 4.963108 8.060322 11.000006 4.866415 6.835396 28 C 6.063483 9.975019 13.459732 7.382062 8.796499 29 C 6.277298 9.418556 12.211548 6.036946 8.005037 30 C 6.748448 10.301273 13.393916 7.206399 8.916889 31 C 8.171240 11.689607 14.646412 8.435236 10.171799 32 H 2.788485 2.392174 6.060764 3.295981 4.032945 33 H 3.236952 3.872009 7.397240 2.524650 2.072518 34 H 3.184649 2.297433 6.429587 3.339557 2.055341 35 H 4.386737 4.974617 6.910487 2.510328 5.181342 36 H 4.820734 3.960556 5.425673 3.092397 5.111950 37 H 3.909481 4.667870 7.042313 3.831151 5.900324 38 H 5.131478 4.526944 6.302906 0.971615 2.522109 39 H 6.390487 4.478952 4.486545 2.329414 3.892377 40 H 6.938878 2.573588 2.603254 5.817675 4.983115 41 H 8.298855 5.180636 2.589068 4.749569 5.408295 42 H 5.648134 2.990563 5.848304 4.863877 2.123802 43 H 2.442526 6.799811 11.062867 6.058484 6.586725 44 H 7.925313 5.990103 6.566858 4.655661 3.121571 45 H 4.421452 8.664845 12.603459 6.928705 7.922310 46 H 4.892314 7.451884 10.081787 3.977696 6.233433 47 H 6.760436 10.823885 14.448622 8.405974 9.670283 48 H 7.097882 9.900881 12.327870 6.218389 8.362568 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028374 2.251497 0.000000 9 N 7.589554 10.926611 13.013929 0.000000 10 C 3.206093 2.955351 4.401927 10.343953 0.000000 11 C 2.479771 4.452519 5.824831 10.010089 1.553492 12 C 3.578126 2.420346 3.594050 10.431961 1.543457 13 C 4.636087 3.281080 4.147202 11.760155 1.526418 14 C 2.980687 5.377073 6.881297 10.012012 2.539380 15 C 1.295235 4.924587 6.456225 8.845346 2.526131 16 C 5.505273 4.074037 4.245446 12.876865 2.557954 17 C 5.434110 3.598607 4.517767 12.113407 2.540567 18 C 1.375796 6.064693 7.816652 6.845032 4.389745 19 C 6.826809 4.960216 4.705503 14.159719 3.846174 20 C 6.768902 4.565705 4.953677 13.457325 3.829719 21 C 6.083204 2.197313 1.321075 12.483449 3.520757 22 C 2.309340 6.452531 7.902715 7.752306 4.739245 23 C 7.345143 5.140569 5.021291 14.397191 4.310287 24 C 2.448479 6.838367 8.750753 5.378756 5.505761 25 C 6.509440 1.320305 1.352107 12.076915 4.057655 26 C 3.734520 7.966528 9.785630 4.820134 6.773409 27 C 2.820505 6.748603 8.843675 4.820529 5.594313 28 C 4.865265 8.865836 10.773462 3.501909 7.877761 29 C 4.201956 7.785104 9.922399 3.501765 6.885885 30 C 5.056011 8.788108 10.840045 2.586259 7.930626 31 C 6.448484 9.941487 12.019026 1.159561 9.250394 32 H 3.318607 4.916928 5.905595 10.905015 2.132831 33 H 3.017802 2.715228 4.196072 9.464426 2.150590 34 H 3.977657 3.295389 3.911183 11.033755 2.194110 35 H 2.727805 5.317396 7.084559 9.207428 2.809687 36 H 4.013307 5.451964 6.765728 10.959595 2.750759 37 H 3.219199 6.383878 7.831073 10.051026 3.485415 38 H 3.790009 2.022843 4.123780 9.716384 1.926985 39 H 5.191652 3.547485 4.891105 11.394730 2.708174 40 H 7.568697 5.763557 5.187530 15.010770 4.704404 41 H 7.498563 5.172970 5.592717 13.845732 4.699414 42 H 6.386684 3.221632 2.148602 13.040663 3.915750 43 H 3.348696 7.281810 8.626858 7.722536 5.747004 44 H 7.239512 2.096557 2.144254 12.324748 4.891243 45 H 4.094888 8.304312 9.957558 5.620081 7.044951 46 H 2.438862 6.064796 8.217682 5.637023 4.838474 47 H 5.828488 9.780643 11.619470 3.483734 8.844218 48 H 4.828515 7.984529 10.186956 3.483565 7.229471 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516089 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848188 2.482200 0.000000 16 C 3.166353 3.065121 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659972 4.400568 5.861015 4.259168 2.213808 19 C 4.437004 4.368969 2.443186 4.850224 5.816255 20 C 4.712425 4.803991 2.431738 4.633035 6.126239 21 C 4.793229 2.523263 3.432126 5.994424 5.376803 22 C 3.901955 4.473604 6.137140 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919798 5.544061 6.993839 5.289804 3.574039 25 C 5.581897 3.464012 3.998340 6.491607 6.157066 26 C 6.148079 6.641864 8.275828 6.581780 4.716048 27 C 5.193603 5.855053 7.017638 5.293045 4.109041 28 C 7.334702 7.787170 9.377772 7.640235 5.960083 29 C 6.551965 7.125564 8.283558 6.557377 5.490750 30 C 7.512258 8.002923 9.385559 7.633562 6.287921 31 C 8.883957 9.332424 10.683375 8.931430 7.696352 32 H 1.090421 2.802207 2.632011 2.152651 2.108921 33 H 2.846952 1.088502 3.443956 4.169196 2.625434 34 H 2.715761 1.085484 2.893259 4.193754 3.015018 35 H 2.153178 4.161136 3.517283 1.086992 2.720216 36 H 2.163798 4.222179 2.678803 1.088686 3.432336 37 H 2.157623 4.687471 3.994391 1.088451 2.727192 38 H 3.217833 2.427937 2.676976 3.756098 3.736593 39 H 3.718165 3.897222 2.125151 3.560758 4.885663 40 H 5.153964 5.039861 3.415770 5.641035 6.465978 41 H 5.587573 5.716965 3.413996 5.323642 6.974719 42 H 4.944618 2.859106 3.758219 6.230444 5.516701 43 H 4.933419 5.329696 7.130500 5.814560 3.485212 44 H 6.436107 4.443656 4.779979 7.212138 7.011163 45 H 6.334655 6.773766 8.533714 6.910395 4.843385 46 H 4.539677 5.299300 6.185980 4.506491 3.701973 47 H 8.272093 8.666196 10.353237 8.623270 6.853545 48 H 7.011937 7.589990 8.540412 6.864706 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182266 6.836479 4.138224 4.804118 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887899 7.715186 1.466500 9.231238 9.083484 25 C 4.525710 4.135695 7.347308 5.119568 4.766322 26 C 9.090069 9.062547 2.502876 10.450988 10.430040 27 C 8.091677 7.500136 2.474412 9.379052 8.864387 28 C 10.282297 10.051873 3.768529 11.633157 11.429285 29 C 9.407524 8.662810 3.750553 10.676344 10.014056 30 C 10.429320 9.877562 4.258804 11.740255 11.245354 31 C 11.772185 11.092178 5.685482 13.067070 12.447799 32 H 2.762475 3.830727 4.305397 3.980666 4.796938 33 H 4.117803 4.453464 3.630853 5.440120 5.704020 34 H 2.948165 4.200789 4.651001 4.234490 5.202747 35 H 4.557939 3.782482 4.044911 5.573196 4.940656 36 H 3.381486 2.936550 5.318354 4.156434 3.786623 37 H 4.560217 4.568660 4.300823 5.513709 5.517128 38 H 3.949348 2.842639 4.895413 4.994824 4.151197 39 H 3.343285 1.079623 6.517485 3.859897 2.142478 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159414 8.837429 3.391493 1.079592 42 H 3.353153 4.695446 7.065719 4.017393 5.210521 43 H 7.544013 8.250230 2.210284 8.889645 9.512392 44 H 5.393254 4.648673 8.085253 5.858476 5.160889 45 H 9.206322 9.448675 2.733147 10.574220 10.794299 46 H 7.338045 6.552485 2.660212 8.576802 7.901083 47 H 11.206757 11.074430 4.640932 12.568358 12.452169 48 H 9.750076 8.750512 4.615134 10.960474 10.063506 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761456 8.800994 0.000000 24 C 7.896173 2.531850 9.738076 0.000000 25 C 2.087129 7.657138 5.202354 8.122384 0.000000 26 C 8.912009 3.017934 11.033316 1.399095 9.211193 27 C 8.140984 3.764920 9.692035 1.398718 8.031401 28 C 9.995252 4.397659 12.129703 2.417546 10.091981 29 C 9.311947 4.943821 10.918202 2.418290 9.023456 30 C 10.180764 5.202235 12.081996 2.792497 10.010095 31 C 11.436000 6.605465 13.346901 4.219195 11.123363 32 H 4.767364 4.221349 4.829373 5.677517 5.908335 33 H 3.238352 3.780923 6.088336 4.661793 3.880027 34 H 2.642349 4.406186 5.187509 5.937284 4.126708 35 H 6.316057 4.846358 5.701790 4.825966 6.494123 36 H 5.972492 5.788610 4.296800 6.344101 6.424775 37 H 6.863833 4.692770 5.909626 5.329520 7.510075 38 H 3.744435 5.590378 5.040445 5.599366 3.221511 39 H 4.668135 7.182935 3.362999 7.318870 4.213462 40 H 4.589901 8.502855 2.156405 9.959575 5.817645 41 H 5.635230 9.353974 2.137014 9.740752 5.274181 42 H 1.077115 6.822258 4.895859 8.238256 3.143541 43 H 7.510254 1.076282 9.768349 2.937915 8.440974 44 H 3.128000 8.504370 5.727418 8.732406 1.077059 45 H 9.000720 2.719390 11.276757 2.156605 9.518147 46 H 7.564483 4.027197 8.791904 2.139453 7.352923 47 H 10.826345 5.055560 13.115509 3.397028 10.980802 48 H 9.685578 5.882182 11.069370 3.398071 9.184682 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702824 5.015495 6.812532 6.246706 7.051501 34 H 6.926102 6.455740 8.163717 7.767739 8.539673 35 H 6.178032 4.575509 7.103507 5.757168 6.927179 36 H 7.653880 6.268784 8.694723 7.498260 8.630447 37 H 6.517023 5.459042 7.590407 6.699641 7.673568 38 H 6.893158 5.304410 7.759150 6.382750 7.540181 39 H 8.694828 6.926229 9.576349 7.996875 9.269810 40 H 11.122580 10.212835 12.353138 11.537424 12.547660 41 H 11.112820 9.388620 12.037279 10.458564 11.743539 42 H 9.189116 8.637107 10.351248 9.863161 10.662430 43 H 2.908366 4.307738 4.241355 5.305494 5.281464 44 H 9.824023 8.501963 10.603474 9.386333 10.405891 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369748 3.318825 0.000000 34 H 9.909650 2.561365 1.772647 0.000000 35 H 8.162629 3.051401 4.245836 4.686480 0.000000 36 H 9.899621 2.502529 4.719786 4.512963 1.770743 37 H 8.970900 2.478213 4.894757 4.821677 1.768294 38 H 8.713009 4.021778 2.544822 3.482212 3.454305 39 H 10.416293 4.278371 4.487962 4.651817 3.448706 40 H 13.900915 4.516141 6.118426 4.701628 6.456246 41 H 12.881496 5.765937 6.551649 6.204200 5.486990 42 H 11.963650 4.685917 3.630382 2.540569 6.708085 43 H 6.614388 5.154723 4.596223 5.166085 5.904490 44 H 11.431896 6.842609 4.767206 5.174685 7.102915 45 H 4.570295 6.834554 5.859146 6.894178 6.664329 46 H 4.584628 5.546045 4.577586 5.998581 3.685729 47 H 2.667699 8.937590 7.673750 8.976684 8.130990 48 H 2.667345 8.015178 6.766121 8.330155 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935258 4.792656 0.000000 39 H 3.061467 4.608891 2.381225 0.000000 40 H 4.977977 6.181904 5.966543 4.938703 0.000000 41 H 4.436511 6.201551 4.705960 2.493337 4.286114 42 H 6.206985 6.988949 4.556937 5.337574 4.233718 43 H 6.830314 5.665803 6.565460 8.234397 9.341075 44 H 7.102088 8.264600 3.738405 4.569287 6.585278 45 H 7.989404 6.769457 7.382049 9.192555 11.158764 46 H 5.410840 4.803417 4.449043 5.924455 9.460439 47 H 9.689971 8.521350 8.766932 10.624883 13.251713 48 H 7.718186 7.075910 6.508098 7.981025 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392852 7.468754 0.000000 44 H 5.468499 4.156262 9.291882 0.000000 45 H 11.550443 9.158541 2.244476 10.208093 0.000000 46 H 8.378226 8.119814 4.776446 7.796117 4.282053 47 H 13.082080 11.137511 4.688970 11.499884 2.448324 48 H 10.402008 10.321835 6.323701 9.439522 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193596137 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795432886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000669 -0.000003232 -0.000001967 2 9 0.000000395 -0.000003370 -0.000000696 3 9 0.000000192 0.000000021 -0.000000544 4 8 -0.000000205 0.000001424 0.000000407 5 7 -0.000000624 -0.000001853 0.000003008 6 7 0.000000472 0.000000192 -0.000001448 7 7 -0.000000495 -0.000000050 0.000003613 8 7 -0.000000796 -0.000002334 0.000005133 9 7 -0.000000493 0.000004819 0.000000369 10 6 -0.000000023 -0.000000314 0.000000079 11 6 0.000000342 -0.000000574 -0.000001852 12 6 -0.000000134 -0.000001739 0.000001373 13 6 -0.000000012 -0.000000233 0.000000017 14 6 0.000000556 0.000000877 -0.000003164 15 6 0.000000371 -0.000000996 -0.000001768 16 6 0.000000161 -0.000001750 -0.000000679 17 6 -0.000000274 0.000001412 -0.000000096 18 6 0.000000377 -0.000000731 -0.000000865 19 6 0.000000231 -0.000001691 -0.000000749 20 6 0.000000012 0.000001478 0.000000053 21 6 -0.000000742 -0.000002693 0.000003644 22 6 0.000000569 -0.000002492 -0.000001731 23 6 0.000000025 -0.000000080 -0.000000351 24 6 0.000000174 0.000000502 -0.000001009 25 6 -0.000001275 -0.000000731 0.000005473 26 6 0.000000355 -0.000000165 -0.000001052 27 6 -0.000000070 0.000002372 -0.000000783 28 6 -0.000000065 0.000000861 -0.000000433 29 6 -0.000000228 0.000003390 -0.000000093 30 6 -0.000000128 0.000002794 -0.000000486 31 6 -0.000000125 0.000003920 0.000000101 32 1 0.000000571 -0.000001828 -0.000002318 33 1 -0.000000211 -0.000001583 0.000001616 34 1 0.000000022 -0.000003210 0.000000734 35 1 0.000000422 0.000002244 -0.000002622 36 1 0.000000647 0.000001324 -0.000003135 37 1 0.000000930 0.000000739 -0.000004447 38 1 -0.000000483 0.000001447 0.000002001 39 1 -0.000000208 0.000002628 0.000000546 40 1 0.000000482 -0.000002921 -0.000000968 41 1 -0.000000316 0.000002757 0.000000232 42 1 -0.000000460 -0.000004172 0.000003065 43 1 0.000000551 -0.000003364 -0.000001840 44 1 -0.000001339 0.000000383 0.000006221 45 1 0.000000398 -0.000001592 -0.000001343 46 1 -0.000000039 0.000002851 -0.000000539 47 1 0.000000169 0.000000394 -0.000000704 48 1 -0.000000347 0.000004875 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000073 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= 2.55D-11 DEPred=-2.31D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 8.63D-05 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00093 0.00249 0.00346 0.00432 0.00633 Eigenvalues --- 0.00813 0.01001 0.01358 0.01387 0.01603 Eigenvalues --- 0.01754 0.01857 0.01923 0.02111 0.02120 Eigenvalues --- 0.02180 0.02188 0.02200 0.02224 0.02228 Eigenvalues --- 0.02233 0.02242 0.02256 0.02261 0.02284 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02409 Eigenvalues --- 0.02494 0.02513 0.02538 0.03242 0.04020 Eigenvalues --- 0.04485 0.04945 0.05171 0.05310 0.05568 Eigenvalues --- 0.05672 0.05753 0.05978 0.06346 0.06391 Eigenvalues --- 0.07495 0.08218 0.08378 0.09298 0.12753 Eigenvalues --- 0.15173 0.15437 0.15732 0.15975 0.15991 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16025 0.16057 0.16094 0.16657 0.17093 Eigenvalues --- 0.18010 0.19409 0.20280 0.21922 0.22180 Eigenvalues --- 0.22767 0.22851 0.23090 0.23972 0.24023 Eigenvalues --- 0.24341 0.24588 0.24813 0.25006 0.25075 Eigenvalues --- 0.25102 0.25715 0.25974 0.26478 0.27685 Eigenvalues --- 0.28326 0.29260 0.29340 0.30283 0.31205 Eigenvalues --- 0.32299 0.33301 0.33707 0.34681 0.34951 Eigenvalues --- 0.34982 0.35018 0.35250 0.35415 0.35841 Eigenvalues --- 0.35935 0.35943 0.35977 0.36027 0.36075 Eigenvalues --- 0.36160 0.36298 0.36417 0.36521 0.36611 Eigenvalues --- 0.37930 0.41324 0.41954 0.42261 0.42919 Eigenvalues --- 0.43541 0.45104 0.45609 0.46244 0.46977 Eigenvalues --- 0.47243 0.47377 0.48002 0.48138 0.48205 Eigenvalues --- 0.48494 0.49695 0.50829 0.51222 0.52731 Eigenvalues --- 0.53456 0.53831 0.55702 0.57488 0.61184 Eigenvalues --- 0.65263 0.66625 1.28493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.56584738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47781 0.52219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92363 0.00000 -0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.159385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564557 2.599835 2 9 0 -3.557519 -0.954965 1.730057 3 9 0 -6.923282 -0.957157 -1.512502 4 8 0 -0.782784 0.322843 -1.210380 5 7 0 -2.190310 1.985949 0.815414 6 7 0 1.565142 -1.041407 0.233787 7 7 0 -1.982462 2.729213 -0.292470 8 7 0 -3.806090 3.454692 0.810845 9 7 0 8.666808 0.761343 -1.745548 10 6 0 -1.503948 -0.181639 -0.113384 11 6 0 -0.863044 -1.543065 0.272748 12 6 0 -1.380799 0.813992 1.059566 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774472 -2.470788 -0.935645 15 6 0 0.493390 -1.361062 0.887088 16 6 0 -3.929600 -0.772991 0.443072 17 6 0 -3.407212 -0.213507 -1.795957 18 6 0 2.658290 -0.932641 1.062047 19 6 0 -5.260553 -0.968899 0.133984 20 6 0 -4.733967 -0.399596 -2.159409 21 6 0 -3.286103 2.421691 1.449408 22 6 0 2.398952 -1.179846 2.382891 23 6 0 -5.637170 -0.774496 -1.182763 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976481 3.597022 -0.247306 26 6 0 5.120958 -0.529013 1.253723 27 6 0 4.036783 -0.265079 -0.881361 28 6 0 6.332986 -0.185518 0.687578 29 6 0 5.244117 0.079037 -1.459194 30 6 0 6.400927 0.121002 -0.675742 31 6 0 7.650916 0.474434 -1.265727 32 1 0 -1.516425 -1.984728 1.025773 33 1 0 -0.338445 1.115717 1.144991 34 1 0 -1.705058 0.377082 1.998843 35 1 0 -0.101375 -2.047754 -1.676951 36 1 0 -1.756108 -2.607111 -1.386247 37 1 0 -0.393857 -3.444480 -0.632693 38 1 0 -1.026633 1.259003 -1.300816 39 1 0 -2.679439 0.074238 -2.539688 40 1 0 -5.971770 -1.258454 0.891823 41 1 0 -5.066955 -0.258613 -3.176641 42 1 0 -3.653560 1.968077 2.354607 43 1 0 3.073657 -1.158551 3.221165 44 1 0 -3.098469 4.356338 -1.001372 45 1 0 5.086117 -0.769462 2.306685 46 1 0 3.136957 -0.299128 -1.476903 47 1 0 7.227876 -0.155261 1.291839 48 1 0 5.297894 0.315953 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518753 4.240061 6.279761 0.000000 5 N 4.941243 3.369689 6.040041 2.975045 0.000000 6 N 2.557699 5.337411 8.666601 3.075639 4.858662 7 N 5.852337 4.488272 6.284067 2.841197 1.350203 8 N 7.008611 4.511298 5.880412 4.799396 2.183568 9 N 9.328523 12.824185 15.686251 9.474886 11.222085 10 C 3.786705 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543429 2.883899 6.361731 2.398229 1.445131 13 C 4.970080 2.361562 4.124093 2.411426 2.822562 14 C 3.954065 4.141140 6.358593 2.807120 4.993327 15 C 1.743285 4.157568 7.805651 2.977167 4.290672 16 C 5.210120 1.351995 3.580547 3.719840 3.282609 17 C 6.196995 3.606262 3.605012 2.741933 3.624598 18 C 2.533484 6.251641 9.921463 4.310586 5.664620 19 C 6.520852 2.334089 2.340026 4.850395 4.315306 20 C 7.351497 4.101269 2.349992 4.127278 4.583730 21 C 5.785898 3.399152 5.780882 4.212629 1.338873 22 C 1.710329 5.996358 10.105826 5.029226 5.791422 23 C 7.462250 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625943 11.066703 5.110277 6.665808 25 C 6.972065 4.996814 6.157800 4.057100 2.083985 26 C 4.692450 8.701970 12.365234 6.453807 7.744145 27 C 4.963109 8.060326 11.000015 4.866428 6.835412 28 C 6.063482 9.975014 13.459733 7.382063 8.796487 29 C 6.277298 9.418560 12.211557 6.036959 8.005052 30 C 6.748449 10.301273 13.393922 7.206405 8.916890 31 C 8.171240 11.689607 14.646419 8.435243 10.171802 32 H 2.788484 2.392174 6.060763 3.295981 4.032946 33 H 3.236948 3.872010 7.397240 2.524650 2.072518 34 H 3.184642 2.297434 6.429587 3.339557 2.055341 35 H 4.386740 4.974617 6.910488 2.510326 5.181340 36 H 4.820734 3.960558 5.425677 3.092397 5.111951 37 H 3.909484 4.667873 7.042317 3.831150 5.900324 38 H 5.131475 4.526945 6.302908 0.971615 2.522107 39 H 6.390486 4.478951 4.486545 2.329413 3.892376 40 H 6.938872 2.573588 2.603255 5.817675 4.983115 41 H 8.298854 5.180636 2.589068 4.749569 5.408294 42 H 5.648127 2.990562 5.848300 4.863876 2.123803 43 H 2.442526 6.799804 11.062863 6.058486 6.586719 44 H 7.925307 5.990106 6.566862 4.655659 3.121571 45 H 4.421451 8.664834 12.603455 6.928699 7.922283 46 H 4.892315 7.451894 10.081799 3.977719 6.233463 47 H 6.760435 10.823877 14.448621 8.405972 9.670263 48 H 7.097882 9.900889 12.327883 6.218407 8.362593 6 7 8 9 10 6 N 0.000000 7 N 5.203847 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926615 13.013933 0.000000 10 C 3.206095 2.955352 4.401927 10.343957 0.000000 11 C 2.479772 4.452519 5.824830 10.010090 1.553492 12 C 3.578126 2.420345 3.594050 10.431963 1.543457 13 C 4.636089 3.281082 4.147201 11.760160 1.526418 14 C 2.980687 5.377074 6.881297 10.012012 2.539380 15 C 1.295235 4.924586 6.456223 8.845346 2.526131 16 C 5.505274 4.074039 4.245447 12.876868 2.557954 17 C 5.434113 3.598609 4.517766 12.113415 2.540567 18 C 1.375797 6.064691 7.816649 6.845032 4.389746 19 C 6.826810 4.960219 4.705503 14.159723 3.846174 20 C 6.768906 4.565707 4.953675 13.457334 3.829718 21 C 6.083204 2.197313 1.321075 12.483452 3.520756 22 C 2.309340 6.452525 7.902709 7.752306 4.739244 23 C 7.345145 5.140572 5.021290 14.397198 4.310287 24 C 2.448479 6.838366 8.750752 5.378756 5.505763 25 C 6.509441 1.320305 1.352107 12.076920 4.057655 26 C 3.734520 7.966512 9.785613 4.820135 6.773406 27 C 2.820504 6.748621 8.843693 4.820529 5.594322 28 C 4.865266 8.865824 10.773448 3.501910 7.877759 29 C 4.201956 7.785122 9.922417 3.501765 6.885894 30 C 5.056012 8.788110 10.840047 2.586259 7.930630 31 C 6.448485 9.941490 12.019029 1.159561 9.250397 32 H 3.318607 4.916929 5.905595 10.905015 2.132831 33 H 3.017801 2.715227 4.196072 9.464427 2.150590 34 H 3.977656 3.295389 3.911183 11.033754 2.194109 35 H 2.727808 5.317394 7.084557 9.207430 2.809686 36 H 4.013308 5.451966 6.765729 10.959597 2.750760 37 H 3.219196 6.383879 7.831074 10.051022 3.485415 38 H 3.790012 2.022842 4.123778 9.716391 1.926985 39 H 5.191657 3.547486 4.891102 11.394740 2.708173 40 H 7.568697 5.763559 5.187531 15.010773 4.704404 41 H 7.498567 5.172972 5.592715 13.845743 4.699414 42 H 6.386684 3.221632 2.148601 13.040666 3.915750 43 H 3.348696 7.281804 8.626851 7.722536 5.747003 44 H 7.239513 2.096557 2.144254 12.324753 4.891242 45 H 4.094890 8.304284 9.957527 5.620081 7.044943 46 H 2.438861 6.064832 8.217716 5.637022 4.838490 47 H 5.828489 9.780622 11.619446 3.483735 8.844213 48 H 4.828515 7.984559 10.186987 3.483565 7.229483 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839037 4.483951 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368969 2.443186 4.850227 5.816254 20 C 4.712425 4.803991 2.431738 4.633037 6.126240 21 C 4.793229 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473599 6.137138 4.769679 2.429287 23 C 5.049900 5.066362 2.783885 5.155997 6.497084 24 C 4.919799 5.544060 6.993841 5.289805 3.574039 25 C 5.581896 3.464011 3.998340 6.491608 6.157065 26 C 6.148080 6.641852 8.275825 6.581787 4.716049 27 C 5.193603 5.855064 7.017647 5.293040 4.109041 28 C 7.334703 7.787161 9.377771 7.640240 5.960084 29 C 6.551965 7.125575 8.283567 6.557372 5.490750 30 C 7.512259 8.002924 9.385563 7.633563 6.287921 31 C 8.883958 9.332425 10.683380 8.931430 7.696352 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846952 1.088502 3.443956 4.169195 2.625432 34 H 2.715761 1.085484 2.893259 4.193754 3.015015 35 H 2.153178 4.161134 3.517284 1.086992 2.720218 36 H 2.163798 4.222180 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088451 2.727192 38 H 3.217833 2.427936 2.676977 3.756098 3.736593 39 H 3.718166 3.897221 2.125151 3.560760 4.885665 40 H 5.153964 5.039860 3.415769 5.641038 6.465976 41 H 5.587573 5.716965 3.413996 5.323645 6.974720 42 H 4.944618 2.859106 3.758216 6.230444 5.516700 43 H 4.933419 5.329691 7.130498 5.814562 3.485212 44 H 6.436106 4.443656 4.779980 7.212138 7.011162 45 H 6.334657 6.773745 8.533708 6.910406 4.843386 46 H 4.539677 5.299324 6.185994 4.506478 3.701973 47 H 8.272094 8.666181 10.353233 8.623278 6.853546 48 H 7.011937 7.590007 8.540425 6.864697 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743564 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182264 6.836476 4.138223 4.804116 22 C 6.631666 7.218596 1.368574 7.985618 8.492338 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715191 1.466500 9.231239 9.083488 25 C 4.525712 4.135695 7.347305 5.119570 4.766324 26 C 9.090065 9.062548 2.502876 10.450985 10.430041 27 C 8.091684 7.500147 2.474412 9.379058 8.864398 28 C 10.282295 10.051875 3.768529 11.633155 11.429287 29 C 9.407531 8.662822 3.750553 10.676351 10.014067 30 C 10.429322 9.877569 4.258804 11.740258 11.245361 31 C 11.772188 11.092186 5.685482 13.067074 12.447808 32 H 2.762474 3.830726 4.305397 3.980665 4.796937 33 H 4.117803 4.453464 3.630850 5.440120 5.704020 34 H 2.948165 4.200789 4.650997 4.234489 5.202746 35 H 4.557940 3.782483 4.044915 5.573197 4.940657 36 H 3.381489 2.936553 5.318355 4.156438 3.786627 37 H 4.560220 4.568663 4.300823 5.513713 5.517131 38 H 3.949350 2.842641 4.895414 4.994825 4.151199 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402912 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353151 4.695443 7.065715 4.017390 5.210517 43 H 7.544008 8.250229 2.210283 8.889640 9.512390 44 H 5.393256 4.648674 8.085251 5.858479 5.160892 45 H 9.206314 9.448671 2.733147 10.574213 10.794296 46 H 7.338057 6.552501 2.660212 8.576813 7.901098 47 H 11.206751 11.074429 4.640932 12.568353 12.452169 48 H 9.750086 8.750528 4.615134 10.960485 10.063522 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761455 8.800992 0.000000 24 C 7.896171 2.531850 9.738079 0.000000 25 C 2.087129 7.657133 5.202356 8.122383 0.000000 26 C 8.911993 3.017933 11.033315 1.399095 9.211176 27 C 8.140999 3.764921 9.692043 1.398718 8.031421 28 C 9.995239 4.397659 12.129703 2.417546 10.091967 29 C 9.311962 4.943821 10.918211 2.418290 9.023476 30 C 10.180765 5.202235 12.082002 2.792498 10.010098 31 C 11.436002 6.605466 13.346907 4.219195 11.123367 32 H 4.767364 4.221348 4.829372 5.677517 5.908335 33 H 3.238352 3.780918 6.088335 4.661791 3.880026 34 H 2.642349 4.406180 5.187508 5.937280 4.126707 35 H 6.316055 4.846361 5.701792 4.825970 6.494121 36 H 5.972493 5.788611 4.296804 6.344103 6.424777 37 H 6.863833 4.692771 5.909630 5.329518 7.510075 38 H 3.744434 5.590377 5.040447 5.599368 3.221510 39 H 4.668133 7.182936 3.362999 7.318876 4.213461 40 H 4.589900 8.502850 2.156405 9.959575 5.817647 41 H 5.635228 9.353975 2.137014 9.740757 5.274182 42 H 1.077115 6.822252 4.895855 8.238254 3.143541 43 H 7.510246 1.076282 9.768346 2.937915 8.440967 44 H 3.128000 8.504364 5.727421 8.732406 1.077059 45 H 9.000691 2.719389 11.276752 2.156606 9.518116 46 H 7.564513 4.027199 8.791916 2.139454 7.352960 47 H 10.826323 5.055559 13.115507 3.397028 10.980779 48 H 9.685605 5.882183 11.069383 3.398071 9.184715 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060074 7.492604 8.367420 33 H 5.702809 5.015508 6.812520 6.246718 7.051501 34 H 6.926089 6.455748 8.163706 7.767746 8.539671 35 H 6.178041 4.575505 7.103515 5.757165 6.927183 36 H 7.653886 6.268780 8.694729 7.498258 8.630449 37 H 6.517031 5.459028 7.590413 6.699629 7.673565 38 H 6.893152 5.304427 7.759146 6.382766 7.540186 39 H 8.694830 6.926241 9.576353 7.996889 9.269818 40 H 11.122575 10.212840 12.353135 11.537430 12.547662 41 H 11.112822 9.388631 12.037284 10.458578 11.743549 42 H 9.189101 8.637121 10.351235 9.863174 10.662431 43 H 2.908365 4.307739 4.241354 5.305495 5.281464 44 H 9.824006 8.501983 10.603460 9.386354 10.405895 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369749 3.318826 0.000000 34 H 9.909649 2.561366 1.772647 0.000000 35 H 8.162632 3.051401 4.245834 4.686479 0.000000 36 H 9.899623 2.502529 4.719786 4.512964 1.770743 37 H 8.970896 2.478214 4.894755 4.821677 1.768294 38 H 8.713015 4.021779 2.544820 3.482211 3.454304 39 H 10.416303 4.278371 4.487961 4.651816 3.448707 40 H 13.900917 4.516140 6.118426 4.701627 6.456248 41 H 12.881506 5.765937 6.551649 6.204199 5.486992 42 H 11.963652 4.685917 3.630383 2.540570 6.708083 43 H 6.614388 5.154722 4.596219 5.166078 5.904494 44 H 11.431901 6.842609 4.767204 5.174685 7.102913 45 H 4.570295 6.834556 5.859121 6.894156 6.664342 46 H 4.584628 5.546043 4.577612 5.998598 3.685717 47 H 2.667699 8.937592 7.673732 8.976668 8.131001 48 H 2.667345 8.015177 6.766140 8.330168 5.952842 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935259 4.792655 0.000000 39 H 3.061470 4.608893 2.381226 0.000000 40 H 4.977980 6.181908 5.966544 4.938703 0.000000 41 H 4.436515 6.201554 4.705962 2.493338 4.286114 42 H 6.206985 6.988949 4.556935 5.337571 4.233715 43 H 6.830315 5.665805 6.565459 8.234398 9.341069 44 H 7.102090 8.264600 3.738403 4.569287 6.585282 45 H 7.989415 6.769474 7.382035 9.192552 11.158755 46 H 5.410831 4.803392 4.449074 5.924473 9.460449 47 H 9.689979 8.521362 8.766922 10.624885 13.251707 48 H 7.718180 7.075891 6.508122 7.981042 11.877259 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392852 7.468747 0.000000 44 H 5.468500 4.156261 9.291876 0.000000 45 H 11.550442 9.158514 2.244472 10.208062 0.000000 46 H 8.378241 8.119841 4.776448 7.796155 4.282053 47 H 13.082083 11.137491 4.688969 11.499859 2.448324 48 H 10.402025 10.321858 6.323702 9.439558 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900692 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193048709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794885456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 634. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000445 -0.000003311 -0.000001992 2 9 0.000000389 -0.000003350 -0.000000802 3 9 0.000000113 0.000000009 -0.000000541 4 8 -0.000000196 0.000001346 0.000000525 5 7 -0.000000531 -0.000001789 0.000002926 6 7 0.000000069 0.000000121 -0.000001163 7 7 -0.000000751 -0.000000170 0.000003996 8 7 -0.000000952 -0.000002049 0.000005089 9 7 -0.000000433 0.000004850 0.000000369 10 6 -0.000000003 -0.000000299 0.000000111 11 6 0.000000522 -0.000000592 -0.000001676 12 6 -0.000000142 -0.000001695 0.000001379 13 6 -0.000000025 -0.000000258 -0.000000133 14 6 0.000000595 0.000000971 -0.000003129 15 6 0.000000682 -0.000000910 -0.000002008 16 6 0.000000304 -0.000001740 -0.000000582 17 6 -0.000000211 0.000001396 0.000000052 18 6 0.000000274 -0.000000715 -0.000001521 19 6 0.000000214 -0.000001710 -0.000000692 20 6 -0.000000001 0.000001504 0.000000033 21 6 -0.000000498 -0.000002984 0.000003599 22 6 0.000000583 -0.000002450 -0.000001574 23 6 0.000000070 -0.000000066 -0.000000435 24 6 0.000000242 0.000000485 -0.000000973 25 6 -0.000001194 -0.000000657 0.000005235 26 6 0.000000353 -0.000000175 -0.000001034 27 6 -0.000000052 0.000002386 -0.000000741 28 6 0.000000004 0.000000868 -0.000000563 29 6 -0.000000179 0.000003460 -0.000000136 30 6 -0.000000126 0.000002791 -0.000000397 31 6 -0.000000280 0.000003854 0.000000117 32 1 0.000000603 -0.000001799 -0.000002395 33 1 -0.000000280 -0.000001625 0.000001648 34 1 0.000000045 -0.000003174 0.000000714 35 1 0.000000400 0.000002204 -0.000002604 36 1 0.000000621 0.000001325 -0.000003164 37 1 0.000000917 0.000000747 -0.000004445 38 1 -0.000000484 0.000001411 0.000001967 39 1 -0.000000258 0.000002606 0.000000529 40 1 0.000000433 -0.000002928 -0.000000970 41 1 -0.000000286 0.000002751 0.000000239 42 1 -0.000000446 -0.000004182 0.000003093 43 1 0.000000679 -0.000003383 -0.000001641 44 1 -0.000001371 0.000000427 0.000006206 45 1 0.000000392 -0.000001630 -0.000001342 46 1 -0.000000041 0.000002882 -0.000000515 47 1 0.000000145 0.000000353 -0.000000718 48 1 -0.000000355 0.000004898 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000040 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= 1.23D-11 DEPred=-1.16D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 4.60D-05 DXMaxT set to 1.26D-01 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00098 0.00263 0.00357 0.00417 0.00627 Eigenvalues --- 0.00813 0.01001 0.01350 0.01391 0.01604 Eigenvalues --- 0.01747 0.01857 0.01922 0.02111 0.02120 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02227 Eigenvalues --- 0.02232 0.02241 0.02256 0.02262 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02411 Eigenvalues --- 0.02496 0.02516 0.02538 0.03245 0.04007 Eigenvalues --- 0.04511 0.04937 0.05169 0.05292 0.05557 Eigenvalues --- 0.05672 0.05751 0.05996 0.06354 0.06357 Eigenvalues --- 0.07490 0.08141 0.08418 0.09258 0.12770 Eigenvalues --- 0.15128 0.15376 0.15676 0.15974 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16025 0.16056 0.16089 0.16682 0.17097 Eigenvalues --- 0.17882 0.19283 0.20046 0.21856 0.22159 Eigenvalues --- 0.22648 0.22831 0.23085 0.23928 0.24032 Eigenvalues --- 0.24306 0.24549 0.24747 0.24973 0.25084 Eigenvalues --- 0.25118 0.25749 0.26024 0.26503 0.27520 Eigenvalues --- 0.28307 0.29115 0.29373 0.30116 0.31109 Eigenvalues --- 0.32296 0.33466 0.33686 0.34666 0.34950 Eigenvalues --- 0.34983 0.35024 0.35207 0.35406 0.35845 Eigenvalues --- 0.35933 0.35938 0.35975 0.36026 0.36075 Eigenvalues --- 0.36162 0.36284 0.36418 0.36512 0.36627 Eigenvalues --- 0.38041 0.41384 0.41931 0.42278 0.42918 Eigenvalues --- 0.43552 0.45084 0.45381 0.46248 0.46919 Eigenvalues --- 0.47223 0.47370 0.48026 0.48145 0.48224 Eigenvalues --- 0.48505 0.49779 0.50782 0.51462 0.52468 Eigenvalues --- 0.53490 0.53778 0.55666 0.57464 0.60984 Eigenvalues --- 0.65420 0.66370 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.16617185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54344 0.45656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.095561D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564551 2.599838 2 9 0 -3.557521 -0.954966 1.730057 3 9 0 -6.923280 -0.957160 -1.512507 4 8 0 -0.782782 0.322843 -1.210377 5 7 0 -2.190311 1.985950 0.815414 6 7 0 1.565142 -1.041407 0.233789 7 7 0 -1.982459 2.729214 -0.292468 8 7 0 -3.806090 3.454693 0.810842 9 7 0 8.666807 0.761341 -1.745553 10 6 0 -1.503948 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272751 12 6 0 -1.380801 0.813992 1.059568 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470789 -0.935641 15 6 0 0.493390 -1.361060 0.887090 16 6 0 -3.929600 -0.772993 0.443071 17 6 0 -3.407210 -0.213508 -1.795957 18 6 0 2.658290 -0.932640 1.062049 19 6 0 -5.260553 -0.968901 0.133981 20 6 0 -4.733965 -0.399597 -2.159410 21 6 0 -3.286106 2.421691 1.449404 22 6 0 2.398953 -1.179840 2.382894 23 6 0 -5.637168 -0.774498 -1.182766 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976479 3.597023 -0.247308 26 6 0 5.120961 -0.529022 1.253720 27 6 0 4.036780 -0.265070 -0.881359 28 6 0 6.332989 -0.185529 0.687574 29 6 0 5.244114 0.079046 -1.459193 30 6 0 6.400927 0.121001 -0.675745 31 6 0 7.650915 0.474432 -1.265730 32 1 0 -1.516424 -1.984727 1.025777 33 1 0 -0.338447 1.115717 1.144995 34 1 0 -1.705062 0.377082 1.998844 35 1 0 -0.101378 -2.047754 -1.676948 36 1 0 -1.756109 -2.607114 -1.386241 37 1 0 -0.393854 -3.444480 -0.632689 38 1 0 -1.026630 1.259003 -1.300813 39 1 0 -2.679437 0.074238 -2.539687 40 1 0 -5.971771 -1.258457 0.891820 41 1 0 -5.066952 -0.258614 -3.176643 42 1 0 -3.653567 1.968076 2.354602 43 1 0 3.073658 -1.158542 3.221167 44 1 0 -3.098465 4.356340 -1.001373 45 1 0 5.086121 -0.769481 2.306680 46 1 0 3.136953 -0.299111 -1.476899 47 1 0 7.227881 -0.155280 1.291833 48 1 0 5.297888 0.315969 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518750 4.240061 6.279761 0.000000 5 N 4.941241 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075637 4.858663 7 N 5.852333 4.488275 6.284072 2.841198 1.350203 8 N 7.008609 4.511301 5.880414 4.799396 2.183568 9 N 9.328523 12.824186 15.686247 9.474884 11.222086 10 C 3.786704 2.865914 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809208 12 C 3.543427 2.883900 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141138 6.358591 2.807121 4.993327 15 C 1.743285 4.157569 7.805651 2.977166 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282610 17 C 6.196995 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251643 9.921463 4.310584 5.664621 19 C 6.520854 2.334089 2.340026 4.850395 4.315307 20 C 7.351497 4.101269 2.349992 4.127278 4.583731 21 C 5.785897 3.399154 5.780881 4.212628 1.338873 22 C 1.710329 5.996360 10.105827 5.029223 5.791421 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110275 6.665809 25 C 6.972062 4.996817 6.157804 4.057100 2.083985 26 C 4.692450 8.701975 12.365235 6.453808 7.744152 27 C 4.963108 8.060326 11.000011 4.866423 6.835407 28 C 6.063483 9.975018 13.459733 7.382063 8.796494 29 C 6.277298 9.418560 12.211554 6.036955 8.005048 30 C 6.748449 10.301275 13.393920 7.206403 8.916892 31 C 8.171241 11.689609 14.646416 8.435241 10.171803 32 H 2.788485 2.392173 6.060764 3.295981 4.032945 33 H 3.236943 3.872010 7.397240 2.524651 2.072518 34 H 3.184642 2.297434 6.429586 3.339557 2.055341 35 H 4.386742 4.974615 6.910484 2.510325 5.181339 36 H 4.820735 3.960554 5.425675 3.092401 5.111952 37 H 3.909485 4.667872 7.042318 3.831150 5.900324 38 H 5.131471 4.526946 6.302909 0.971615 2.522107 39 H 6.390485 4.478951 4.486545 2.329413 3.892376 40 H 6.938874 2.573587 2.603255 5.817675 4.983117 41 H 8.298854 5.180636 2.589067 4.749569 5.408294 42 H 5.648129 2.990562 5.848296 4.863874 2.123803 43 H 2.442526 6.799807 11.062865 6.058483 6.586717 44 H 7.925304 5.990109 6.566867 4.655659 3.121571 45 H 4.421452 8.664840 12.603457 6.928701 7.922294 46 H 4.892315 7.451891 10.081794 3.977711 6.233453 47 H 6.760436 10.823882 14.448622 8.405973 9.670273 48 H 7.097882 9.900887 12.327877 6.218401 8.362586 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926612 13.013933 0.000000 10 C 3.206095 2.955353 4.401926 10.343957 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431965 1.543457 13 C 4.636089 3.281085 4.147202 11.760159 1.526418 14 C 2.980687 5.377075 6.881297 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845346 2.526131 16 C 5.505274 4.074043 4.245449 12.876868 2.557954 17 C 5.434113 3.598612 4.517765 12.113412 2.540567 18 C 1.375797 6.064689 7.816649 6.845032 4.389746 19 C 6.826810 4.960223 4.705505 14.159722 3.846174 20 C 6.768905 4.565711 4.953675 13.457330 3.829718 21 C 6.083205 2.197313 1.321075 12.483455 3.520755 22 C 2.309340 6.452522 7.902708 7.752306 4.739244 23 C 7.345145 5.140577 5.021292 14.397195 4.310287 24 C 2.448479 6.838364 8.750753 5.378756 5.505763 25 C 6.509440 1.320305 1.352107 12.076917 4.057655 26 C 3.734520 7.966516 9.785620 4.820135 6.773408 27 C 2.820505 6.748613 8.843687 4.820529 5.594320 28 C 4.865265 8.865827 10.773455 3.501910 7.877761 29 C 4.201956 7.785114 9.922411 3.501764 6.885892 30 C 5.056012 8.788108 10.840048 2.586259 7.930630 31 C 6.448485 9.941488 12.019030 1.159561 9.250397 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017802 2.715226 4.196072 9.464430 2.150590 34 H 3.977659 3.295389 3.911183 11.033759 2.194109 35 H 2.727809 5.317394 7.084555 9.207431 2.809685 36 H 4.013309 5.451970 6.765730 10.959597 2.750761 37 H 3.219194 6.383880 7.831074 10.051018 3.485415 38 H 3.790010 2.022843 4.123777 9.716387 1.926985 39 H 5.191655 3.547488 4.891101 11.394735 2.708173 40 H 7.568697 5.763564 5.187534 15.010772 4.704404 41 H 7.498566 5.172976 5.592714 13.845738 4.699414 42 H 6.386687 3.221632 2.148601 13.040671 3.915748 43 H 3.348696 7.281799 8.626850 7.722536 5.747002 44 H 7.239511 2.096557 2.144254 12.324749 4.891243 45 H 4.094889 8.304293 9.957540 5.620081 7.044947 46 H 2.438861 6.064817 8.217703 5.637022 4.838485 47 H 5.828489 9.780628 11.619457 3.483735 8.844216 48 H 4.828515 7.984548 10.186976 3.483565 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861016 4.259169 2.213809 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473599 6.137139 4.769679 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919799 5.544062 6.993841 5.289804 3.574039 25 C 5.581897 3.464011 3.998342 6.491608 6.157063 26 C 6.148080 6.641858 8.275827 6.581784 4.716049 27 C 5.193603 5.855062 7.017644 5.293041 4.109041 28 C 7.334703 7.787167 9.377772 7.640238 5.960083 29 C 6.551965 7.125573 8.283564 6.557373 5.490750 30 C 7.512258 8.002926 9.385562 7.633562 6.287921 31 C 8.883958 9.332427 10.683379 8.931429 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715761 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161134 3.517280 1.086992 2.720219 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727191 38 H 3.217833 2.427936 2.676978 3.756099 3.736591 39 H 3.718166 3.897221 2.125150 3.560761 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587574 5.716965 3.413996 5.323645 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329690 7.130498 5.814563 3.485212 44 H 6.436107 4.443655 4.779983 7.212139 7.011160 45 H 6.334656 6.773755 8.533711 6.910402 4.843386 46 H 4.539677 5.299317 6.185989 4.506483 3.701973 47 H 8.272094 8.666189 10.353236 8.623275 6.853546 48 H 7.011937 7.590003 8.540421 6.864700 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182262 6.836478 4.138223 4.804113 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231239 9.083487 25 C 4.525715 4.135697 7.347304 5.119574 4.766326 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091682 7.500143 2.474412 9.379056 8.864394 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407529 8.662818 3.750553 10.676349 10.014063 30 C 10.429322 9.877567 4.258804 11.740258 11.245359 31 C 11.772188 11.092184 5.685482 13.067074 12.447804 32 H 2.762474 3.830727 4.305397 3.980666 4.796939 33 H 4.117803 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200788 4.651000 4.234489 5.202745 35 H 4.557936 3.782480 4.044917 5.573193 4.940653 36 H 3.381486 2.936555 5.318356 4.156435 3.786628 37 H 4.560220 4.568664 4.300821 5.513713 5.517132 38 H 3.949351 2.842642 4.895411 4.994827 4.151201 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402912 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695439 7.065720 4.017387 5.210513 43 H 7.544010 8.250229 2.210283 8.889642 9.512390 44 H 5.393260 4.648677 8.085248 5.858485 5.160896 45 H 9.206318 9.448673 2.733147 10.574217 10.794298 46 H 7.338053 6.552495 2.660212 8.576809 7.901092 47 H 11.206755 11.074430 4.640932 12.568356 12.452169 48 H 9.750083 8.750522 4.615134 10.960482 10.063516 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761453 8.800992 0.000000 24 C 7.896174 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202360 8.122382 0.000000 26 C 8.912002 3.017934 11.033316 1.399095 9.211181 27 C 8.140995 3.764920 9.692040 1.398718 8.031412 28 C 9.995247 4.397659 12.129704 2.417546 10.091971 29 C 9.311959 4.943821 10.918208 2.418290 9.023468 30 C 10.180768 5.202235 12.082000 2.792498 10.010096 31 C 11.436005 6.605466 13.346905 4.219195 11.123366 32 H 4.767363 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661794 3.880026 34 H 2.642349 4.406182 5.187508 5.937284 4.126707 35 H 6.316052 4.846364 5.701787 4.825971 6.494119 36 H 5.972492 5.788611 4.296802 6.344103 6.424779 37 H 6.863833 4.692771 5.909631 5.329515 7.510075 38 H 3.744432 5.590373 5.040449 5.599365 3.221509 39 H 4.668130 7.182935 3.363000 7.318873 4.213461 40 H 4.589900 8.502852 2.156405 9.959576 5.817652 41 H 5.635225 9.353975 2.137014 9.740755 5.274184 42 H 1.077115 6.822256 4.895851 8.238259 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440964 44 H 3.128000 8.504360 5.727427 8.732403 1.077059 45 H 9.000705 2.719390 11.276755 2.156605 9.518126 46 H 7.564503 4.027198 8.791911 2.139454 7.352945 47 H 10.826335 5.055560 13.115508 3.397028 10.980787 48 H 9.685597 5.882183 11.069378 3.398071 9.184702 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702817 5.015505 6.812527 6.246716 7.051504 34 H 6.926097 6.455748 8.163714 7.767747 8.539676 35 H 6.178040 4.575508 7.103514 5.757168 6.927183 36 H 7.653884 6.268783 8.694727 7.498260 8.630449 37 H 6.517025 5.459029 7.590406 6.699629 7.673562 38 H 6.893152 5.304419 7.759146 6.382759 7.540183 39 H 8.694829 6.926236 9.576351 7.996883 9.269815 40 H 11.122578 10.212839 12.353137 11.537428 12.547662 41 H 11.112822 9.388627 12.037282 10.458572 11.743545 42 H 9.189112 8.637119 10.351246 9.863174 10.662436 43 H 2.908366 4.307739 4.241354 5.305494 5.281464 44 H 9.824009 8.501973 10.603463 9.386344 10.405891 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369752 3.318824 0.000000 34 H 9.909654 2.561364 1.772647 0.000000 35 H 8.162632 3.051402 4.245835 4.686479 0.000000 36 H 9.899624 2.502528 4.719787 4.512963 1.770743 37 H 8.970893 2.478215 4.894755 4.821677 1.768294 38 H 8.713012 4.021778 2.544819 3.482211 3.454303 39 H 10.416299 4.278372 4.487961 4.651815 3.448704 40 H 13.900917 4.516141 6.118426 4.701627 6.456243 41 H 12.881502 5.765939 6.551649 6.204198 5.486988 42 H 11.963657 4.685916 3.630384 2.540570 6.708080 43 H 6.614388 5.154723 4.596216 5.166080 5.904496 44 H 11.431897 6.842610 4.767204 5.174685 7.102911 45 H 4.570295 6.834555 5.859132 6.894168 6.664340 46 H 4.584629 5.546044 4.577605 5.998594 3.685723 47 H 2.667700 8.937591 7.673741 8.976678 8.130999 48 H 2.667345 8.015177 6.766136 8.330166 5.952846 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935263 4.792655 0.000000 39 H 3.061474 4.608894 2.381227 0.000000 40 H 4.977976 6.181908 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705964 2.493338 4.286114 42 H 6.206982 6.988949 4.556934 5.337567 4.233712 43 H 6.830315 5.665805 6.565454 8.234396 9.341072 44 H 7.102094 8.264601 3.738403 4.569288 6.585287 45 H 7.989411 6.769464 7.382038 9.192553 11.158760 46 H 5.410836 4.803398 4.449061 5.924465 9.460445 47 H 9.689976 8.521353 8.766924 10.624884 13.251710 48 H 7.718183 7.075893 6.508112 7.981035 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392852 7.468750 0.000000 44 H 5.468504 4.156261 9.291871 0.000000 45 H 11.550443 9.158530 2.244474 10.208070 0.000000 46 H 8.378235 8.119834 4.776447 7.796139 4.282053 47 H 13.082082 11.137505 4.688969 11.499866 2.448324 48 H 10.402018 10.321853 6.323701 9.439543 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192688483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794525235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 644. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 644. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000355 -0.000003378 -0.000001992 2 9 0.000000381 -0.000003345 -0.000000837 3 9 0.000000093 -0.000000001 -0.000000529 4 8 -0.000000292 0.000001408 0.000000596 5 7 -0.000000471 -0.000001763 0.000002837 6 7 -0.000000084 -0.000000023 -0.000001006 7 7 -0.000000930 -0.000000423 0.000004084 8 7 -0.000001200 -0.000002090 0.000004937 9 7 -0.000000492 0.000004803 0.000000419 10 6 0.000000025 -0.000000317 0.000000140 11 6 0.000000569 -0.000000592 -0.000001575 12 6 -0.000000204 -0.000001667 0.000001357 13 6 -0.000000025 -0.000000220 -0.000000185 14 6 0.000000617 0.000000996 -0.000003101 15 6 0.000000848 -0.000000835 -0.000002153 16 6 0.000000356 -0.000001719 -0.000000582 17 6 -0.000000152 0.000001388 0.000000165 18 6 0.000000202 -0.000000592 -0.000001874 19 6 0.000000245 -0.000001718 -0.000000644 20 6 -0.000000008 0.000001511 0.000000021 21 6 -0.000000268 -0.000003018 0.000003702 22 6 0.000000652 -0.000002477 -0.000001499 23 6 0.000000060 -0.000000050 -0.000000471 24 6 0.000000253 0.000000509 -0.000000957 25 6 -0.000000999 -0.000000427 0.000005279 26 6 0.000000262 -0.000000173 -0.000001038 27 6 -0.000000078 0.000002325 -0.000000629 28 6 0.000000029 0.000000864 -0.000000424 29 6 -0.000000360 0.000003422 -0.000000275 30 6 -0.000000248 0.000002724 -0.000000262 31 6 0.000000051 0.000004005 -0.000000075 32 1 0.000000635 -0.000001796 -0.000002435 33 1 -0.000000344 -0.000001626 0.000001645 34 1 0.000000072 -0.000003153 0.000000705 35 1 0.000000397 0.000002184 -0.000002597 36 1 0.000000626 0.000001325 -0.000003172 37 1 0.000000910 0.000000743 -0.000004450 38 1 -0.000000461 0.000001392 0.000001917 39 1 -0.000000282 0.000002594 0.000000508 40 1 0.000000408 -0.000002930 -0.000000982 41 1 -0.000000270 0.000002751 0.000000232 42 1 -0.000000430 -0.000004181 0.000003103 43 1 0.000000729 -0.000003400 -0.000001550 44 1 -0.000001394 0.000000440 0.000006190 45 1 0.000000396 -0.000001597 -0.000001341 46 1 -0.000000022 0.000002859 -0.000000518 47 1 0.000000164 0.000000389 -0.000000721 48 1 -0.000000322 0.000004878 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000481 RMS 0.000000065 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= -6.37D-12 DEPred=-4.10D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 2.48D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00093 0.00253 0.00364 0.00420 0.00615 Eigenvalues --- 0.00815 0.00999 0.01343 0.01378 0.01604 Eigenvalues --- 0.01740 0.01857 0.01925 0.02111 0.02120 Eigenvalues --- 0.02180 0.02188 0.02201 0.02223 0.02227 Eigenvalues --- 0.02232 0.02242 0.02256 0.02261 0.02284 Eigenvalues --- 0.02297 0.02315 0.02320 0.02332 0.02417 Eigenvalues --- 0.02500 0.02517 0.02539 0.03246 0.04033 Eigenvalues --- 0.04539 0.04943 0.05173 0.05291 0.05565 Eigenvalues --- 0.05673 0.05754 0.05986 0.06353 0.06380 Eigenvalues --- 0.07462 0.08173 0.08421 0.09285 0.12748 Eigenvalues --- 0.15051 0.15443 0.15666 0.15975 0.15988 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16026 0.16059 0.16079 0.16619 0.17096 Eigenvalues --- 0.17956 0.19297 0.20126 0.21959 0.22169 Eigenvalues --- 0.22767 0.22857 0.23078 0.23945 0.24034 Eigenvalues --- 0.24330 0.24575 0.24736 0.24977 0.25077 Eigenvalues --- 0.25148 0.25764 0.26053 0.26554 0.27719 Eigenvalues --- 0.28392 0.29283 0.29417 0.30235 0.31265 Eigenvalues --- 0.32388 0.33630 0.33773 0.34678 0.34951 Eigenvalues --- 0.34985 0.35040 0.35207 0.35416 0.35849 Eigenvalues --- 0.35934 0.35939 0.35978 0.36026 0.36080 Eigenvalues --- 0.36170 0.36272 0.36439 0.36520 0.36625 Eigenvalues --- 0.38076 0.41259 0.41977 0.42281 0.42923 Eigenvalues --- 0.43557 0.45066 0.45588 0.46267 0.46895 Eigenvalues --- 0.47224 0.47365 0.47987 0.48113 0.48271 Eigenvalues --- 0.48521 0.49799 0.50744 0.51433 0.52504 Eigenvalues --- 0.53491 0.53726 0.55702 0.57458 0.61227 Eigenvalues --- 0.65566 0.66466 1.28453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.27269829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59406 0.40594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 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-0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.295378D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564566 2.599834 2 9 0 -3.557518 -0.954961 1.730059 3 9 0 -6.923284 -0.957153 -1.512498 4 8 0 -0.782783 0.322836 -1.210383 5 7 0 -2.190304 1.985949 0.815409 6 7 0 1.565140 -1.041410 0.233787 7 7 0 -1.982455 2.729210 -0.292476 8 7 0 -3.806078 3.454697 0.810840 9 7 0 8.666803 0.761360 -1.745544 10 6 0 -1.503948 -0.181642 -0.113386 11 6 0 -0.863045 -1.543069 0.272749 12 6 0 -1.380795 0.813990 1.059563 13 6 0 -2.968590 -0.394119 -0.487055 14 6 0 -0.774475 -2.470794 -0.935643 15 6 0 0.493388 -1.361066 0.887088 16 6 0 -3.929600 -0.772989 0.443073 17 6 0 -3.407213 -0.213511 -1.795957 18 6 0 2.658288 -0.932645 1.062047 19 6 0 -5.260554 -0.968895 0.133987 20 6 0 -4.733969 -0.399597 -2.159407 21 6 0 -3.286094 2.421696 1.449404 22 6 0 2.398951 -1.179853 2.382891 23 6 0 -5.637172 -0.774494 -1.182760 24 6 0 3.955670 -0.572924 0.480648 25 6 0 -2.976471 3.597022 -0.247313 26 6 0 5.120957 -0.529019 1.253722 27 6 0 4.036779 -0.265070 -0.881358 28 6 0 6.332984 -0.185520 0.687578 29 6 0 5.244112 0.079051 -1.459190 30 6 0 6.400924 0.121010 -0.675740 31 6 0 7.650912 0.474447 -1.265723 32 1 0 -1.516427 -1.984730 1.025775 33 1 0 -0.338441 1.115713 1.144987 34 1 0 -1.705055 0.377082 1.998840 35 1 0 -0.101381 -2.047760 -1.676951 36 1 0 -1.756113 -2.607119 -1.386242 37 1 0 -0.393859 -3.444485 -0.632691 38 1 0 -1.026629 1.258996 -1.300820 39 1 0 -2.679440 0.074232 -2.539689 40 1 0 -5.971771 -1.258447 0.891828 41 1 0 -5.066958 -0.258616 -3.176639 42 1 0 -3.653553 1.968085 2.354604 43 1 0 3.073657 -1.158558 3.221164 44 1 0 -3.098458 4.356338 -1.001379 45 1 0 5.086117 -0.769477 2.306683 46 1 0 3.136952 -0.299114 -1.476900 47 1 0 7.227875 -0.155268 1.291839 48 1 0 5.297888 0.315975 -2.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941247 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337409 8.666600 3.075636 4.858656 7 N 5.852340 4.488272 6.284069 2.841197 1.350202 8 N 7.008614 4.511300 5.880416 4.799397 2.183568 9 N 9.328523 12.824180 15.686249 9.474882 11.222070 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543432 2.883900 6.361732 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141140 6.358594 2.807119 4.993326 15 C 1.743285 4.157567 7.805651 2.977167 4.290670 16 C 5.210121 1.351995 3.580547 3.719840 3.282610 17 C 6.196996 3.606262 3.605012 2.741933 3.624599 18 C 2.533484 6.251639 9.921462 4.310585 5.664615 19 C 6.520852 2.334089 2.340026 4.850395 4.315307 20 C 7.351497 4.101269 2.349992 4.127278 4.583731 21 C 5.785901 3.399154 5.780885 4.212629 1.338873 22 C 1.710329 5.996357 10.105826 5.029227 5.791421 23 C 7.462250 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625941 11.066702 5.110275 6.665800 25 C 6.972068 4.996816 6.157804 4.057101 2.083985 26 C 4.692450 8.701968 12.365234 6.453806 7.744140 27 C 4.963109 8.060322 11.000013 4.866423 6.835398 28 C 6.063482 9.975011 13.459733 7.382061 8.796480 29 C 6.277299 9.418556 12.211556 6.036953 8.005036 30 C 6.748449 10.301269 13.393921 7.206402 8.916878 31 C 8.171241 11.689603 14.646418 8.435239 10.171788 32 H 2.788483 2.392174 6.060763 3.295981 4.032946 33 H 3.236952 3.872010 7.397240 2.524650 2.072518 34 H 3.184645 2.297434 6.429587 3.339557 2.055341 35 H 4.386740 4.974617 6.910487 2.510323 5.181338 36 H 4.820732 3.960558 5.425679 3.092399 5.111953 37 H 3.909480 4.667875 7.042321 3.831149 5.900324 38 H 5.131477 4.526945 6.302909 0.971615 2.522107 39 H 6.390487 4.478951 4.486545 2.329413 3.892377 40 H 6.938871 2.573587 2.603255 5.817675 4.983116 41 H 8.298854 5.180636 2.589067 4.749569 5.408295 42 H 5.648131 2.990564 5.848302 4.863876 2.123803 43 H 2.442527 6.799804 11.062863 6.058487 6.586719 44 H 7.925311 5.990107 6.566866 4.655660 3.121571 45 H 4.421451 8.664833 12.603455 6.928700 7.922283 46 H 4.892316 7.451890 10.081798 3.977711 6.233446 47 H 6.760435 10.823875 14.448621 8.405971 9.670258 48 H 7.097882 9.900884 12.327881 6.218399 8.362574 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589555 10.926597 13.013913 0.000000 10 C 3.206092 2.955352 4.401927 10.343953 0.000000 11 C 2.479771 4.452519 5.824831 10.010090 1.553492 12 C 3.578121 2.420345 3.594050 10.431952 1.543457 13 C 4.636088 3.281083 4.147204 11.760157 1.526418 14 C 2.980689 5.377073 6.881298 10.012018 2.539380 15 C 1.295235 4.924584 6.456222 8.845346 2.526131 16 C 5.505272 4.074041 4.245450 12.876865 2.557954 17 C 5.434112 3.598610 4.517769 12.113413 2.540567 18 C 1.375796 6.064686 7.816644 6.845032 4.389744 19 C 6.826809 4.960220 4.705507 14.159721 3.846174 20 C 6.768905 4.565709 4.953679 13.457332 3.829719 21 C 6.083198 2.197313 1.321075 12.483435 3.520756 22 C 2.309340 6.452525 7.902708 7.752306 4.739245 23 C 7.345144 5.140574 5.021295 14.397196 4.310287 24 C 2.448479 6.838357 8.750743 5.378756 5.505760 25 C 6.509435 1.320305 1.352107 12.076899 4.057656 26 C 3.734520 7.966507 9.785607 4.820135 6.773405 27 C 2.820505 6.748605 8.843676 4.820529 5.594318 28 C 4.865266 8.865816 10.773438 3.501910 7.877757 29 C 4.201957 7.785103 9.922398 3.501765 6.885889 30 C 5.056012 8.788096 10.840031 2.586259 7.930626 31 C 6.448485 9.941475 12.019011 1.159561 9.250394 32 H 3.318607 4.916929 5.905596 10.905016 2.132831 33 H 3.017794 2.715226 4.196071 9.464415 2.150590 34 H 3.977651 3.295388 3.911183 11.033745 2.194109 35 H 2.727812 5.317392 7.084555 9.207438 2.809684 36 H 4.013311 5.451968 6.765733 10.959604 2.750761 37 H 3.219198 6.383878 7.831076 10.051028 3.485415 38 H 3.790007 2.022842 4.123779 9.716380 1.926985 39 H 5.191656 3.547487 4.891105 11.394738 2.708173 40 H 7.568696 5.763561 5.187535 15.010770 4.704403 41 H 7.498567 5.172974 5.592719 13.845742 4.699414 42 H 6.386679 3.221632 2.148601 13.040650 3.915750 43 H 3.348696 7.281804 8.626850 7.722535 5.747003 44 H 7.239507 2.096557 2.144254 12.324731 4.891243 45 H 4.094889 8.304284 9.957526 5.620082 7.044943 46 H 2.438862 6.064812 8.217696 5.637022 4.838484 47 H 5.828489 9.780616 11.619438 3.483735 8.844212 48 H 4.828516 7.984537 10.186963 3.483565 7.229477 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839038 4.483950 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400561 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850228 5.816254 20 C 4.712426 4.803992 2.431738 4.633038 6.126240 21 C 4.793229 2.523263 3.432126 5.994425 5.376800 22 C 3.901955 4.473599 6.137139 4.769679 2.429287 23 C 5.049900 5.066363 2.783885 5.155998 6.497084 24 C 4.919799 5.544054 6.993840 5.289807 3.574039 25 C 5.581897 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641848 8.275824 6.581788 4.716048 27 C 5.193604 5.855054 7.017644 5.293046 4.109042 28 C 7.334703 7.787155 9.377770 7.640243 5.960083 29 C 6.551966 7.125563 8.283563 6.557378 5.490750 30 C 7.512259 8.002915 9.385561 7.633567 6.287921 31 C 8.883959 9.332415 10.683377 8.931436 7.696352 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893259 4.193753 3.015014 35 H 2.153178 4.161133 3.517282 1.086992 2.720219 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727191 38 H 3.217833 2.427936 2.676978 3.756098 3.736592 39 H 3.718166 3.897221 2.125150 3.560760 4.885664 40 H 5.153964 5.039860 3.415769 5.641039 6.465976 41 H 5.587574 5.716965 3.413996 5.323646 6.974721 42 H 4.944618 2.859107 3.758218 6.230446 5.516699 43 H 4.933419 5.329691 7.130498 5.814562 3.485213 44 H 6.436107 4.443655 4.779982 7.212138 7.011160 45 H 6.334656 6.773745 8.533708 6.910405 4.843385 46 H 4.539678 5.299310 6.185990 4.506486 3.701974 47 H 8.272094 8.666177 10.353232 8.623280 6.853546 48 H 7.011938 7.589993 8.540421 6.864706 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743563 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410691 4.182266 6.836471 4.138226 4.804118 22 C 6.631666 7.218596 1.368575 7.985618 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715190 1.466500 9.231238 9.083488 25 C 4.525714 4.135698 7.347300 5.119573 4.766327 26 C 9.090063 9.062548 2.502876 10.450984 10.430041 27 C 8.091680 7.500144 2.474412 9.379056 8.864396 28 C 10.282293 10.051874 3.768529 11.633154 11.429287 29 C 9.407528 8.662819 3.750553 10.676349 10.014065 30 C 10.429319 9.877567 4.258804 11.740256 11.245360 31 C 11.772185 11.092184 5.685482 13.067072 12.447806 32 H 2.762474 3.830726 4.305397 3.980665 4.796937 33 H 4.117803 4.453465 3.630845 5.440120 5.704020 34 H 2.948165 4.200789 4.650993 4.234489 5.202746 35 H 4.557939 3.782481 4.044919 5.573196 4.940655 36 H 3.381490 2.936555 5.318357 4.156439 3.786629 37 H 4.560222 4.568664 4.300823 5.513716 5.517133 38 H 3.949350 2.842643 4.895411 4.994826 4.151201 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353153 4.695444 7.065711 4.017392 5.210519 43 H 7.544008 8.250230 2.210284 8.889640 9.512391 44 H 5.393259 4.648677 8.085245 5.858483 5.160896 45 H 9.206313 9.448672 2.733147 10.574212 10.794297 46 H 7.338053 6.552498 2.660213 8.576811 7.901096 47 H 11.206750 11.074429 4.640932 12.568352 12.452169 48 H 9.750082 8.750524 4.615134 10.960482 10.063519 21 22 23 24 25 21 C 0.000000 22 C 6.794284 0.000000 23 C 4.761457 8.800991 0.000000 24 C 7.896162 2.531850 9.738078 0.000000 25 C 2.087129 7.657132 5.202360 8.122374 0.000000 26 C 8.911987 3.017933 11.033314 1.399095 9.211170 27 C 8.140985 3.764921 9.692042 1.398718 8.031403 28 C 9.995230 4.397658 12.129703 2.417546 10.091957 29 C 9.311945 4.943821 10.918209 2.418290 9.023456 30 C 10.180752 5.202235 12.082000 2.792498 10.010082 31 C 11.435987 6.605466 13.346906 4.219195 11.123349 32 H 4.767365 4.221348 4.829372 5.677517 5.908336 33 H 3.238352 3.780918 6.088336 4.661784 3.880025 34 H 2.642349 4.406179 5.187508 5.937275 4.126707 35 H 6.316053 4.846364 5.701790 4.825975 6.494119 36 H 5.972496 5.788610 4.296805 6.344106 6.424780 37 H 6.863835 4.692769 5.909633 5.329520 7.510076 38 H 3.744434 5.590376 5.040449 5.599362 3.221510 39 H 4.668134 7.182937 3.363000 7.318875 4.213463 40 H 4.589902 8.502849 2.156405 9.959573 5.817650 41 H 5.635230 9.353976 2.137014 9.740757 5.274186 42 H 1.077115 6.822251 4.895858 8.238246 3.143541 43 H 7.510246 1.076282 9.768346 2.937915 8.440967 44 H 3.128000 8.504363 5.727425 8.732396 1.077059 45 H 9.000690 2.719388 11.276752 2.156605 9.518116 46 H 7.564495 4.027199 8.791914 2.139454 7.352939 47 H 10.826316 5.055559 13.115506 3.397028 10.980772 48 H 9.685584 5.882183 11.069381 3.398071 9.184690 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060074 7.492605 8.367421 33 H 5.702805 5.015494 6.812514 6.246703 7.051490 34 H 6.926086 6.455739 8.163701 7.767736 8.539663 35 H 6.178044 4.575513 7.103520 5.757174 6.927190 36 H 7.653888 6.268787 8.694732 7.498265 8.630454 37 H 6.517030 5.459035 7.590414 6.699636 7.673570 38 H 6.893148 5.304416 7.759141 6.382754 7.540178 39 H 8.694830 6.926239 9.576352 7.996886 9.269817 40 H 11.122574 10.212838 12.353133 11.537427 12.547659 41 H 11.112823 9.388630 12.037284 10.458577 11.743548 42 H 9.189096 8.637108 10.351227 9.863159 10.662418 43 H 2.908364 4.307739 4.241353 5.305494 5.281463 44 H 9.823999 8.501965 10.603450 9.386333 10.405877 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764149 0.000000 33 H 8.369737 3.318826 0.000000 34 H 9.909640 2.561366 1.772647 0.000000 35 H 8.162639 3.051402 4.245832 4.686478 0.000000 36 H 9.899630 2.502527 4.719787 4.512964 1.770743 37 H 8.970902 2.478216 4.894754 4.821677 1.768294 38 H 8.713005 4.021778 2.544819 3.482211 3.454301 39 H 10.416301 4.278370 4.487961 4.651816 3.448703 40 H 13.900915 4.516140 6.118426 4.701627 6.456247 41 H 12.881506 5.765937 6.551649 6.204199 5.486990 42 H 11.963638 4.685919 3.630383 2.540570 6.708082 43 H 6.614387 5.154722 4.596219 5.166078 5.904496 44 H 11.431881 6.842610 4.767204 5.174685 7.102910 45 H 4.570296 6.834555 5.859121 6.894156 6.664344 46 H 4.584629 5.546045 4.577596 5.998587 3.685728 47 H 2.667700 8.937591 7.673728 8.976664 8.131005 48 H 2.667346 8.015179 6.766123 8.330156 5.952852 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935262 4.792654 0.000000 39 H 3.061472 4.608893 2.381228 0.000000 40 H 4.977981 6.181912 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705965 2.493338 4.286114 42 H 6.206988 6.988952 4.556935 5.337572 4.233717 43 H 6.830314 5.665803 6.565459 8.234399 9.341068 44 H 7.102094 8.264601 3.738404 4.569289 6.585285 45 H 7.989413 6.769469 7.382035 9.192553 11.158754 46 H 5.410840 4.803402 4.449059 5.924469 9.460446 47 H 9.689981 8.521361 8.766919 10.624885 13.251705 48 H 7.718189 7.075901 6.508107 7.981038 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.392853 7.468746 0.000000 44 H 5.468505 4.156261 9.291875 0.000000 45 H 11.550443 9.158513 2.244472 10.208061 0.000000 46 H 8.378240 8.119826 4.776448 7.796133 4.282053 47 H 13.082083 11.137485 4.688968 11.499851 2.448324 48 H 10.402024 10.321840 6.323701 9.439531 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194340921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796177695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2599 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2467 982. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000753 -0.000003207 -0.000001959 2 9 0.000000399 -0.000003355 -0.000000817 3 9 0.000000166 0.000000006 -0.000000520 4 8 -0.000000220 0.000001349 0.000000579 5 7 -0.000000569 -0.000001761 0.000002984 6 7 0.000000471 0.000000207 -0.000001552 7 7 -0.000000704 -0.000000088 0.000003863 8 7 -0.000000871 -0.000002207 0.000005134 9 7 -0.000000317 0.000004854 0.000000330 10 6 0.000000029 -0.000000238 -0.000000017 11 6 0.000000398 -0.000000658 -0.000001881 12 6 -0.000000171 -0.000001794 0.000001320 13 6 0.000000049 -0.000000223 -0.000000073 14 6 0.000000582 0.000000973 -0.000003130 15 6 0.000000310 -0.000001087 -0.000001657 16 6 0.000000163 -0.000001746 -0.000000533 17 6 -0.000000173 0.000001412 0.000000063 18 6 0.000000342 -0.000000711 -0.000001052 19 6 0.000000297 -0.000001706 -0.000000699 20 6 -0.000000081 0.000001502 0.000000030 21 6 -0.000000739 -0.000002839 0.000003631 22 6 0.000000519 -0.000002471 -0.000001703 23 6 0.000000043 -0.000000078 -0.000000380 24 6 0.000000170 0.000000507 -0.000000973 25 6 -0.000001201 -0.000000635 0.000005234 26 6 0.000000292 -0.000000195 -0.000001002 27 6 0.000000000 0.000002368 -0.000000652 28 6 0.000000097 0.000000927 -0.000000772 29 6 -0.000000038 0.000003480 -0.000000160 30 6 -0.000000031 0.000002786 -0.000000372 31 6 -0.000000613 0.000003804 0.000000241 32 1 0.000000626 -0.000001811 -0.000002363 33 1 -0.000000197 -0.000001626 0.000001659 34 1 0.000000026 -0.000003199 0.000000804 35 1 0.000000424 0.000002217 -0.000002603 36 1 0.000000608 0.000001335 -0.000003167 37 1 0.000000921 0.000000725 -0.000004411 38 1 -0.000000518 0.000001440 0.000001946 39 1 -0.000000251 0.000002614 0.000000477 40 1 0.000000428 -0.000002926 -0.000001016 41 1 -0.000000246 0.000002757 0.000000237 42 1 -0.000000384 -0.000004194 0.000003047 43 1 0.000000522 -0.000003409 -0.000001795 44 1 -0.000001358 0.000000413 0.000006222 45 1 0.000000398 -0.000001616 -0.000001363 46 1 -0.000000101 0.000002875 -0.000000555 47 1 0.000000112 0.000000354 -0.000000723 48 1 -0.000000361 0.000004874 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000039 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= -2.36D-11 DEPred=-3.30D-12 R= 7.18D+00 Trust test= 7.18D+00 RLast= 2.16D-05 DXMaxT set to 1.26D-01 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00258 0.00342 0.00411 0.00621 Eigenvalues --- 0.00820 0.01001 0.01326 0.01387 0.01605 Eigenvalues --- 0.01754 0.01856 0.01921 0.02112 0.02120 Eigenvalues --- 0.02180 0.02187 0.02203 0.02224 0.02227 Eigenvalues --- 0.02231 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02416 Eigenvalues --- 0.02501 0.02522 0.02540 0.03245 0.04018 Eigenvalues --- 0.04564 0.04946 0.05177 0.05286 0.05565 Eigenvalues --- 0.05672 0.05752 0.05992 0.06381 0.06388 Eigenvalues --- 0.07494 0.08177 0.08457 0.09289 0.12782 Eigenvalues --- 0.15069 0.15416 0.15663 0.15973 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16027 0.16059 0.16075 0.16658 0.17102 Eigenvalues --- 0.17888 0.19277 0.19998 0.21877 0.22155 Eigenvalues --- 0.22688 0.22843 0.23084 0.23947 0.24042 Eigenvalues --- 0.24322 0.24507 0.24745 0.24979 0.25076 Eigenvalues --- 0.25138 0.25792 0.26031 0.26564 0.27698 Eigenvalues --- 0.28343 0.29184 0.29425 0.30189 0.31167 Eigenvalues --- 0.32312 0.33526 0.33814 0.34693 0.34950 Eigenvalues --- 0.34985 0.35034 0.35204 0.35408 0.35862 Eigenvalues --- 0.35934 0.35939 0.35976 0.36028 0.36079 Eigenvalues --- 0.36167 0.36292 0.36453 0.36518 0.36602 Eigenvalues --- 0.37900 0.41450 0.41970 0.42329 0.42921 Eigenvalues --- 0.43544 0.45060 0.45504 0.46264 0.46923 Eigenvalues --- 0.47185 0.47372 0.48026 0.48137 0.48272 Eigenvalues --- 0.48522 0.49791 0.50605 0.51363 0.52494 Eigenvalues --- 0.53463 0.53692 0.55677 0.57400 0.61131 Eigenvalues --- 0.65582 0.66312 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.54797015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.63356623D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00001 -0.00001 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3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98630 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00001 -0.00001 -0.83157 D35 1.21785 -0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28799 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79417 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91573 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0.00000 0.00000 0.00000 -3.13957 D102 0.00743 -0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.718168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564545 2.599847 2 9 0 -3.557523 -0.954959 1.730059 3 9 0 -6.923276 -0.957168 -1.512511 4 8 0 -0.782780 0.322837 -1.210375 5 7 0 -2.190311 1.985953 0.815405 6 7 0 1.565142 -1.041406 0.233797 7 7 0 -1.982453 2.729215 -0.292477 8 7 0 -3.806092 3.454695 0.810819 9 7 0 8.666798 0.761350 -1.745560 10 6 0 -1.503947 -0.181639 -0.113379 11 6 0 -0.863044 -1.543064 0.272762 12 6 0 -1.380802 0.813997 1.059567 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774473 -2.470795 -0.935625 15 6 0 0.493390 -1.361057 0.887100 16 6 0 -3.929600 -0.772992 0.443072 17 6 0 -3.407206 -0.213515 -1.795958 18 6 0 2.658291 -0.932639 1.062054 19 6 0 -5.260552 -0.968901 0.133981 20 6 0 -4.733959 -0.399607 -2.159413 21 6 0 -3.286111 2.421696 1.449388 22 6 0 2.398956 -1.179837 2.382900 23 6 0 -5.637165 -0.774504 -1.182768 24 6 0 3.955672 -0.572923 0.480650 25 6 0 -2.976474 3.597022 -0.247326 26 6 0 5.120971 -0.529070 1.253709 27 6 0 4.036767 -0.265021 -0.881346 28 6 0 6.332997 -0.185574 0.687560 29 6 0 5.244099 0.079098 -1.459183 30 6 0 6.400922 0.121006 -0.675747 31 6 0 7.650908 0.474439 -1.265735 32 1 0 -1.516425 -1.984722 1.025790 33 1 0 -0.338448 1.115721 1.144995 34 1 0 -1.705066 0.377091 1.998844 35 1 0 -0.101381 -2.047763 -1.676936 36 1 0 -1.756110 -2.607124 -1.386222 37 1 0 -0.393853 -3.444484 -0.632668 38 1 0 -1.026625 1.258997 -1.300814 39 1 0 -2.679431 0.074228 -2.539687 40 1 0 -5.971772 -1.258455 0.891819 41 1 0 -5.066945 -0.258628 -3.176647 42 1 0 -3.653577 1.968083 2.354585 43 1 0 3.073662 -1.158536 3.221172 44 1 0 -3.098456 4.356337 -1.001394 45 1 0 5.086141 -0.769571 2.306660 46 1 0 3.136931 -0.299027 -1.476876 47 1 0 7.227897 -0.155363 1.291809 48 1 0 5.297864 0.316060 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518752 4.240061 6.279761 0.000000 5 N 4.941248 3.369693 6.040043 2.975044 0.000000 6 N 2.557699 5.337413 8.666598 3.075634 4.858663 7 N 5.852337 4.488278 6.284078 2.841198 1.350203 8 N 7.008618 4.511301 5.880411 4.799393 2.183568 9 N 9.328522 12.824184 15.686237 9.474874 11.222078 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119263 6.344832 2.384895 3.809208 12 C 3.543433 2.883900 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141135 6.358588 2.807122 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290672 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251646 9.921462 4.310583 5.664624 19 C 6.520859 2.334089 2.340026 4.850395 4.315309 20 C 7.351501 4.101269 2.349992 4.127278 4.583730 21 C 5.785907 3.399153 5.780877 4.212625 1.338873 22 C 1.710329 5.996367 10.105830 5.029224 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066699 5.110271 6.665810 25 C 6.972067 4.996820 6.157807 4.057098 2.083985 26 C 4.692451 8.701985 12.365238 6.453815 7.744178 27 C 4.963107 8.060316 10.999999 4.866402 6.835375 28 C 6.063483 9.975026 13.459734 7.382067 8.796514 29 C 6.277297 9.418550 12.211540 6.036935 8.005017 30 C 6.748448 10.301274 13.393912 7.206395 8.916886 31 C 8.171240 11.689607 14.646407 8.435232 10.171795 32 H 2.788485 2.392172 6.060765 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524651 2.072518 34 H 3.184651 2.297434 6.429586 3.339557 2.055341 35 H 4.386742 4.974611 6.910476 2.510325 5.181338 36 H 4.820733 3.960549 5.425671 3.092405 5.111952 37 H 3.909481 4.667871 7.042317 3.831151 5.900324 38 H 5.131472 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329413 3.892374 40 H 6.938880 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749569 5.408294 42 H 5.648140 2.990558 5.848286 4.863872 2.123803 43 H 2.442527 6.799815 11.062869 6.058483 6.586724 44 H 7.925309 5.990112 6.566873 4.655658 3.121571 45 H 4.421453 8.664858 12.603466 6.928717 7.922343 46 H 4.892312 7.451872 10.081775 3.977672 6.233394 47 H 6.760437 10.823896 14.448626 8.405983 9.670308 48 H 7.097880 9.900871 12.327857 6.218371 8.362536 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589552 10.926596 13.013922 0.000000 10 C 3.206094 2.955354 4.401924 10.343950 0.000000 11 C 2.479771 4.452521 5.824829 10.010087 1.553492 12 C 3.578128 2.420345 3.594050 10.431960 1.543457 13 C 4.636088 3.281089 4.147199 11.760151 1.526418 14 C 2.980687 5.377077 6.881294 10.012011 2.539380 15 C 1.295235 4.924584 6.456224 8.845344 2.526131 16 C 5.505273 4.074048 4.245447 12.876862 2.557954 17 C 5.434110 3.598616 4.517760 12.113401 2.540567 18 C 1.375796 6.064688 7.816654 6.845031 4.389746 19 C 6.826809 4.960229 4.705504 14.159715 3.846174 20 C 6.768902 4.565716 4.953670 13.457318 3.829718 21 C 6.083205 2.197313 1.321075 12.483448 3.520753 22 C 2.309340 6.452525 7.902717 7.752306 4.739246 23 C 7.345143 5.140582 5.021289 14.397186 4.310287 24 C 2.448478 6.838360 8.750754 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076901 4.057655 26 C 3.734518 7.966539 9.785652 4.820135 6.773417 27 C 2.820505 6.748573 8.843650 4.820528 5.594304 28 C 4.865264 8.865843 10.773480 3.501910 7.877767 29 C 4.201956 7.785074 9.922375 3.501764 6.885877 30 C 5.056010 8.788096 10.840042 2.586259 7.930625 31 C 6.448483 9.941474 12.019021 1.159561 9.250391 32 H 3.318607 4.916931 5.905594 10.905014 2.132831 33 H 3.017804 2.715224 4.196072 9.464426 2.150590 34 H 3.977661 3.295388 3.911184 11.033757 2.194109 35 H 2.727811 5.317394 7.084550 9.207431 2.809683 36 H 4.013309 5.451975 6.765727 10.959597 2.750762 37 H 3.219193 6.383881 7.831072 10.051018 3.485416 38 H 3.790006 2.022842 4.123775 9.716374 1.926985 39 H 5.191652 3.547490 4.891095 11.394722 2.708173 40 H 7.568697 5.763569 5.187534 15.010767 4.704403 41 H 7.498563 5.172981 5.592709 13.845724 4.699414 42 H 6.386689 3.221632 2.148601 13.040669 3.915745 43 H 3.348696 7.281802 8.626860 7.722536 5.747004 44 H 7.239508 2.096557 2.144253 12.324728 4.891243 45 H 4.094886 8.304339 9.957599 5.620082 7.044964 46 H 2.438862 6.064746 8.217636 5.637022 4.838456 47 H 5.828487 9.780660 11.619501 3.483735 8.844227 48 H 4.828515 7.984485 10.186915 3.483564 7.229457 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483952 17 C 3.538370 3.649125 1.392204 3.573061 4.871375 18 C 3.659973 4.400570 5.861016 4.259168 2.213808 19 C 4.437004 4.368970 2.443187 4.850221 5.816256 20 C 4.712426 4.803991 2.431738 4.633035 6.126239 21 C 4.793226 2.523263 3.432119 5.994420 5.376803 22 C 3.901955 4.473606 6.137142 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155992 6.497084 24 C 4.919798 5.544064 6.993839 5.289803 3.574038 25 C 5.581896 3.464011 3.998343 6.491607 6.157063 26 C 6.148078 6.641880 8.275833 6.581773 4.716048 27 C 5.193602 5.855039 7.017630 5.293053 4.109041 28 C 7.334701 7.787183 9.377776 7.640228 5.960082 29 C 6.551964 7.125552 8.283549 6.557383 5.490749 30 C 7.512257 8.002923 9.385556 7.633561 6.287920 31 C 8.883956 9.332423 10.683372 8.931429 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893258 4.193753 3.015019 35 H 2.153178 4.161134 3.517276 1.086992 2.720220 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560761 4.885663 40 H 5.153963 5.039861 3.415769 5.641031 6.465978 41 H 5.587574 5.716965 3.413996 5.323643 6.974720 42 H 4.944614 2.859107 3.758207 6.230437 5.516703 43 H 4.933420 5.329697 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334653 6.773793 8.533724 6.910381 4.843384 46 H 4.539676 5.299272 6.185964 4.506508 3.701972 47 H 8.272092 8.666216 10.353244 8.623260 6.853545 48 H 7.011936 7.589968 8.540399 6.864718 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410686 4.182256 6.836484 4.138220 4.804108 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715185 1.466500 9.231239 9.083483 25 C 4.525717 4.135697 7.347305 5.119577 4.766327 26 C 9.090075 9.062551 2.502876 10.450993 10.430043 27 C 8.091670 7.500127 2.474412 9.379045 8.864379 28 C 10.282302 10.051875 3.768529 11.633161 11.429286 29 C 9.407517 8.662801 3.750553 10.676337 10.014047 30 C 10.429318 9.877558 4.258803 11.740253 11.245349 31 C 11.772183 11.092173 5.685481 13.067068 12.447793 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630855 5.440121 5.704020 34 H 2.948164 4.200787 4.651006 4.234489 5.202745 35 H 4.557931 3.782474 4.044917 5.573187 4.940647 36 H 3.381481 2.936556 5.318355 4.156429 3.786627 37 H 4.560219 4.568664 4.300817 5.513712 5.517132 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353142 4.695431 7.065728 4.017378 5.210504 43 H 7.544015 8.250230 2.210283 8.889648 9.512393 44 H 5.393263 4.648678 8.085248 5.858489 5.160899 45 H 9.206333 9.448683 2.733147 10.574230 10.794306 46 H 7.338032 6.552470 2.660212 8.576790 7.901069 47 H 11.206765 11.074435 4.640932 12.568365 12.452172 48 H 9.750064 8.750498 4.615133 10.960463 10.063492 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761449 8.800995 0.000000 24 C 7.896177 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202362 8.122379 0.000000 26 C 8.912033 3.017935 11.033320 1.399095 9.211208 27 C 8.140965 3.764919 9.692027 1.398718 8.031371 28 C 9.995272 4.397660 12.129705 2.417545 10.091992 29 C 9.311929 4.943820 10.918193 2.418290 9.023426 30 C 10.180765 5.202235 12.081993 2.792497 10.010085 31 C 11.436000 6.605465 13.346896 4.219194 11.123351 32 H 4.767361 4.221349 4.829374 5.677517 5.908336 33 H 3.238354 3.780923 6.088336 4.661796 3.880025 34 H 2.642350 4.406191 5.187507 5.937289 4.126707 35 H 6.316048 4.846364 5.701780 4.825972 6.494117 36 H 5.972488 5.788610 4.296798 6.344103 6.424781 37 H 6.863831 4.692766 5.909629 5.329512 7.510075 38 H 3.744430 5.590373 5.040450 5.599360 3.221507 39 H 4.668124 7.182934 3.363000 7.318868 4.213459 40 H 4.589898 8.502857 2.156405 9.959576 5.817656 41 H 5.635219 9.353976 2.137014 9.740750 5.274185 42 H 1.077115 6.822269 4.895842 8.238265 3.143541 43 H 7.510259 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504364 5.727431 8.732398 1.077059 45 H 9.000761 2.719392 11.276765 2.156605 9.518180 46 H 7.564445 4.027195 8.791891 2.139454 7.352872 47 H 10.826377 5.055562 13.115514 3.397027 10.980825 48 H 9.685547 5.882181 11.069357 3.398071 9.184634 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492604 8.367419 33 H 5.702843 5.015478 6.812547 6.246692 7.051502 34 H 6.926120 6.455730 8.163732 7.767731 8.539676 35 H 6.178031 4.575522 7.103506 5.757179 6.927184 36 H 7.653874 6.268794 8.694719 7.498269 8.630449 37 H 6.517003 5.459049 7.590389 6.699646 7.673561 38 H 6.893164 5.304388 7.759153 6.382729 7.540172 39 H 8.694831 6.926218 9.576349 7.996864 9.269804 40 H 11.122585 10.212829 12.353142 11.537418 12.547658 41 H 11.112822 9.388611 12.037280 10.458555 11.743534 42 H 9.189145 8.637094 10.351273 9.863150 10.662437 43 H 2.908368 4.307736 4.241356 5.305492 5.281464 44 H 9.824035 8.501928 10.603482 9.386297 10.405876 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369748 3.318823 0.000000 34 H 9.909652 2.561363 1.772647 0.000000 35 H 8.162633 3.051402 4.245837 4.686479 0.000000 36 H 9.899624 2.502526 4.719789 4.512961 1.770743 37 H 8.970893 2.478216 4.894755 4.821677 1.768294 38 H 8.712999 4.021778 2.544818 3.482210 3.454303 39 H 10.416286 4.278374 4.487961 4.651814 3.448699 40 H 13.900913 4.516141 6.118426 4.701626 6.456237 41 H 12.881489 5.765940 6.551649 6.204198 5.486982 42 H 11.963656 4.685913 3.630386 2.540571 6.708075 43 H 6.614388 5.154724 4.596221 5.166089 5.904497 44 H 11.431878 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834551 5.859178 6.894206 6.664322 46 H 4.584628 5.546046 4.577552 5.998559 3.685752 47 H 2.667699 8.937589 7.673773 8.976706 8.130986 48 H 2.667345 8.015179 6.766097 8.330139 5.952865 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792656 0.000000 39 H 3.061478 4.608895 2.381228 0.000000 40 H 4.977970 6.181906 5.966547 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493338 4.286114 42 H 6.206975 6.988945 4.556931 5.337559 4.233705 43 H 6.830314 5.665801 6.565453 8.234396 9.341078 44 H 7.102097 8.264601 3.738402 4.569287 6.585293 45 H 7.989392 6.769427 7.382064 9.192561 11.158773 46 H 5.410858 4.803439 4.449004 5.924437 9.460428 47 H 9.689963 8.521327 8.766941 10.624887 13.251719 48 H 7.718201 7.075923 6.508066 7.981008 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392853 7.468766 0.000000 44 H 5.468507 4.156261 9.291874 0.000000 45 H 11.550449 9.158587 2.244481 10.208123 0.000000 46 H 8.378212 8.119783 4.776443 7.796060 4.282053 47 H 13.082084 11.137549 4.688973 11.499904 2.448325 48 H 10.401994 10.321810 6.323698 9.439467 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194221635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796058356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1270 577. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000403 -0.000003349 -0.000002029 2 9 0.000000374 -0.000003329 -0.000000823 3 9 0.000000137 0.000000007 -0.000000510 4 8 -0.000000248 0.000001344 0.000000659 5 7 -0.000000486 -0.000001758 0.000003065 6 7 0.000000029 0.000000072 -0.000001080 7 7 -0.000000916 -0.000000283 0.000003709 8 7 -0.000000983 -0.000002328 0.000005010 9 7 -0.000000387 0.000004858 0.000000367 10 6 0.000000104 -0.000000390 0.000000002 11 6 0.000000502 -0.000000519 -0.000001666 12 6 -0.000000101 -0.000001848 0.000001365 13 6 0.000000017 -0.000000184 -0.000000169 14 6 0.000000646 0.000001002 -0.000003102 15 6 0.000000779 -0.000000931 -0.000002014 16 6 0.000000238 -0.000001777 -0.000000468 17 6 -0.000000166 0.000001406 0.000000120 18 6 0.000000212 -0.000000610 -0.000001831 19 6 0.000000270 -0.000001705 -0.000000673 20 6 -0.000000096 0.000001491 0.000000047 21 6 -0.000000622 -0.000002803 0.000003704 22 6 0.000000591 -0.000002502 -0.000001518 23 6 0.000000058 -0.000000042 -0.000000511 24 6 0.000000256 0.000000512 -0.000000999 25 6 -0.000001038 -0.000000370 0.000005369 26 6 0.000000220 -0.000000190 -0.000001039 27 6 -0.000000035 0.000002329 -0.000000627 28 6 0.000000052 0.000000919 -0.000000609 29 6 -0.000000222 0.000003413 -0.000000167 30 6 -0.000000067 0.000002804 -0.000000406 31 6 -0.000000352 0.000003844 0.000000123 32 1 0.000000642 -0.000001798 -0.000002401 33 1 -0.000000294 -0.000001603 0.000001649 34 1 0.000000030 -0.000003180 0.000000762 35 1 0.000000399 0.000002188 -0.000002585 36 1 0.000000613 0.000001329 -0.000003177 37 1 0.000000909 0.000000749 -0.000004443 38 1 -0.000000484 0.000001440 0.000001914 39 1 -0.000000272 0.000002590 0.000000493 40 1 0.000000408 -0.000002928 -0.000000999 41 1 -0.000000247 0.000002756 0.000000249 42 1 -0.000000380 -0.000004183 0.000003064 43 1 0.000000707 -0.000003378 -0.000001554 44 1 -0.000001374 0.000000420 0.000006197 45 1 0.000000403 -0.000001587 -0.000001331 46 1 -0.000000032 0.000002848 -0.000000512 47 1 0.000000148 0.000000394 -0.000000700 48 1 -0.000000345 0.000004859 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000057 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= -7.73D-12 DEPred=-6.72D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.01D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00247 0.00351 0.00410 0.00616 Eigenvalues --- 0.00817 0.01001 0.01331 0.01381 0.01605 Eigenvalues --- 0.01738 0.01857 0.01925 0.02112 0.02120 Eigenvalues --- 0.02180 0.02188 0.02201 0.02224 0.02227 Eigenvalues --- 0.02232 0.02242 0.02256 0.02262 0.02284 Eigenvalues --- 0.02296 0.02315 0.02320 0.02332 0.02426 Eigenvalues --- 0.02511 0.02522 0.02541 0.03250 0.04031 Eigenvalues --- 0.04601 0.04946 0.05178 0.05273 0.05563 Eigenvalues --- 0.05672 0.05752 0.05987 0.06343 0.06404 Eigenvalues --- 0.07490 0.08208 0.08471 0.09295 0.12756 Eigenvalues --- 0.15011 0.15441 0.15655 0.15974 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16028 0.16060 0.16077 0.16583 0.17104 Eigenvalues --- 0.17922 0.19356 0.20092 0.21949 0.22171 Eigenvalues --- 0.22709 0.22860 0.23071 0.23937 0.24052 Eigenvalues --- 0.24347 0.24523 0.24731 0.24975 0.25077 Eigenvalues --- 0.25163 0.25801 0.26041 0.26631 0.27709 Eigenvalues --- 0.28383 0.29310 0.29455 0.30246 0.31201 Eigenvalues --- 0.32375 0.33607 0.33947 0.34699 0.34954 Eigenvalues --- 0.34985 0.35037 0.35205 0.35411 0.35856 Eigenvalues --- 0.35932 0.35940 0.35975 0.36027 0.36076 Eigenvalues --- 0.36163 0.36288 0.36473 0.36524 0.36618 Eigenvalues --- 0.37846 0.41499 0.41999 0.42334 0.42922 Eigenvalues --- 0.43554 0.45002 0.45600 0.46292 0.46911 Eigenvalues --- 0.47138 0.47378 0.47987 0.48160 0.48277 Eigenvalues --- 0.48510 0.49867 0.50573 0.51239 0.52536 Eigenvalues --- 0.53429 0.53681 0.55737 0.57384 0.61229 Eigenvalues --- 0.65743 0.66349 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.35166856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02532561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 0.00000 0.00000 -0.00000 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3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.801899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746631 -1.564545 2.599829 2 9 0 -3.557521 -0.954987 1.730050 3 9 0 -6.923280 -0.957151 -1.512515 4 8 0 -0.782784 0.322857 -1.210370 5 7 0 -2.190318 1.985944 0.815433 6 7 0 1.565145 -1.041408 0.233780 7 7 0 -1.982463 2.729220 -0.292441 8 7 0 -3.806104 3.454680 0.810865 9 7 0 8.666820 0.761315 -1.745553 10 6 0 -1.503950 -0.181636 -0.113380 11 6 0 -0.863042 -1.543064 0.272742 12 6 0 -1.380805 0.813986 1.059578 13 6 0 -2.968590 -0.394113 -0.487056 14 6 0 -0.774472 -2.470777 -0.935658 15 6 0 0.493392 -1.361060 0.887080 16 6 0 -3.929601 -0.773001 0.443065 17 6 0 -3.407212 -0.213489 -1.795956 18 6 0 2.658291 -0.932636 1.062041 19 6 0 -5.260553 -0.968908 0.133974 20 6 0 -4.733966 -0.399576 -2.159411 21 6 0 -3.286120 2.421673 1.449420 22 6 0 2.398950 -1.179832 2.382887 23 6 0 -5.637169 -0.774490 -1.182771 24 6 0 3.955675 -0.572923 0.480642 25 6 0 -2.976484 3.597026 -0.247276 26 6 0 5.120949 -0.528950 1.253732 27 6 0 4.036800 -0.265148 -0.881381 28 6 0 6.332979 -0.185463 0.687587 29 6 0 5.244137 0.078960 -1.459214 30 6 0 6.400935 0.120986 -0.675748 31 6 0 7.650926 0.474410 -1.265732 32 1 0 -1.516420 -1.984733 1.025765 33 1 0 -0.338452 1.115713 1.145007 34 1 0 -1.705065 0.377068 1.998851 35 1 0 -0.101384 -2.047733 -1.676966 36 1 0 -1.756110 -2.607105 -1.386254 37 1 0 -0.393846 -3.444469 -0.632716 38 1 0 -1.026627 1.259019 -1.300794 39 1 0 -2.679438 0.074267 -2.539682 40 1 0 -5.971770 -1.258475 0.891810 41 1 0 -5.066954 -0.258581 -3.176642 42 1 0 -3.653585 1.968047 2.354610 43 1 0 3.073654 -1.158535 3.221161 44 1 0 -3.098468 4.356351 -1.001333 45 1 0 5.086097 -0.769341 2.306707 46 1 0 3.136985 -0.299243 -1.476935 47 1 0 7.227859 -0.155157 1.291861 48 1 0 5.297925 0.315822 -2.511913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433261 0.000000 3 F 8.723981 4.673603 0.000000 4 O 4.518740 4.240061 6.279761 0.000000 5 N 4.941226 3.369695 6.040039 2.975044 0.000000 6 N 2.557699 5.337415 8.666602 3.075640 4.858671 7 N 5.852316 4.488281 6.284074 2.841198 1.350203 8 N 7.008595 4.511303 5.880402 4.799392 2.183568 9 N 9.328524 12.824197 15.686257 9.474898 11.222113 10 C 3.786695 2.865914 5.650499 1.406407 2.456053 11 C 2.829637 3.119262 6.344834 2.384894 3.809208 12 C 3.543412 2.883902 6.361730 2.398229 1.445131 13 C 4.970074 2.361562 4.124093 2.411426 2.822562 14 C 3.954071 4.141133 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805653 2.977163 4.290672 16 C 5.210117 1.351995 3.580547 3.719839 3.282611 17 C 6.196990 3.606263 3.605012 2.741933 3.624594 18 C 2.533484 6.251644 9.921464 4.310582 5.664621 19 C 6.520851 2.334089 2.340026 4.850395 4.315308 20 C 7.351494 4.101269 2.349992 4.127278 4.583726 21 C 5.785884 3.399154 5.780868 4.212624 1.338873 22 C 1.710329 5.996358 10.105826 5.029215 5.791410 23 C 7.462248 3.583579 1.340216 4.976945 4.847019 24 C 3.971426 7.625949 11.066705 5.110278 6.665817 25 C 6.972045 4.996823 6.157804 4.057099 2.083985 26 C 4.692450 8.701967 12.365230 6.453793 7.744121 27 C 4.963110 8.060345 11.000025 4.866455 6.835466 28 C 6.063482 9.975013 13.459731 7.382054 8.796474 29 C 6.277300 9.418580 12.211569 6.036986 8.005106 30 C 6.748450 10.301283 13.393927 7.206414 8.916912 31 C 8.171242 11.689619 14.646425 8.435254 10.171827 32 H 2.788483 2.392172 6.060769 3.295981 4.032946 33 H 3.236927 3.872012 7.397239 2.524649 2.072517 34 H 3.184627 2.297437 6.429587 3.339557 2.055342 35 H 4.386750 4.974609 6.910476 2.510322 5.181336 36 H 4.820737 3.960546 5.425674 3.092406 5.111953 37 H 3.909495 4.667871 7.042322 3.831149 5.900324 38 H 5.131454 4.526949 6.302916 0.971615 2.522105 39 H 6.390480 4.478952 4.486545 2.329413 3.892370 40 H 6.938871 2.573587 2.603256 5.817675 4.983118 41 H 8.298851 5.180636 2.589066 4.749569 5.408289 42 H 5.648119 2.990558 5.848277 4.863870 2.123803 43 H 2.442526 6.799803 11.062862 6.058474 6.586704 44 H 7.925287 5.990116 6.566871 4.655659 3.121571 45 H 4.421451 8.664821 12.603446 6.928672 7.922228 46 H 4.892319 7.451923 10.081817 3.977770 6.233553 47 H 6.760434 10.823870 14.448614 8.405954 9.670231 48 H 7.097884 9.900916 12.327899 6.218448 8.362674 6 7 8 9 10 6 N 0.000000 7 N 5.203851 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589556 10.926638 13.013966 0.000000 10 C 3.206099 2.955355 4.401923 10.343970 0.000000 11 C 2.479772 4.452521 5.824828 10.010093 1.553492 12 C 3.578135 2.420345 3.594050 10.431985 1.543457 13 C 4.636092 3.281088 4.147196 11.760171 1.526418 14 C 2.980685 5.377076 6.881292 10.012010 2.539380 15 C 1.295235 4.924583 6.456223 8.845347 2.526131 16 C 5.505277 4.074048 4.245446 12.876878 2.557953 17 C 5.434115 3.598611 4.517752 12.113424 2.540567 18 C 1.375797 6.064685 7.816651 6.845033 4.389746 19 C 6.826813 4.960228 4.705500 14.159733 3.846174 20 C 6.768907 4.565711 4.953660 13.457340 3.829718 21 C 6.083213 2.197314 1.321075 12.483486 3.520752 22 C 2.309340 6.452507 7.902699 7.752307 4.739238 23 C 7.345147 5.140579 5.021281 14.397206 4.310287 24 C 2.448480 6.838369 8.750762 5.378757 5.505767 25 C 6.509446 1.320305 1.352107 12.076946 4.057656 26 C 3.734522 7.966478 9.785586 4.820135 6.773397 27 C 2.820505 6.748675 8.843753 4.820529 5.594347 28 C 4.865268 8.865800 10.773432 3.501910 7.877755 29 C 4.201957 7.785177 9.922480 3.501765 6.885918 30 C 5.056014 8.788127 10.840073 2.586259 7.930640 31 C 6.448487 9.941511 12.019060 1.159561 9.250409 32 H 3.318606 4.916932 5.905594 10.905016 2.132831 33 H 3.017812 2.715222 4.196072 9.464453 2.150590 34 H 3.977666 3.295389 3.911185 11.033776 2.194110 35 H 2.727812 5.317392 7.084546 9.207435 2.809682 36 H 4.013309 5.451975 6.765725 10.959600 2.750763 37 H 3.219186 6.383880 7.831071 10.051005 3.485415 38 H 3.790009 2.022842 4.123775 9.716400 1.926986 39 H 5.191658 3.547485 4.891087 11.394747 2.708173 40 H 7.568699 5.763570 5.187532 15.010782 4.704403 41 H 7.498569 5.172974 5.592697 13.845749 4.699414 42 H 6.386696 3.221632 2.148601 13.040703 3.915744 43 H 3.348696 7.281782 8.626838 7.722537 5.746995 44 H 7.239516 2.096557 2.144253 12.324779 4.891244 45 H 4.094893 8.304218 9.957466 5.620080 7.044923 46 H 2.438860 6.064929 8.217813 5.637022 4.838532 47 H 5.828492 9.780576 11.619407 3.483735 8.844201 48 H 4.828514 7.984647 10.187081 3.483566 7.229518 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524409 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839031 4.483952 17 C 3.538372 3.649124 1.392204 3.573064 4.871376 18 C 3.659973 4.400567 5.861015 4.259171 2.213809 19 C 4.437005 4.368970 2.443187 4.850222 5.816256 20 C 4.712428 4.803989 2.431738 4.633038 6.126240 21 C 4.793226 2.523264 3.432116 5.994418 5.376802 22 C 3.901954 4.473590 6.137134 4.769684 2.429287 23 C 5.049901 5.066361 2.783885 5.155994 6.497085 24 C 4.919799 5.544069 6.993844 5.289805 3.574039 25 C 5.581897 3.464011 3.998343 6.491607 6.157063 26 C 6.148082 6.641835 8.275818 6.581801 4.716050 27 C 5.193604 5.855109 7.017665 5.293022 4.109042 28 C 7.334705 7.787152 9.377767 7.640251 5.960085 29 C 6.551967 7.125618 8.283585 6.557357 5.490750 30 C 7.512261 8.002943 9.385571 7.633561 6.287922 31 C 8.883961 9.332446 10.683389 8.931428 7.696354 32 H 1.090422 2.802207 2.632013 2.152651 2.108920 33 H 2.846951 1.088502 3.443955 4.169195 2.625432 34 H 2.715762 1.085484 2.893260 4.193754 3.015019 35 H 2.153177 4.161133 3.517274 1.086992 2.720222 36 H 2.163798 4.222181 2.678805 1.088686 3.432336 37 H 2.157624 4.687471 3.994395 1.088451 2.727189 38 H 3.217832 2.427932 2.676984 3.756100 3.736585 39 H 3.718169 3.897218 2.125150 3.560765 4.885664 40 H 5.153963 5.039861 3.415769 5.641031 6.465977 41 H 5.587577 5.716962 3.413996 5.323648 6.974721 42 H 4.944614 2.859108 3.758203 6.230436 5.516704 43 H 4.933418 5.329679 7.130493 5.814567 3.485212 44 H 6.436108 4.443655 4.779985 7.212139 7.011159 45 H 6.334660 6.773704 8.533691 6.910432 4.843388 46 H 4.539678 5.299397 6.186025 4.506443 3.701974 47 H 8.272096 8.666158 10.353223 8.623296 6.853547 48 H 7.011938 7.590069 8.540452 6.864671 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410683 4.182249 6.836481 4.138215 4.804098 22 C 6.631665 7.218591 1.368575 7.985618 8.492335 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887903 7.715192 1.466500 9.231243 9.083489 25 C 4.525719 4.135693 7.347302 5.119578 4.766322 26 C 9.090060 9.062540 2.502876 10.450981 10.430034 27 C 8.091701 7.500162 2.474412 9.379073 8.864410 28 C 10.282292 10.051870 3.768530 11.633154 11.429283 29 C 9.407549 8.662838 3.750554 10.676367 10.014081 30 C 10.429330 9.877575 4.258805 11.740266 11.245366 31 C 11.772197 11.092194 5.685483 13.067083 12.447814 32 H 2.762476 3.830732 4.305397 3.980669 4.796943 33 H 4.117804 4.453462 3.630852 5.440120 5.704017 34 H 2.948167 4.200788 4.651002 4.234491 5.202745 35 H 4.557929 3.782474 4.044923 5.573185 4.940647 36 H 3.381480 2.936561 5.318358 4.156429 3.786632 37 H 4.560220 4.568668 4.300819 5.513715 5.517138 38 H 3.949356 2.842648 4.895402 4.994833 4.151207 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353138 4.695423 7.065726 4.017372 5.210494 43 H 7.544006 8.250224 2.210284 8.889640 9.512386 44 H 5.393266 4.648675 8.085244 5.858491 5.160895 45 H 9.206301 9.448656 2.733148 10.574203 10.794283 46 H 7.338084 6.552529 2.660213 8.576837 7.901120 47 H 11.206743 11.074419 4.640932 12.568347 12.452159 48 H 9.750111 8.750552 4.615134 10.960507 10.063542 21 22 23 24 25 21 C 0.000000 22 C 6.794279 0.000000 23 C 4.761441 8.800990 0.000000 24 C 7.896185 2.531850 9.738081 0.000000 25 C 2.087129 7.657116 5.202360 8.122387 0.000000 26 C 8.911974 3.017932 11.033310 1.399095 9.211141 27 C 8.141057 3.764922 9.692056 1.398718 8.031478 28 C 9.995230 4.397658 12.129700 2.417546 10.091942 29 C 9.312022 4.943823 10.918224 2.418290 9.023536 30 C 10.180793 5.202236 12.082007 2.792499 10.010117 31 C 11.436034 6.605467 13.346914 4.219196 11.123392 32 H 4.767361 4.221347 4.829377 5.677516 5.908337 33 H 3.238355 3.780906 6.088334 4.661802 3.880023 34 H 2.642351 4.406174 5.187508 5.937291 4.126708 35 H 6.316045 4.846372 5.701780 4.825977 6.494114 36 H 5.972486 5.788614 4.296801 6.344106 6.424782 37 H 6.863830 4.692776 5.909634 5.329509 7.510075 38 H 3.744430 5.590356 5.040455 5.599362 3.221509 39 H 4.668117 7.182930 3.363000 7.318875 4.213454 40 H 4.589895 8.502850 2.156405 9.959578 5.817658 41 H 5.635209 9.353972 2.137014 9.740758 5.274178 42 H 1.077115 6.822253 4.895833 8.238272 3.143541 43 H 7.510238 1.076282 9.768344 2.937916 8.440947 44 H 3.128000 8.504345 5.727430 8.732407 1.077059 45 H 9.000640 2.719386 11.276742 2.156606 9.518046 46 H 7.564603 4.027202 8.791937 2.139453 7.353059 47 H 10.826294 5.055557 13.115499 3.397028 10.980731 48 H 9.685690 5.882185 11.069403 3.398071 9.184810 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782949 1.382014 2.421621 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798966 6.118206 8.060075 7.492602 8.367420 33 H 5.702788 5.015562 6.812510 6.246769 7.051523 34 H 6.926077 6.455788 8.163701 7.767786 8.539690 35 H 6.178062 4.575493 7.103533 5.757155 6.927188 36 H 7.653900 6.268770 8.694742 7.498249 8.630452 37 H 6.517047 5.458988 7.590421 6.699590 7.673551 38 H 6.893121 5.304459 7.759123 6.382799 7.540191 39 H 8.694820 6.926257 9.576346 7.996905 9.269823 40 H 11.122572 10.212854 12.353134 11.537445 12.547669 41 H 11.112816 9.388643 12.037279 10.458590 11.743553 42 H 9.189090 8.637178 10.351234 9.863234 10.662462 43 H 2.908362 4.307742 4.241352 5.305497 5.281466 44 H 9.823966 8.502041 10.603430 9.386415 10.405911 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383108 1.079591 3.861668 2.140898 3.387015 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863294 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369773 3.318824 0.000000 34 H 9.909670 2.561364 1.772647 0.000000 35 H 8.162637 3.051401 4.245835 4.686479 0.000000 36 H 9.899626 2.502526 4.719789 4.512963 1.770743 37 H 8.970880 2.478217 4.894755 4.821679 1.768294 38 H 8.713023 4.021779 2.544811 3.482208 3.454300 39 H 10.416309 4.278377 4.487957 4.651814 3.448700 40 H 13.900926 4.516142 6.118427 4.701629 6.456235 41 H 12.881511 5.765944 6.551645 6.204198 5.486983 42 H 11.963688 4.685913 3.630389 2.540573 6.708072 43 H 6.614389 5.154721 4.596204 5.166070 5.904505 44 H 11.431923 6.842613 4.767200 5.174685 7.102907 45 H 4.570295 6.834561 5.859070 6.894121 6.664375 46 H 4.584628 5.546040 4.577701 5.998661 3.685683 47 H 2.667700 8.937594 7.673705 8.976650 8.131026 48 H 2.667346 8.015174 6.766213 8.330223 5.952820 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935272 4.792655 0.000000 39 H 3.061485 4.608900 2.381233 0.000000 40 H 4.977969 6.181908 5.966551 4.938703 0.000000 41 H 4.436524 6.201562 4.705971 2.493338 4.286114 42 H 6.206972 6.988945 4.556931 5.337553 4.233699 43 H 6.830318 5.665811 6.565436 8.234391 9.341069 44 H 7.102099 8.264602 3.738404 4.569283 6.585296 45 H 7.989439 6.769512 7.381985 9.192535 11.158746 46 H 5.410806 4.803324 4.449142 5.924502 9.460470 47 H 9.689998 8.521383 8.766886 10.624872 13.251701 48 H 7.718162 7.075834 6.508178 7.981068 11.877279 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392848 7.468747 0.000000 44 H 5.468500 4.156261 9.291852 0.000000 45 H 11.550430 9.158473 2.244465 10.207985 0.000000 46 H 8.378262 8.119926 4.776453 7.796258 4.282053 47 H 13.082073 11.137472 4.688965 11.499804 2.448323 48 H 10.402044 10.321940 6.323705 9.439658 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900697 0.0620353 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191840831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793677485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2388 762. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000715 -0.000003292 -0.000002018 2 9 0.000000385 -0.000003343 -0.000000942 3 9 0.000000256 0.000000014 -0.000000446 4 8 -0.000000093 0.000001326 0.000000532 5 7 -0.000000429 -0.000002225 0.000002570 6 7 0.000000598 0.000000156 -0.000001648 7 7 -0.000000482 -0.000000022 0.000004324 8 7 -0.000000871 -0.000001952 0.000004981 9 7 -0.000000289 0.000004796 0.000000265 10 6 0.000000167 -0.000000066 -0.000000005 11 6 0.000000333 -0.000000685 -0.000001800 12 6 -0.000000302 -0.000001497 0.000001416 13 6 -0.000000071 -0.000000253 -0.000000089 14 6 0.000000571 0.000000819 -0.000003224 15 6 0.000000233 -0.000000925 -0.000001487 16 6 -0.000000010 -0.000001841 -0.000000415 17 6 -0.000000145 0.000001367 0.000000050 18 6 0.000000043 -0.000000816 -0.000001046 19 6 0.000000659 -0.000001649 -0.000000486 20 6 -0.000000112 0.000001472 0.000000035 21 6 -0.000000476 -0.000002691 0.000003807 22 6 0.000000683 -0.000002379 -0.000001677 23 6 -0.000000158 -0.000000060 -0.000000660 24 6 0.000000290 0.000000498 -0.000000836 25 6 -0.000001649 -0.000000749 0.000005193 26 6 0.000000414 -0.000000207 -0.000000893 27 6 -0.000000001 0.000002468 -0.000001006 28 6 0.000000120 0.000000840 -0.000000537 29 6 -0.000000263 0.000003477 -0.000000228 30 6 -0.000000043 0.000002729 -0.000000377 31 6 -0.000000582 0.000003948 0.000000320 32 1 0.000000584 -0.000001809 -0.000002392 33 1 -0.000000267 -0.000001621 0.000001751 34 1 0.000000044 -0.000003212 0.000000667 35 1 0.000000455 0.000002232 -0.000002646 36 1 0.000000671 0.000001359 -0.000003130 37 1 0.000000894 0.000000756 -0.000004416 38 1 -0.000000646 0.000001341 0.000001941 39 1 -0.000000260 0.000002632 0.000000518 40 1 0.000000366 -0.000002926 -0.000001018 41 1 -0.000000252 0.000002757 0.000000186 42 1 -0.000000395 -0.000004230 0.000003072 43 1 0.000000576 -0.000003442 -0.000001817 44 1 -0.000001314 0.000000385 0.000006195 45 1 0.000000378 -0.000001618 -0.000001378 46 1 -0.000000048 0.000002902 -0.000000522 47 1 0.000000105 0.000000327 -0.000000718 48 1 -0.000000379 0.000004910 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000085 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= 3.68D-11 DEPred=-2.80D-11 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.15D-04 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00263 0.00343 0.00399 0.00624 Eigenvalues --- 0.00821 0.01002 0.01320 0.01405 0.01605 Eigenvalues --- 0.01747 0.01857 0.01923 0.02113 0.02120 Eigenvalues --- 0.02180 0.02188 0.02203 0.02223 0.02228 Eigenvalues --- 0.02231 0.02242 0.02256 0.02264 0.02284 Eigenvalues --- 0.02295 0.02315 0.02320 0.02332 0.02439 Eigenvalues --- 0.02523 0.02525 0.02543 0.03249 0.04017 Eigenvalues --- 0.04618 0.04945 0.05180 0.05287 0.05562 Eigenvalues --- 0.05672 0.05751 0.05998 0.06368 0.06402 Eigenvalues --- 0.07497 0.08169 0.08509 0.09274 0.12762 Eigenvalues --- 0.14998 0.15356 0.15643 0.15975 0.15988 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16028 0.16061 0.16078 0.16599 0.17105 Eigenvalues --- 0.17854 0.19299 0.20055 0.21867 0.22159 Eigenvalues --- 0.22631 0.22842 0.23078 0.23922 0.24041 Eigenvalues --- 0.24325 0.24483 0.24735 0.24976 0.25078 Eigenvalues --- 0.25162 0.25811 0.26126 0.26619 0.27640 Eigenvalues --- 0.28334 0.29189 0.29491 0.30186 0.31104 Eigenvalues --- 0.32376 0.33466 0.33964 0.34693 0.34954 Eigenvalues --- 0.34986 0.35033 0.35202 0.35404 0.35860 Eigenvalues --- 0.35934 0.35939 0.35974 0.36026 0.36074 Eigenvalues --- 0.36163 0.36284 0.36480 0.36512 0.36602 Eigenvalues --- 0.37772 0.41526 0.41996 0.42332 0.42926 Eigenvalues --- 0.43550 0.45008 0.45449 0.46286 0.46893 Eigenvalues --- 0.47117 0.47371 0.48015 0.48173 0.48290 Eigenvalues --- 0.48518 0.49849 0.50461 0.51191 0.52400 Eigenvalues --- 0.53448 0.53679 0.55745 0.57360 0.61129 Eigenvalues --- 0.65742 0.66298 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.15725891D-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: 0.41804 0.58196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.657653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564563 2.599835 2 9 0 -3.557520 -0.954961 1.730059 3 9 0 -6.923284 -0.957153 -1.512500 4 8 0 -0.782783 0.322835 -1.210382 5 7 0 -2.190304 1.985949 0.815409 6 7 0 1.565140 -1.041410 0.233788 7 7 0 -1.982453 2.729210 -0.292476 8 7 0 -3.806077 3.454698 0.810839 9 7 0 8.666801 0.761361 -1.745545 10 6 0 -1.503947 -0.181643 -0.113385 11 6 0 -0.863045 -1.543070 0.272750 12 6 0 -1.380796 0.813990 1.059563 13 6 0 -2.968590 -0.394119 -0.487055 14 6 0 -0.774476 -2.470795 -0.935641 15 6 0 0.493389 -1.361066 0.887089 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407212 -0.213511 -1.795957 18 6 0 2.658288 -0.932645 1.062047 19 6 0 -5.260554 -0.968895 0.133986 20 6 0 -4.733968 -0.399598 -2.159408 21 6 0 -3.286095 2.421696 1.449403 22 6 0 2.398952 -1.179851 2.382892 23 6 0 -5.637171 -0.774494 -1.182761 24 6 0 3.955670 -0.572924 0.480648 25 6 0 -2.976469 3.597023 -0.247313 26 6 0 5.120958 -0.529023 1.253721 27 6 0 4.036777 -0.265067 -0.881358 28 6 0 6.332985 -0.185523 0.687577 29 6 0 5.244111 0.079055 -1.459190 30 6 0 6.400923 0.121010 -0.675741 31 6 0 7.650910 0.474447 -1.265724 32 1 0 -1.516427 -1.984730 1.025776 33 1 0 -0.338441 1.115712 1.144988 34 1 0 -1.705057 0.377082 1.998840 35 1 0 -0.101383 -2.047761 -1.676950 36 1 0 -1.756113 -2.607122 -1.386239 37 1 0 -0.393857 -3.444486 -0.632688 38 1 0 -1.026628 1.258996 -1.300819 39 1 0 -2.679439 0.074231 -2.539688 40 1 0 -5.971772 -1.258447 0.891827 41 1 0 -5.066957 -0.258616 -3.176640 42 1 0 -3.653554 1.968084 2.354602 43 1 0 3.073657 -1.158555 3.221164 44 1 0 -3.098454 4.356339 -1.001380 45 1 0 5.086118 -0.769484 2.306681 46 1 0 3.136950 -0.299108 -1.476898 47 1 0 7.227877 -0.155274 1.291836 48 1 0 5.297885 0.315981 -2.511875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941246 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337410 8.666600 3.075636 4.858656 7 N 5.852338 4.488274 6.284070 2.841197 1.350203 8 N 7.008613 4.511302 5.880417 4.799397 2.183568 9 N 9.328522 12.824180 15.686247 9.474880 11.222069 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809208 12 C 3.543431 2.883900 6.361732 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141140 6.358594 2.807120 4.993326 15 C 1.743285 4.157568 7.805651 2.977166 4.290670 16 C 5.210122 1.351995 3.580547 3.719840 3.282610 17 C 6.196996 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251640 9.921462 4.310584 5.664615 19 C 6.520853 2.334089 2.340026 4.850395 4.315307 20 C 7.351498 4.101269 2.349992 4.127278 4.583731 21 C 5.785901 3.399155 5.780885 4.212629 1.338873 22 C 1.710330 5.996358 10.105827 5.029226 5.791421 23 C 7.462251 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625942 11.066702 5.110274 6.665799 25 C 6.972066 4.996817 6.157805 4.057101 2.083985 26 C 4.692450 8.701970 12.365234 6.453806 7.744142 27 C 4.963109 8.060322 11.000012 4.866420 6.835395 28 C 6.063482 9.975013 13.459733 7.382061 8.796481 29 C 6.277298 9.418556 12.211554 6.036951 8.005033 30 C 6.748448 10.301270 13.393920 7.206400 8.916877 31 C 8.171240 11.689603 14.646416 8.435237 10.171786 32 H 2.788483 2.392174 6.060764 3.295981 4.032946 33 H 3.236949 3.872010 7.397240 2.524651 2.072518 34 H 3.184645 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974616 6.910484 2.510322 5.181337 36 H 4.820731 3.960556 5.425678 3.092401 5.111953 37 H 3.909480 4.667876 7.042322 3.831149 5.900324 38 H 5.131475 4.526946 6.302910 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329413 3.892376 40 H 6.938873 2.573587 2.603255 5.817675 4.983116 41 H 8.298855 5.180637 2.589067 4.749569 5.408295 42 H 5.648131 2.990564 5.848301 4.863876 2.123803 43 H 2.442527 6.799805 11.062864 6.058486 6.586718 44 H 7.925309 5.990109 6.566868 4.655660 3.121571 45 H 4.421451 8.664835 12.603456 6.928701 7.922286 46 H 4.892315 7.451889 10.081795 3.977707 6.233441 47 H 6.760435 10.823877 14.448621 8.405971 9.670260 48 H 7.097882 9.900883 12.327879 6.218396 8.362570 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589554 10.926594 13.013910 0.000000 10 C 3.206092 2.955352 4.401928 10.343951 0.000000 11 C 2.479771 4.452519 5.824831 10.010090 1.553492 12 C 3.578121 2.420345 3.594050 10.431951 1.543457 13 C 4.636088 3.281084 4.147205 11.760156 1.526418 14 C 2.980690 5.377074 6.881299 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845345 2.526131 16 C 5.505273 4.074042 4.245451 12.876864 2.557954 17 C 5.434112 3.598611 4.517769 12.113411 2.540567 18 C 1.375796 6.064684 7.816643 6.845032 4.389744 19 C 6.826809 4.960222 4.705508 14.159720 3.846174 20 C 6.768905 4.565710 4.953680 13.457329 3.829719 21 C 6.083198 2.197313 1.321075 12.483434 3.520757 22 C 2.309340 6.452523 7.902707 7.752305 4.739244 23 C 7.345144 5.140575 5.021296 14.397194 4.310287 24 C 2.448479 6.838356 8.750742 5.378756 5.505760 25 C 6.509434 1.320305 1.352107 12.076896 4.057656 26 C 3.734520 7.966508 9.785608 4.820135 6.773405 27 C 2.820505 6.748601 8.843673 4.820528 5.594316 28 C 4.865265 8.865815 10.773439 3.501910 7.877758 29 C 4.201957 7.785099 9.922394 3.501764 6.885887 30 C 5.056012 8.788094 10.840030 2.586259 7.930625 31 C 6.448485 9.941472 12.019009 1.159561 9.250392 32 H 3.318607 4.916930 5.905597 10.905016 2.132831 33 H 3.017795 2.715226 4.196071 9.464414 2.150590 34 H 3.977652 3.295389 3.911183 11.033745 2.194109 35 H 2.727813 5.317391 7.084554 9.207439 2.809683 36 H 4.013311 5.451971 6.765734 10.959604 2.750762 37 H 3.219196 6.383879 7.831076 10.051026 3.485415 38 H 3.790006 2.022842 4.123778 9.716377 1.926985 39 H 5.191655 3.547487 4.891105 11.394735 2.708173 40 H 7.568696 5.763562 5.187536 15.010769 4.704404 41 H 7.498567 5.172975 5.592719 13.845739 4.699414 42 H 6.386680 3.221632 2.148601 13.040650 3.915750 43 H 3.348696 7.281802 8.626849 7.722535 5.747003 44 H 7.239506 2.096557 2.144254 12.324727 4.891244 45 H 4.094889 8.304287 9.957530 5.620081 7.044945 46 H 2.438862 6.064805 8.217691 5.637022 4.838481 47 H 5.828489 9.780617 11.619440 3.483735 8.844212 48 H 4.828515 7.984531 10.186958 3.483564 7.229475 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400561 5.861014 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850228 5.816255 20 C 4.712426 4.803991 2.431738 4.633038 6.126240 21 C 4.793229 2.523263 3.432126 5.994425 5.376800 22 C 3.901955 4.473599 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155998 6.497084 24 C 4.919799 5.544054 6.993840 5.289808 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641850 8.275825 6.581787 4.716048 27 C 5.193604 5.855052 7.017642 5.293047 4.109041 28 C 7.334703 7.787157 9.377770 7.640242 5.960083 29 C 6.551966 7.125562 8.283562 6.557379 5.490750 30 C 7.512259 8.002915 9.385560 7.633567 6.287921 31 C 8.883958 9.332415 10.683376 8.931435 7.696352 32 H 1.090422 2.802208 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015014 35 H 2.153178 4.161132 3.517280 1.086992 2.720220 36 H 2.163798 4.222181 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736591 39 H 3.718166 3.897221 2.125150 3.560760 4.885664 40 H 5.153965 5.039860 3.415769 5.641038 6.465976 41 H 5.587574 5.716965 3.413997 5.323646 6.974721 42 H 4.944618 2.859107 3.758218 6.230445 5.516699 43 H 4.933419 5.329691 7.130498 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334655 6.773748 8.533709 6.910403 4.843385 46 H 4.539678 5.299307 6.185987 4.506489 3.701973 47 H 8.272094 8.666179 10.353233 8.623279 6.853545 48 H 7.011938 7.589991 8.540419 6.864707 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743563 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410691 4.182266 6.836471 4.138226 4.804118 22 C 6.631667 7.218596 1.368574 7.985619 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715189 1.466500 9.231238 9.083487 25 C 4.525716 4.135699 7.347299 5.119574 4.766328 26 C 9.090064 9.062548 2.502876 10.450985 10.430041 27 C 8.091680 7.500142 2.474412 9.379055 8.864394 28 C 10.282293 10.051874 3.768529 11.633155 11.429286 29 C 9.407527 8.662817 3.750553 10.676348 10.014063 30 C 10.429319 9.877566 4.258804 11.740256 11.245359 31 C 11.772184 11.092182 5.685482 13.067071 12.447804 32 H 2.762474 3.830727 4.305397 3.980666 4.796938 33 H 4.117803 4.453465 3.630845 5.440120 5.704020 34 H 2.948164 4.200788 4.650994 4.234489 5.202745 35 H 4.557937 3.782478 4.044920 5.573194 4.940653 36 H 3.381489 2.936557 5.318357 4.156438 3.786630 37 H 4.560223 4.568666 4.300821 5.513718 5.517135 38 H 3.949351 2.842643 4.895409 4.994827 4.151202 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353153 4.695443 7.065712 4.017391 5.210518 43 H 7.544009 8.250230 2.210284 8.889641 9.512391 44 H 5.393260 4.648678 8.085244 5.858485 5.160898 45 H 9.206315 9.448672 2.733147 10.574214 10.794297 46 H 7.338051 6.552495 2.660212 8.576809 7.901093 47 H 11.206751 11.074429 4.640931 12.568353 12.452168 48 H 9.750080 8.750521 4.615134 10.960481 10.063516 21 22 23 24 25 21 C 0.000000 22 C 6.794284 0.000000 23 C 4.761457 8.800992 0.000000 24 C 7.896163 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202361 8.122372 0.000000 26 C 8.911989 3.017933 11.033315 1.399095 9.211171 27 C 8.140982 3.764921 9.692040 1.398718 8.031399 28 C 9.995232 4.397658 12.129703 2.417546 10.091957 29 C 9.311943 4.943821 10.918208 2.418290 9.023451 30 C 10.180751 5.202235 12.081999 2.792497 10.010079 31 C 11.435985 6.605465 13.346904 4.219195 11.123346 32 H 4.767365 4.221348 4.829373 5.677517 5.908337 33 H 3.238352 3.780917 6.088336 4.661784 3.880025 34 H 2.642349 4.406180 5.187508 5.937276 4.126707 35 H 6.316052 4.846366 5.701787 4.825977 6.494118 36 H 5.972496 5.788611 4.296805 6.344107 6.424783 37 H 6.863835 4.692768 5.909635 5.329518 7.510076 38 H 3.744433 5.590374 5.040449 5.599361 3.221510 39 H 4.668133 7.182936 3.363000 7.318873 4.213463 40 H 4.589903 8.502850 2.156405 9.959574 5.817652 41 H 5.635230 9.353976 2.137014 9.740756 5.274187 42 H 1.077115 6.822252 4.895857 8.238247 3.143541 43 H 7.510245 1.076282 9.768347 2.937915 8.440965 44 H 3.128000 8.504361 5.727428 8.732394 1.077059 45 H 9.000695 2.719389 11.276753 2.156605 9.518118 46 H 7.564491 4.027198 8.791912 2.139454 7.352932 47 H 10.826319 5.055559 13.115507 3.397028 10.980773 48 H 9.685580 5.882182 11.069378 3.398071 9.184683 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118209 8.060073 7.492605 8.367420 33 H 5.702807 5.015492 6.812515 6.246702 7.051490 34 H 6.926088 6.455738 8.163703 7.767736 8.539664 35 H 6.178046 4.575516 7.103521 5.757176 6.927191 36 H 7.653887 6.268789 8.694732 7.498267 8.630455 37 H 6.517027 5.459035 7.590411 6.699636 7.673568 38 H 6.893148 5.304412 7.759140 6.382750 7.540175 39 H 8.694829 6.926236 9.576351 7.996883 9.269814 40 H 11.122575 10.212837 12.353134 11.537427 12.547659 41 H 11.112822 9.388628 12.037283 10.458574 11.743546 42 H 9.189099 8.637106 10.351230 9.863158 10.662419 43 H 2.908364 4.307738 4.241353 5.305494 5.281463 44 H 9.823999 8.501960 10.603449 9.386327 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369737 3.318825 0.000000 34 H 9.909641 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899631 2.502526 4.719788 4.512963 1.770743 37 H 8.970900 2.478216 4.894753 4.821677 1.768294 38 H 8.713002 4.021778 2.544818 3.482210 3.454301 39 H 10.416298 4.278371 4.487961 4.651815 3.448701 40 H 13.900914 4.516141 6.118426 4.701626 6.456244 41 H 12.881503 5.765938 6.551649 6.204199 5.486988 42 H 11.963638 4.685918 3.630383 2.540570 6.708081 43 H 6.614387 5.154722 4.596218 5.166078 5.904498 44 H 11.431876 6.842611 4.767203 5.174685 7.102910 45 H 4.570295 6.834555 5.859124 6.894160 6.664344 46 H 4.584628 5.546045 4.577592 5.998585 3.685731 47 H 2.667699 8.937591 7.673730 8.976667 8.131006 48 H 2.667345 8.015179 6.766121 8.330155 5.952855 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061475 4.608894 2.381228 0.000000 40 H 4.977979 6.181913 5.966545 4.938703 0.000000 41 H 4.436519 6.201558 4.705965 2.493339 4.286114 42 H 6.206987 6.988952 4.556935 5.337571 4.233716 43 H 6.830314 5.665802 6.565456 8.234398 9.341070 44 H 7.102097 8.264602 3.738404 4.569290 6.585287 45 H 7.989412 6.769465 7.382035 9.192553 11.158756 46 H 5.410843 4.803404 4.449053 5.924465 9.460445 47 H 9.689981 8.521357 8.766918 10.624884 13.251706 48 H 7.718192 7.075902 6.508102 7.981035 11.877255 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392853 7.468747 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550443 9.158518 2.244472 10.208063 0.000000 46 H 8.378237 8.119822 4.776447 7.796126 4.282053 47 H 13.082083 11.137489 4.688968 11.499852 2.448324 48 H 10.402020 10.321837 6.323701 9.439523 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194349934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796186713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000798 -0.000003214 -0.000002004 2 9 0.000000416 -0.000003350 -0.000000809 3 9 0.000000118 0.000000003 -0.000000529 4 8 -0.000000246 0.000001353 0.000000628 5 7 -0.000000639 -0.000001673 0.000003009 6 7 0.000000374 0.000000185 -0.000001579 7 7 -0.000000796 -0.000000179 0.000003962 8 7 -0.000001011 -0.000002229 0.000005182 9 7 -0.000000386 0.000004830 0.000000371 10 6 -0.000000014 -0.000000250 0.000000022 11 6 0.000000416 -0.000000659 -0.000001935 12 6 -0.000000175 -0.000001810 0.000001321 13 6 0.000000054 -0.000000235 -0.000000112 14 6 0.000000589 0.000001026 -0.000003105 15 6 0.000000296 -0.000001088 -0.000001612 16 6 0.000000244 -0.000001712 -0.000000608 17 6 -0.000000124 0.000001401 0.000000168 18 6 0.000000409 -0.000000691 -0.000001093 19 6 0.000000254 -0.000001714 -0.000000711 20 6 -0.000000097 0.000001505 0.000000022 21 6 -0.000000582 -0.000002906 0.000003600 22 6 0.000000457 -0.000002480 -0.000001665 23 6 0.000000093 -0.000000078 -0.000000348 24 6 0.000000191 0.000000506 -0.000000979 25 6 -0.000001028 -0.000000588 0.000005133 26 6 0.000000239 -0.000000184 -0.000001004 27 6 -0.000000028 0.000002329 -0.000000588 28 6 0.000000083 0.000000930 -0.000000729 29 6 -0.000000101 0.000003469 -0.000000230 30 6 -0.000000093 0.000002760 -0.000000294 31 6 -0.000000354 0.000003881 0.000000109 32 1 0.000000640 -0.000001815 -0.000002366 33 1 -0.000000223 -0.000001638 0.000001653 34 1 0.000000043 -0.000003160 0.000000786 35 1 0.000000413 0.000002200 -0.000002585 36 1 0.000000607 0.000001334 -0.000003179 37 1 0.000000920 0.000000712 -0.000004414 38 1 -0.000000509 0.000001448 0.000001907 39 1 -0.000000271 0.000002608 0.000000464 40 1 0.000000420 -0.000002927 -0.000001018 41 1 -0.000000236 0.000002759 0.000000233 42 1 -0.000000380 -0.000004190 0.000003047 43 1 0.000000536 -0.000003417 -0.000001765 44 1 -0.000001388 0.000000450 0.000006203 45 1 0.000000400 -0.000001602 -0.000001363 46 1 -0.000000104 0.000002867 -0.000000565 47 1 0.000000126 0.000000366 -0.000000717 48 1 -0.000000351 0.000004868 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000026 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= -1.27D-11 DEPred=-4.66D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 1.33D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00245 0.00341 0.00405 0.00614 Eigenvalues --- 0.00823 0.01001 0.01317 0.01389 0.01605 Eigenvalues --- 0.01753 0.01857 0.01922 0.02112 0.02120 Eigenvalues --- 0.02180 0.02188 0.02204 0.02224 0.02228 Eigenvalues --- 0.02232 0.02242 0.02256 0.02263 0.02284 Eigenvalues --- 0.02296 0.02315 0.02320 0.02332 0.02434 Eigenvalues --- 0.02513 0.02527 0.02543 0.03250 0.04036 Eigenvalues --- 0.04645 0.04952 0.05182 0.05290 0.05573 Eigenvalues --- 0.05672 0.05753 0.05989 0.06385 0.06421 Eigenvalues --- 0.07508 0.08220 0.08525 0.09318 0.12775 Eigenvalues --- 0.14982 0.15448 0.15660 0.15977 0.15990 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16029 0.16063 0.16074 0.16594 0.17107 Eigenvalues --- 0.17945 0.19359 0.20203 0.21954 0.22183 Eigenvalues --- 0.22736 0.22877 0.23088 0.23964 0.24063 Eigenvalues --- 0.24362 0.24523 0.24734 0.24981 0.25073 Eigenvalues --- 0.25159 0.25819 0.26082 0.26680 0.27777 Eigenvalues --- 0.28399 0.29359 0.29503 0.30335 0.31295 Eigenvalues --- 0.32424 0.33436 0.34090 0.34711 0.34956 Eigenvalues --- 0.34986 0.35037 0.35222 0.35415 0.35873 Eigenvalues --- 0.35934 0.35942 0.35978 0.36025 0.36070 Eigenvalues --- 0.36159 0.36312 0.36488 0.36531 0.36601 Eigenvalues --- 0.37748 0.41537 0.42075 0.42347 0.42932 Eigenvalues --- 0.43551 0.44997 0.45638 0.46325 0.46870 Eigenvalues --- 0.47111 0.47382 0.48005 0.48140 0.48306 Eigenvalues --- 0.48533 0.49872 0.50317 0.51239 0.52485 Eigenvalues --- 0.53420 0.53680 0.55747 0.57377 0.61375 Eigenvalues --- 0.65787 0.66337 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.87255148D-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: 0.84212 0.15788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 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-0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.723911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564548 2.599837 2 9 0 -3.557521 -0.954972 1.730055 3 9 0 -6.923280 -0.957161 -1.512508 4 8 0 -0.782783 0.322846 -1.210376 5 7 0 -2.190314 1.985949 0.815416 6 7 0 1.565143 -1.041406 0.233788 7 7 0 -1.982459 2.729217 -0.292464 8 7 0 -3.806094 3.454691 0.810843 9 7 0 8.666810 0.761335 -1.745553 10 6 0 -1.503949 -0.181638 -0.113382 11 6 0 -0.863043 -1.543064 0.272751 12 6 0 -1.380803 0.813992 1.059570 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774472 -2.470787 -0.935642 15 6 0 0.493391 -1.361058 0.887089 16 6 0 -3.929600 -0.772996 0.443070 17 6 0 -3.407211 -0.213504 -1.795957 18 6 0 2.658291 -0.932639 1.062047 19 6 0 -5.260553 -0.968904 0.133980 20 6 0 -4.733965 -0.399593 -2.159410 21 6 0 -3.286111 2.421688 1.449405 22 6 0 2.398953 -1.179838 2.382892 23 6 0 -5.637168 -0.774498 -1.182767 24 6 0 3.955673 -0.572923 0.480646 25 6 0 -2.976480 3.597024 -0.247304 26 6 0 5.120960 -0.529014 1.253721 27 6 0 4.036784 -0.265081 -0.881362 28 6 0 6.332988 -0.185521 0.687575 29 6 0 5.244118 0.079034 -1.459196 30 6 0 6.400929 0.120998 -0.675745 31 6 0 7.650917 0.474427 -1.265730 32 1 0 -1.516423 -1.984727 1.025776 33 1 0 -0.338449 1.115718 1.144998 34 1 0 -1.705065 0.377081 1.998845 35 1 0 -0.101382 -2.047749 -1.676951 36 1 0 -1.756110 -2.607115 -1.386239 37 1 0 -0.393850 -3.444477 -0.632692 38 1 0 -1.026630 1.259006 -1.300809 39 1 0 -2.679437 0.074245 -2.539685 40 1 0 -5.971770 -1.258463 0.891818 41 1 0 -5.066953 -0.258608 -3.176643 42 1 0 -3.653574 1.968071 2.354600 43 1 0 3.073659 -1.158541 3.221165 44 1 0 -3.098464 4.356342 -1.001368 45 1 0 5.086119 -0.769463 2.306683 46 1 0 3.136958 -0.299128 -1.476904 47 1 0 7.227879 -0.155265 1.291836 48 1 0 5.297894 0.315949 -2.511884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941240 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666601 3.075638 4.858665 7 N 5.852330 4.488279 6.284074 2.841198 1.350203 8 N 7.008609 4.511304 5.880411 4.799394 2.183568 9 N 9.328523 12.824189 15.686249 9.474887 11.222093 10 C 3.786703 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344832 2.384895 3.809208 12 C 3.543425 2.883901 6.361731 2.398230 1.445131 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954067 4.141135 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290672 16 C 5.210121 1.351995 3.580547 3.719840 3.282611 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310585 5.664623 19 C 6.520854 2.334089 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583729 21 C 5.785897 3.399156 5.780877 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029223 5.791422 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625947 11.066703 5.110277 6.665813 25 C 6.972060 4.996821 6.157805 4.057099 2.083985 26 C 4.692450 8.701975 12.365235 6.453807 7.744151 27 C 4.963109 8.060329 11.000014 4.866429 6.835417 28 C 6.063482 9.975018 13.459734 7.382063 8.796494 29 C 6.277299 9.418564 12.211556 6.036961 8.005058 30 C 6.748449 10.301277 13.393921 7.206406 8.916897 31 C 8.171240 11.689611 14.646418 8.435244 10.171809 32 H 2.788484 2.392171 6.060766 3.295982 4.032945 33 H 3.236941 3.872011 7.397240 2.524651 2.072518 34 H 3.184641 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974611 6.910479 2.510323 5.181337 36 H 4.820734 3.960549 5.425674 3.092404 5.111953 37 H 3.909485 4.667871 7.042320 3.831150 5.900324 38 H 5.131468 4.526947 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938874 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180636 2.589067 4.749569 5.408292 42 H 5.648130 2.990563 5.848289 4.863873 2.123803 43 H 2.442526 6.799808 11.062866 6.058482 6.586718 44 H 7.925301 5.990114 6.566870 4.655658 3.121571 45 H 4.421451 8.664838 12.603456 6.928698 7.922288 46 H 4.892316 7.451896 10.081798 3.977720 6.233469 47 H 6.760435 10.823882 14.448622 8.405972 9.670270 48 H 7.097882 9.900892 12.327881 6.218409 8.362600 6 7 8 9 10 6 N 0.000000 7 N 5.203847 0.000000 8 N 7.028376 2.251498 0.000000 9 N 7.589554 10.926617 13.013941 0.000000 10 C 3.206096 2.955354 4.401926 10.343960 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578130 2.420345 3.594050 10.431970 1.543457 13 C 4.636090 3.281087 4.147201 11.760162 1.526418 14 C 2.980687 5.377076 6.881295 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505275 4.074047 4.245450 12.876870 2.557954 17 C 5.434113 3.598612 4.517761 12.113415 2.540567 18 C 1.375797 6.064689 7.816652 6.845032 4.389747 19 C 6.826811 4.960227 4.705506 14.159724 3.846174 20 C 6.768906 4.565712 4.953671 13.457332 3.829718 21 C 6.083208 2.197313 1.321075 12.483462 3.520754 22 C 2.309340 6.452520 7.902710 7.752305 4.739244 23 C 7.345145 5.140579 5.021290 14.397198 4.310287 24 C 2.448479 6.838366 8.750757 5.378756 5.505765 25 C 6.509441 1.320305 1.352107 12.076923 4.057655 26 C 3.734520 7.966512 9.785619 4.820134 6.773408 27 C 2.820505 6.748622 8.843698 4.820528 5.594325 28 C 4.865266 8.865824 10.773455 3.501910 7.877762 29 C 4.201956 7.785124 9.922423 3.501764 6.885897 30 C 5.056012 8.788112 10.840054 2.586259 7.930632 31 C 6.448485 9.941492 12.019037 1.159561 9.250400 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017806 2.715225 4.196072 9.464437 2.150590 34 H 3.977662 3.295388 3.911184 11.033764 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451974 6.765730 10.959599 2.750762 37 H 3.219191 6.383880 7.831074 10.051013 3.485416 38 H 3.790009 2.022842 4.123776 9.716390 1.926985 39 H 5.191656 3.547486 4.891095 11.394738 2.708173 40 H 7.568698 5.763568 5.187536 15.010774 4.704403 41 H 7.498567 5.172976 5.592708 13.845741 4.699414 42 H 6.386690 3.221632 2.148601 13.040679 3.915747 43 H 3.348696 7.281798 8.626851 7.722535 5.747002 44 H 7.239512 2.096557 2.144254 12.324754 4.891243 45 H 4.094889 8.304284 9.957534 5.620081 7.044945 46 H 2.438861 6.064833 8.217720 5.637022 4.838492 47 H 5.828489 9.780622 11.619454 3.483735 8.844215 48 H 4.828515 7.984562 10.186993 3.483564 7.229486 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400569 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850223 5.816255 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432121 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544066 6.993843 5.289804 3.574039 25 C 5.581897 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641858 8.275827 6.581786 4.716049 27 C 5.193604 5.855071 7.017648 5.293039 4.109041 28 C 7.334703 7.787168 9.377773 7.640240 5.960083 29 C 6.551966 7.125582 8.283568 6.557371 5.490750 30 C 7.512259 8.002931 9.385565 7.633562 6.287921 31 C 8.883958 9.332432 10.683381 8.931429 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718168 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641033 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516703 43 H 4.933419 5.329691 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334656 6.773751 8.533709 6.910405 4.843386 46 H 4.539678 5.299330 6.185995 4.506478 3.701973 47 H 8.272094 8.666187 10.353235 8.623278 6.853546 48 H 7.011938 7.590015 8.540426 6.864697 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182257 6.836481 4.138222 4.804108 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715191 1.466500 9.231241 9.083488 25 C 4.525718 4.135695 7.347305 5.119577 4.766325 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091685 7.500146 2.474412 9.379059 8.864397 28 C 10.282297 10.051875 3.768529 11.633158 11.429287 29 C 9.407533 8.662822 3.750553 10.676352 10.014066 30 C 10.429324 9.877569 4.258804 11.740260 11.245361 31 C 11.772190 11.092186 5.685482 13.067075 12.447806 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630854 5.440120 5.704020 34 H 2.948164 4.200787 4.651003 4.234488 5.202744 35 H 4.557932 3.782476 4.044920 5.573188 4.940649 36 H 3.381483 2.936559 5.318356 4.156432 3.786630 37 H 4.560220 4.568667 4.300818 5.513714 5.517135 38 H 3.949352 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065724 4.017382 5.210506 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393264 4.648676 8.085248 5.858489 5.160896 45 H 9.206316 9.448672 2.733147 10.574216 10.794297 46 H 7.338058 6.552501 2.660213 8.576814 7.901097 47 H 11.206754 11.074429 4.640932 12.568356 12.452169 48 H 9.750088 8.750527 4.615134 10.960486 10.063520 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761450 8.800993 0.000000 24 C 7.896178 2.531850 9.738079 0.000000 25 C 2.087128 7.657129 5.202361 8.122384 0.000000 26 C 8.912002 3.017933 11.033316 1.399095 9.211178 27 C 8.141006 3.764921 9.692043 1.398718 8.031422 28 C 9.995249 4.397659 12.129704 2.417546 10.091969 29 C 9.311970 4.943821 10.918211 2.418290 9.023479 30 C 10.180775 5.202235 12.082002 2.792498 10.010101 31 C 11.436012 6.605465 13.346907 4.219195 11.123371 32 H 4.767363 4.221348 4.829374 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661798 3.880025 34 H 2.642350 4.406184 5.187506 5.937288 4.126707 35 H 6.316049 4.846367 5.701782 4.825975 6.494116 36 H 5.972491 5.788611 4.296801 6.344105 6.424782 37 H 6.863832 4.692769 5.909633 5.329511 7.510075 38 H 3.744431 5.590370 5.040451 5.599365 3.221508 39 H 4.668124 7.182934 3.363000 7.318874 4.213457 40 H 4.589900 8.502852 2.156405 9.959577 5.817656 41 H 5.635219 9.353975 2.137014 9.740757 5.274182 42 H 1.077115 6.822259 4.895845 8.238265 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504359 5.727429 8.732404 1.077059 45 H 9.000700 2.719389 11.276754 2.156606 9.518118 46 H 7.564518 4.027199 8.791916 2.139454 7.352961 47 H 10.826334 5.055559 13.115508 3.397028 10.980782 48 H 9.685612 5.882183 11.069382 3.398071 9.184718 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702816 5.015516 6.812528 6.246727 7.051510 34 H 6.926098 6.455756 8.163715 7.767755 8.539681 35 H 6.178046 4.575509 7.103520 5.757169 6.927187 36 H 7.653887 6.268783 8.694730 7.498261 8.630451 37 H 6.517024 5.459021 7.590405 6.699621 7.673557 38 H 6.893149 5.304425 7.759143 6.382766 7.540185 39 H 8.694829 6.926240 9.576351 7.996887 9.269817 40 H 11.122578 10.212842 12.353138 11.537431 12.547663 41 H 11.112822 9.388630 12.037283 10.458576 11.743547 42 H 9.189114 8.637130 10.351249 9.863186 10.662444 43 H 2.908364 4.307739 4.241353 5.305494 5.281464 44 H 9.824005 8.501983 10.603459 9.386355 10.405895 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369758 3.318824 0.000000 34 H 9.909659 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970888 2.478217 4.894755 4.821677 1.768294 38 H 8.713014 4.021778 2.544818 3.482209 3.454301 39 H 10.416301 4.278374 4.487960 4.651813 3.448701 40 H 13.900919 4.516140 6.118426 4.701626 6.456238 41 H 12.881504 5.765941 6.551648 6.204197 5.486985 42 H 11.963666 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596216 5.166082 5.904500 44 H 11.431901 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834556 5.859126 6.894165 6.664347 46 H 4.584628 5.546044 4.577621 5.998606 3.685720 47 H 2.667699 8.937591 7.673740 8.976678 8.131006 48 H 2.667345 8.015177 6.766150 8.330177 5.952845 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061481 4.608898 2.381228 0.000000 40 H 4.977972 6.181908 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337561 4.233709 43 H 6.830315 5.665804 6.565451 8.234396 9.341072 44 H 7.102097 8.264602 3.738403 4.569285 6.585293 45 H 7.989414 6.769467 7.382031 9.192551 11.158758 46 H 5.410835 4.803385 4.449073 5.924471 9.460449 47 H 9.689980 8.521354 8.766920 10.624883 13.251709 48 H 7.718183 7.075883 6.508123 7.981041 11.877260 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392852 7.468755 0.000000 44 H 5.468503 4.156261 9.291869 0.000000 45 H 11.550442 9.158527 2.244472 10.208060 0.000000 46 H 8.378240 8.119849 4.776448 7.796155 4.282053 47 H 13.082082 11.137506 4.688968 11.499859 2.448324 48 H 10.402023 10.321868 6.323701 9.439559 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191355485 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793192237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003283 -0.000002033 2 9 0.000000391 -0.000003328 -0.000000819 3 9 0.000000129 0.000000005 -0.000000519 4 8 -0.000000208 0.000001365 0.000000635 5 7 -0.000000477 -0.000001749 0.000002961 6 7 0.000000340 0.000000162 -0.000001438 7 7 -0.000000915 -0.000000279 0.000003906 8 7 -0.000001002 -0.000002221 0.000004999 9 7 -0.000000448 0.000004831 0.000000389 10 6 0.000000035 -0.000000308 0.000000025 11 6 0.000000413 -0.000000573 -0.000001851 12 6 -0.000000200 -0.000001783 0.000001348 13 6 0.000000017 -0.000000224 -0.000000127 14 6 0.000000620 0.000001001 -0.000003102 15 6 0.000000423 -0.000001062 -0.000001681 16 6 0.000000212 -0.000001758 -0.000000542 17 6 -0.000000129 0.000001394 0.000000145 18 6 0.000000330 -0.000000675 -0.000001302 19 6 0.000000297 -0.000001698 -0.000000671 20 6 -0.000000105 0.000001493 0.000000021 21 6 -0.000000537 -0.000002865 0.000003700 22 6 0.000000505 -0.000002473 -0.000001691 23 6 0.000000058 -0.000000056 -0.000000433 24 6 0.000000195 0.000000499 -0.000000986 25 6 -0.000001055 -0.000000436 0.000005260 26 6 0.000000217 -0.000000213 -0.000001039 27 6 -0.000000055 0.000002347 -0.000000585 28 6 0.000000069 0.000000874 -0.000000576 29 6 -0.000000280 0.000003462 -0.000000265 30 6 -0.000000174 0.000002740 -0.000000247 31 6 -0.000000089 0.000003945 0.000000005 32 1 0.000000641 -0.000001813 -0.000002375 33 1 -0.000000262 -0.000001623 0.000001649 34 1 0.000000050 -0.000003178 0.000000776 35 1 0.000000420 0.000002202 -0.000002591 36 1 0.000000607 0.000001337 -0.000003177 37 1 0.000000915 0.000000727 -0.000004422 38 1 -0.000000499 0.000001435 0.000001900 39 1 -0.000000276 0.000002589 0.000000472 40 1 0.000000410 -0.000002920 -0.000001013 41 1 -0.000000238 0.000002752 0.000000235 42 1 -0.000000391 -0.000004200 0.000003096 43 1 0.000000602 -0.000003399 -0.000001691 44 1 -0.000001381 0.000000421 0.000006206 45 1 0.000000404 -0.000001615 -0.000001358 46 1 -0.000000060 0.000002886 -0.000000535 47 1 0.000000154 0.000000360 -0.000000724 48 1 -0.000000338 0.000004904 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000030 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= -4.91D-11 DEPred=-2.72D-12 R= 1.80D+01 Trust test= 1.80D+01 RLast= 2.77D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00260 0.00377 0.00396 0.00622 Eigenvalues --- 0.00819 0.01001 0.01314 0.01397 0.01606 Eigenvalues --- 0.01737 0.01859 0.01925 0.02113 0.02120 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02228 Eigenvalues --- 0.02232 0.02241 0.02256 0.02264 0.02284 Eigenvalues --- 0.02296 0.02315 0.02320 0.02332 0.02432 Eigenvalues --- 0.02514 0.02527 0.02544 0.03251 0.04026 Eigenvalues --- 0.04661 0.04950 0.05182 0.05283 0.05566 Eigenvalues --- 0.05672 0.05750 0.06000 0.06344 0.06418 Eigenvalues --- 0.07511 0.08194 0.08539 0.09292 0.12748 Eigenvalues --- 0.14951 0.15377 0.15636 0.15974 0.15988 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16029 0.16060 0.16070 0.16558 0.17111 Eigenvalues --- 0.17867 0.19322 0.20079 0.21888 0.22160 Eigenvalues --- 0.22628 0.22844 0.23068 0.23932 0.24028 Eigenvalues --- 0.24344 0.24466 0.24730 0.24978 0.25075 Eigenvalues --- 0.25171 0.25829 0.26128 0.26689 0.27648 Eigenvalues --- 0.28367 0.29253 0.29515 0.30216 0.31187 Eigenvalues --- 0.32414 0.33383 0.34106 0.34716 0.34956 Eigenvalues --- 0.34987 0.35037 0.35211 0.35414 0.35876 Eigenvalues --- 0.35935 0.35941 0.35975 0.36022 0.36071 Eigenvalues --- 0.36160 0.36297 0.36486 0.36525 0.36614 Eigenvalues --- 0.37671 0.41476 0.42067 0.42325 0.42931 Eigenvalues --- 0.43549 0.44961 0.45470 0.46321 0.46891 Eigenvalues --- 0.47110 0.47385 0.48030 0.48137 0.48317 Eigenvalues --- 0.48534 0.49842 0.50207 0.51281 0.52370 Eigenvalues --- 0.53423 0.53685 0.55723 0.57357 0.61209 Eigenvalues --- 0.65810 0.66404 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.45739767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82524227D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 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2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.473587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564587 2.599846 2 9 0 -3.557517 -0.954926 1.730071 3 9 0 -6.923286 -0.957152 -1.512482 4 8 0 -0.782778 0.322805 -1.210393 5 7 0 -2.190282 1.985955 0.815379 6 7 0 1.565134 -1.041416 0.233800 7 7 0 -1.982427 2.729202 -0.292514 8 7 0 -3.806050 3.454710 0.810789 9 7 0 8.666772 0.761427 -1.745540 10 6 0 -1.503943 -0.181654 -0.113388 11 6 0 -0.863050 -1.543080 0.272764 12 6 0 -1.380782 0.813994 1.059547 13 6 0 -2.968588 -0.394126 -0.487053 14 6 0 -0.774485 -2.470820 -0.935615 15 6 0 0.493384 -1.361077 0.887102 16 6 0 -3.929600 -0.772974 0.443083 17 6 0 -3.407210 -0.213538 -1.795957 18 6 0 2.658285 -0.932657 1.062057 19 6 0 -5.260555 -0.968876 0.134002 20 6 0 -4.733968 -0.399622 -2.159403 21 6 0 -3.286073 2.421714 1.449366 22 6 0 2.398952 -1.179872 2.382900 23 6 0 -5.637172 -0.774495 -1.182748 24 6 0 3.955662 -0.572925 0.480656 25 6 0 -2.976439 3.597020 -0.247363 26 6 0 5.120970 -0.529119 1.253705 27 6 0 4.036744 -0.264958 -0.881326 28 6 0 6.332992 -0.185603 0.687559 29 6 0 5.244072 0.079182 -1.459159 30 6 0 6.400904 0.121043 -0.675734 31 6 0 7.650886 0.474499 -1.265718 32 1 0 -1.516435 -1.984727 1.025795 33 1 0 -0.338425 1.115710 1.144964 34 1 0 -1.705042 0.377101 1.998831 35 1 0 -0.101389 -2.047799 -1.676929 36 1 0 -1.756123 -2.607146 -1.386213 37 1 0 -0.393873 -3.444510 -0.632651 38 1 0 -1.026615 1.258967 -1.300841 39 1 0 -2.679436 0.074187 -2.539694 40 1 0 -5.971773 -1.258410 0.891848 41 1 0 -5.066957 -0.258656 -3.176638 42 1 0 -3.653535 1.968114 2.354571 43 1 0 3.073660 -1.158576 3.221172 44 1 0 -3.098420 4.356327 -1.001439 45 1 0 5.086150 -0.769675 2.306643 46 1 0 3.136901 -0.298928 -1.476847 47 1 0 7.227900 -0.155429 1.291799 48 1 0 5.297827 0.316195 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518769 4.240060 6.279760 0.000000 5 N 4.941269 3.369685 6.040045 2.975045 0.000000 6 N 2.557699 5.337403 8.666596 3.075628 4.858638 7 N 5.852362 4.488270 6.284077 2.841198 1.350203 8 N 7.008637 4.511291 5.880415 4.799394 2.183568 9 N 9.328522 12.824157 15.686228 9.474849 11.222006 10 C 3.786719 2.865913 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344831 2.384896 3.809207 12 C 3.543453 2.883897 6.361733 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822565 14 C 3.954055 4.141146 6.358595 2.807119 4.993327 15 C 1.743285 4.157567 7.805650 2.977169 4.290668 16 C 5.210128 1.351995 3.580547 3.719839 3.282608 17 C 6.197003 3.606262 3.605012 2.741933 3.624605 18 C 2.533484 6.251635 9.921459 4.310584 5.664605 19 C 6.520857 2.334089 2.340026 4.850394 4.315307 20 C 7.351502 4.101269 2.349992 4.127277 4.583737 21 C 5.785924 3.399144 5.780883 4.212627 1.338873 22 C 1.710330 5.996359 10.105827 5.029235 5.791430 23 C 7.462255 3.583579 1.340215 4.976945 4.847025 24 C 3.971426 7.625931 11.066695 5.110264 6.665774 25 C 6.972091 4.996810 6.157809 4.057100 2.083985 26 C 4.692452 8.701975 12.365238 6.453820 7.744168 27 C 4.963106 8.060289 10.999989 4.866369 6.835296 28 C 6.063484 9.975012 13.459732 7.382065 8.796488 29 C 6.277296 9.418521 12.211529 6.036899 8.004932 30 C 6.748448 10.301251 13.393905 7.206376 8.916826 31 C 8.171239 11.689581 14.646399 8.435209 10.171728 32 H 2.788482 2.392177 6.060759 3.295982 4.032946 33 H 3.236978 3.872008 7.397241 2.524649 2.072517 34 H 3.184664 2.297432 6.429590 3.339557 2.055341 35 H 4.386735 4.974620 6.910488 2.510321 5.181337 36 H 4.820725 3.960566 5.425680 3.092398 5.111955 37 H 3.909463 4.667883 7.042322 3.831148 5.900324 38 H 5.131493 4.526944 6.302912 0.971615 2.522106 39 H 6.390493 4.478951 4.486545 2.329413 3.892383 40 H 6.938876 2.573588 2.603255 5.817675 4.983114 41 H 8.298858 5.180636 2.589067 4.749569 5.408302 42 H 5.648152 2.990549 5.848295 4.863873 2.123803 43 H 2.442527 6.799806 11.062865 6.058496 6.586729 44 H 7.925333 5.990103 6.566873 4.655659 3.121571 45 H 4.421454 8.664856 12.603469 6.928735 7.922362 46 H 4.892310 7.451839 10.081761 3.977617 6.233288 47 H 6.760438 10.823886 14.448627 8.405988 9.670297 48 H 7.097879 9.900836 12.327843 6.218322 8.362426 6 7 8 9 10 6 N 0.000000 7 N 5.203822 0.000000 8 N 7.028349 2.251498 0.000000 9 N 7.589552 10.926521 13.013835 0.000000 10 C 3.206083 2.955354 4.401925 10.343925 0.000000 11 C 2.479771 4.452520 5.824828 10.010086 1.553492 12 C 3.578104 2.420345 3.594050 10.431904 1.543457 13 C 4.636081 3.281088 4.147201 11.760132 1.526418 14 C 2.980696 5.377076 6.881296 10.012030 2.539380 15 C 1.295235 4.924583 6.456220 8.845343 2.526131 16 C 5.505267 4.074043 4.245443 12.876841 2.557954 17 C 5.434106 3.598621 4.517770 12.113388 2.540567 18 C 1.375796 6.064675 7.816633 6.845031 4.389740 19 C 6.826804 4.960224 4.705501 14.159699 3.846174 20 C 6.768900 4.565720 4.953680 13.457308 3.829718 21 C 6.083180 2.197313 1.321075 12.483368 3.520754 22 C 2.309341 6.452533 7.902718 7.752305 4.739250 23 C 7.345140 5.140582 5.021293 14.397174 4.310287 24 C 2.448478 6.838328 8.750715 5.378755 5.505749 25 C 6.509416 1.320305 1.352107 12.076816 4.057655 26 C 3.734517 7.966536 9.785640 4.820135 6.773415 27 C 2.820505 6.748490 8.843563 4.820529 5.594273 28 C 4.865262 8.865823 10.773451 3.501910 7.877759 29 C 4.201956 7.784983 9.922276 3.501764 6.885844 30 C 5.056009 8.788036 10.839972 2.586259 7.930603 31 C 6.448482 9.941405 12.018940 1.159561 9.250367 32 H 3.318608 4.916931 5.905594 10.905016 2.132831 33 H 3.017772 2.715224 4.196072 9.464360 2.150589 34 H 3.977635 3.295389 3.911184 11.033701 2.194110 35 H 2.727818 5.317392 7.084552 9.207448 2.809683 36 H 4.013316 5.451973 6.765732 10.959614 2.750762 37 H 3.219209 6.383880 7.831074 10.051056 3.485415 38 H 3.789993 2.022843 4.123776 9.716330 1.926986 39 H 5.191649 3.547499 4.891108 11.394710 2.708173 40 H 7.568692 5.763563 5.187527 15.010749 4.704403 41 H 7.498562 5.172987 5.592723 13.845719 4.699414 42 H 6.386662 3.221632 2.148602 13.040590 3.915746 43 H 3.348696 7.281814 8.626863 7.722535 5.747009 44 H 7.239488 2.096557 2.144254 12.324640 4.891243 45 H 4.094884 8.304368 9.957622 5.620082 7.044973 46 H 2.438863 6.064630 8.217521 5.637023 4.838410 47 H 5.828486 9.780657 11.619489 3.483735 8.844225 48 H 4.828516 7.984362 10.186787 3.483564 7.229414 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890793 3.054170 0.000000 15 C 1.500150 2.876312 3.848187 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839041 4.483950 17 C 3.538367 3.649129 1.392205 3.573060 4.871375 18 C 3.659973 4.400551 5.861011 4.259172 2.213808 19 C 4.437005 4.368970 2.443187 4.850231 5.816253 20 C 4.712423 4.803994 2.431738 4.633036 6.126238 21 C 4.793226 2.523263 3.432123 5.994423 5.376797 22 C 3.901955 4.473606 6.137142 4.769675 2.429288 23 C 5.049899 5.066364 2.783885 5.155999 6.497083 24 C 4.919797 5.544032 6.993830 5.289813 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148077 6.641869 8.275832 6.581771 4.716047 27 C 5.193602 5.854973 7.017607 5.293080 4.109040 28 C 7.334700 7.787161 9.377770 7.640232 5.960082 29 C 6.551964 7.125483 8.283525 6.557411 5.490748 30 C 7.512256 8.002875 9.385541 7.633577 6.287919 31 C 8.883955 9.332370 10.683354 8.931447 7.696350 32 H 1.090422 2.802209 2.632008 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169191 2.625428 34 H 2.715760 1.085484 2.893260 4.193754 3.015010 35 H 2.153178 4.161131 3.517282 1.086992 2.720220 36 H 2.163798 4.222182 2.678810 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676980 3.756098 3.736592 39 H 3.718162 3.897224 2.125150 3.560754 4.885663 40 H 5.153965 5.039860 3.415769 5.641043 6.465975 41 H 5.587571 5.716968 3.413997 5.323642 6.974719 42 H 4.944614 2.859106 3.758211 6.230441 5.516695 43 H 4.933420 5.329700 7.130502 5.814558 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334651 6.773807 8.533731 6.910367 4.843382 46 H 4.539676 5.299184 6.185932 4.506549 3.701972 47 H 8.272090 8.666205 10.353243 8.623258 6.853544 48 H 7.011936 7.589883 8.540367 6.864755 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618825 6.743561 0.000000 19 C 1.380345 2.780317 7.973119 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410684 4.182266 6.836461 4.138220 4.804118 22 C 6.631668 7.218600 1.368574 7.985619 8.492341 23 C 2.357782 2.379796 8.595276 1.383277 1.382086 24 C 7.887888 7.715181 1.466500 9.231230 9.083480 25 C 4.525713 4.135705 7.347290 5.119573 4.766335 26 C 9.090070 9.062554 2.502876 10.450989 10.430046 27 C 8.091648 7.500110 2.474411 9.379028 8.864367 28 C 10.282293 10.051874 3.768529 11.633154 11.429286 29 C 9.407494 8.662783 3.750552 10.676318 10.014033 30 C 10.429301 9.877548 4.258803 11.740239 11.245342 31 C 11.772163 11.092161 5.685481 13.067052 12.447785 32 H 2.762474 3.830722 4.305398 3.980664 4.796932 33 H 4.117803 4.453466 3.630833 5.440120 5.704022 34 H 2.948165 4.200792 4.650982 4.234491 5.202749 35 H 4.557941 3.782478 4.044921 5.573199 4.940653 36 H 3.381496 2.936553 5.318358 4.156444 3.786627 37 H 4.560227 4.568661 4.300826 5.513721 5.517131 38 H 3.949351 2.842647 4.895405 4.994828 4.151206 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637881 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353142 4.695441 7.065702 4.017381 5.210515 43 H 7.544011 8.250234 2.210283 8.889642 9.512394 44 H 5.393258 4.648685 8.085235 5.858484 5.160906 45 H 9.206335 9.448692 2.733146 10.574231 10.794314 46 H 7.338003 6.552444 2.660211 8.576767 7.901050 47 H 11.206760 11.074438 4.640931 12.568361 12.452176 48 H 9.750034 8.750472 4.615133 10.960440 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761455 8.800993 0.000000 24 C 7.896137 2.531850 9.738070 0.000000 25 C 2.087129 7.657141 5.202364 8.122344 0.000000 26 C 8.912018 3.017937 11.033319 1.399094 9.211203 27 C 8.140883 3.764918 9.692014 1.398718 8.031284 28 C 9.995241 4.397661 12.129702 2.417545 10.091968 29 C 9.311839 4.943819 10.918179 2.418290 9.023327 30 C 10.180700 5.202234 12.081984 2.792497 10.010019 31 C 11.435925 6.605465 13.346886 4.219194 11.123274 32 H 4.767363 4.221348 4.829368 5.677518 5.908336 33 H 3.238354 3.780928 6.088337 4.661757 3.880024 34 H 2.642350 4.406183 5.187511 5.937253 4.126708 35 H 6.316050 4.846361 5.701791 4.825980 6.494117 36 H 5.972495 5.788608 4.296807 6.344111 6.424782 37 H 6.863832 4.692761 5.909634 5.329531 7.510076 38 H 3.744431 5.590384 5.040452 5.599343 3.221509 39 H 4.668136 7.182940 3.363000 7.318866 4.213472 40 H 4.589895 8.502850 2.156405 9.959565 5.817649 41 H 5.635232 9.353978 2.137014 9.740750 5.274197 42 H 1.077115 6.822260 4.895850 8.238223 3.143541 43 H 7.510257 1.076282 9.768348 2.937915 8.440978 44 H 3.128000 8.504373 5.727432 8.732366 1.077059 45 H 9.000777 2.719395 11.276769 2.156605 9.518209 46 H 7.564338 4.027193 8.791872 2.139453 7.352752 47 H 10.826361 5.055563 13.115514 3.397027 10.980820 48 H 9.685431 5.882179 11.069338 3.398071 9.184502 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118211 8.060071 7.492607 8.367420 33 H 5.702830 5.015396 6.812520 6.246608 7.051443 34 H 6.926102 6.455668 8.163704 7.767666 8.539627 35 H 6.178028 4.575549 7.103508 5.757206 6.927198 36 H 7.653872 6.268817 8.694721 7.498293 8.630463 37 H 6.517003 5.459098 7.590398 6.699697 7.673592 38 H 6.893167 5.304332 7.759145 6.382670 7.540137 39 H 8.694836 6.926202 9.576352 7.996847 9.269796 40 H 11.122579 10.212811 12.353133 11.537399 12.547643 41 H 11.112827 9.388603 12.037283 10.458546 11.743531 42 H 9.189125 8.637015 10.351239 9.863063 10.662371 43 H 2.908371 4.307734 4.241358 5.305490 5.281463 44 H 9.824033 8.501839 10.603461 9.386195 10.405809 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369685 3.318828 0.000000 34 H 9.909599 2.561367 1.772647 0.000000 35 H 8.162649 3.051401 4.245828 4.686476 0.000000 36 H 9.899640 2.502527 4.719786 4.512966 1.770743 37 H 8.970928 2.478216 4.894751 4.821677 1.768294 38 H 8.712958 4.021779 2.544816 3.482210 3.454300 39 H 10.416276 4.278365 4.487963 4.651818 3.448698 40 H 13.900896 4.516140 6.118426 4.701628 6.456250 41 H 12.881485 5.765931 6.551651 6.204203 5.486987 42 H 11.963583 4.685914 3.630386 2.540571 6.708077 43 H 6.614387 5.154723 4.596231 5.166083 5.904493 44 H 11.431798 6.842610 4.767202 5.174685 7.102909 45 H 4.570296 6.834548 5.859197 6.894210 6.664308 46 H 4.584629 5.546050 4.577443 5.998481 3.685797 47 H 2.667699 8.937588 7.673762 8.976688 8.130983 48 H 2.667345 8.015183 6.765993 8.330061 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935263 4.792654 0.000000 39 H 3.061466 4.608887 2.381235 0.000000 40 H 4.977988 6.181918 5.966545 4.938703 0.000000 41 H 4.436513 6.201552 4.705970 2.493339 4.286114 42 H 6.206984 6.988948 4.556932 5.337571 4.233704 43 H 6.830311 5.665794 6.565467 8.234403 9.341069 44 H 7.102096 8.264602 3.738403 4.569300 6.585284 45 H 7.989380 6.769405 7.382088 9.192574 11.158771 46 H 5.410893 4.803511 4.448919 5.924410 9.460406 47 H 9.689960 8.521325 8.766944 10.624893 13.251713 48 H 7.718234 7.075991 6.507985 7.980981 11.877216 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392856 7.468758 0.000000 44 H 5.468519 4.156262 9.291887 0.000000 45 H 11.550458 9.158596 2.244487 10.208158 0.000000 46 H 8.378198 8.119684 4.776439 7.795938 4.282052 47 H 13.082090 11.137529 4.688976 11.499903 2.448326 48 H 10.401979 10.321702 6.323696 9.439327 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620359 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4204944576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3806781266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2039. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2039. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003205 -0.000002045 2 9 0.000000377 -0.000003353 -0.000000848 3 9 0.000000131 0.000000008 -0.000000515 4 8 -0.000000241 0.000001367 0.000000611 5 7 -0.000000432 -0.000001740 0.000002807 6 7 0.000000321 0.000000238 -0.000001354 7 7 -0.000000840 -0.000000186 0.000004046 8 7 -0.000000891 -0.000001975 0.000005119 9 7 -0.000000398 0.000004863 0.000000372 10 6 0.000000055 -0.000000254 0.000000017 11 6 0.000000432 -0.000000563 -0.000001769 12 6 -0.000000108 -0.000001740 0.000001372 13 6 0.000000018 -0.000000213 -0.000000239 14 6 0.000000611 0.000000949 -0.000003149 15 6 0.000000447 -0.000001070 -0.000001715 16 6 0.000000222 -0.000001748 -0.000000450 17 6 -0.000000102 0.000001421 0.000000191 18 6 0.000000322 -0.000000683 -0.000001300 19 6 0.000000303 -0.000001710 -0.000000662 20 6 -0.000000116 0.000001489 0.000000033 21 6 -0.000000633 -0.000002993 0.000003540 22 6 0.000000515 -0.000002510 -0.000001677 23 6 0.000000076 -0.000000061 -0.000000467 24 6 0.000000167 0.000000487 -0.000000960 25 6 -0.000001210 -0.000000725 0.000005225 26 6 0.000000310 -0.000000162 -0.000001076 27 6 -0.000000008 0.000002346 -0.000000691 28 6 0.000000036 0.000000913 -0.000000653 29 6 -0.000000153 0.000003448 -0.000000160 30 6 -0.000000094 0.000002794 -0.000000338 31 6 -0.000000377 0.000003810 0.000000114 32 1 0.000000677 -0.000001806 -0.000002384 33 1 -0.000000217 -0.000001661 0.000001695 34 1 -0.000000003 -0.000003203 0.000000758 35 1 0.000000422 0.000002205 -0.000002603 36 1 0.000000611 0.000001333 -0.000003183 37 1 0.000000908 0.000000723 -0.000004426 38 1 -0.000000560 0.000001399 0.000001934 39 1 -0.000000261 0.000002620 0.000000482 40 1 0.000000409 -0.000002933 -0.000001009 41 1 -0.000000247 0.000002762 0.000000239 42 1 -0.000000437 -0.000004194 0.000003113 43 1 0.000000589 -0.000003394 -0.000001685 44 1 -0.000001369 0.000000421 0.000006236 45 1 0.000000418 -0.000001611 -0.000001342 46 1 -0.000000066 0.000002862 -0.000000542 47 1 0.000000119 0.000000372 -0.000000725 48 1 -0.000000347 0.000004863 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000039 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= 5.23D-11 DEPred=-2.47D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00252 0.00343 0.00399 0.00615 Eigenvalues --- 0.00834 0.01002 0.01314 0.01392 0.01606 Eigenvalues --- 0.01751 0.01858 0.01921 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02225 0.02229 Eigenvalues --- 0.02232 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02435 Eigenvalues --- 0.02517 0.02533 0.02546 0.03254 0.04039 Eigenvalues --- 0.04684 0.04954 0.05180 0.05262 0.05561 Eigenvalues --- 0.05672 0.05751 0.05989 0.06365 0.06429 Eigenvalues --- 0.07495 0.08226 0.08544 0.09325 0.12741 Eigenvalues --- 0.14931 0.15436 0.15644 0.15975 0.15990 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16012 Eigenvalues --- 0.16030 0.16058 0.16068 0.16572 0.17113 Eigenvalues --- 0.17953 0.19409 0.20234 0.21923 0.22171 Eigenvalues --- 0.22714 0.22857 0.23068 0.23951 0.24020 Eigenvalues --- 0.24351 0.24457 0.24738 0.24983 0.25072 Eigenvalues --- 0.25165 0.25833 0.26117 0.26717 0.27731 Eigenvalues --- 0.28432 0.29340 0.29526 0.30359 0.31254 Eigenvalues --- 0.32453 0.33396 0.34179 0.34716 0.34958 Eigenvalues --- 0.34987 0.35033 0.35230 0.35415 0.35873 Eigenvalues --- 0.35936 0.35941 0.35975 0.36022 0.36067 Eigenvalues --- 0.36157 0.36287 0.36476 0.36521 0.36627 Eigenvalues --- 0.37665 0.41483 0.42085 0.42371 0.42934 Eigenvalues --- 0.43551 0.44964 0.45615 0.46326 0.46874 Eigenvalues --- 0.47096 0.47392 0.47995 0.48126 0.48329 Eigenvalues --- 0.48519 0.49838 0.50107 0.51340 0.52409 Eigenvalues --- 0.53430 0.53686 0.55755 0.57362 0.61347 Eigenvalues --- 0.65841 0.66409 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.42144514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63451 0.36549 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.704247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564563 2.599845 2 9 0 -3.557522 -0.954948 1.730063 3 9 0 -6.923281 -0.957158 -1.512500 4 8 0 -0.782779 0.322824 -1.210383 5 7 0 -2.190299 1.985952 0.815396 6 7 0 1.565139 -1.041410 0.233797 7 7 0 -1.982445 2.729207 -0.292492 8 7 0 -3.806071 3.454703 0.810813 9 7 0 8.666788 0.761382 -1.745551 10 6 0 -1.503946 -0.181646 -0.113383 11 6 0 -0.863046 -1.543071 0.272761 12 6 0 -1.380794 0.813994 1.059559 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774478 -2.470806 -0.935623 15 6 0 0.493388 -1.361066 0.887099 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407208 -0.213524 -1.795958 18 6 0 2.658288 -0.932647 1.062055 19 6 0 -5.260554 -0.968890 0.133988 20 6 0 -4.733963 -0.399611 -2.159409 21 6 0 -3.286092 2.421704 1.449384 22 6 0 2.398954 -1.179852 2.382899 23 6 0 -5.637169 -0.774499 -1.182761 24 6 0 3.955668 -0.572924 0.480652 25 6 0 -2.976460 3.597021 -0.247338 26 6 0 5.120968 -0.529082 1.253709 27 6 0 4.036759 -0.265004 -0.881340 28 6 0 6.332993 -0.185577 0.687562 29 6 0 5.244090 0.079124 -1.459175 30 6 0 6.400915 0.121021 -0.675742 31 6 0 7.650899 0.474464 -1.265728 32 1 0 -1.516429 -1.984725 1.025790 33 1 0 -0.338439 1.115714 1.144983 34 1 0 -1.705057 0.377092 1.998838 35 1 0 -0.101384 -2.047777 -1.676935 36 1 0 -1.756115 -2.607134 -1.386220 37 1 0 -0.393860 -3.444495 -0.632664 38 1 0 -1.026622 1.258984 -1.300825 39 1 0 -2.679433 0.074212 -2.539690 40 1 0 -5.971773 -1.258436 0.891830 41 1 0 -5.066950 -0.258637 -3.176643 42 1 0 -3.653554 1.968098 2.354585 43 1 0 3.073660 -1.158553 3.221171 44 1 0 -3.098443 4.356333 -1.001409 45 1 0 5.086141 -0.769598 2.306657 46 1 0 3.136922 -0.299001 -1.476868 47 1 0 7.227895 -0.155375 1.291808 48 1 0 5.297852 0.316100 -2.511849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941255 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666598 3.075632 4.858652 7 N 5.852346 4.488273 6.284073 2.841197 1.350203 8 N 7.008623 4.511299 5.880417 4.799396 2.183568 9 N 9.328522 12.824174 15.686234 9.474865 11.222048 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141140 6.358593 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290670 16 C 5.210127 1.351995 3.580547 3.719839 3.282610 17 C 6.196999 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251642 9.921462 4.310583 5.664615 19 C 6.520858 2.334089 2.340026 4.850395 4.315307 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399152 5.780883 4.212628 1.338873 22 C 1.710330 5.996363 10.105829 5.029228 5.791427 23 C 7.462255 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625941 11.066698 5.110268 6.665794 25 C 6.972075 4.996815 6.157806 4.057100 2.083985 26 C 4.692452 8.701980 12.365238 6.453815 7.744169 27 C 4.963107 8.060307 10.999996 4.866391 6.835347 28 C 6.063484 9.975020 13.459733 7.382065 8.796499 29 C 6.277297 9.418540 12.211537 6.036923 8.004986 30 C 6.748448 10.301265 13.393910 7.206388 8.916861 31 C 8.171240 11.689597 14.646405 8.435223 10.171768 32 H 2.788483 2.392175 6.060764 3.295982 4.032945 33 H 3.236958 3.872009 7.397240 2.524651 2.072518 34 H 3.184655 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974616 6.910482 2.510323 5.181337 36 H 4.820729 3.960557 5.425677 3.092403 5.111954 37 H 3.909474 4.667877 7.042322 3.831149 5.900324 38 H 5.131480 4.526945 6.302910 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938878 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408297 42 H 5.648142 2.990560 5.848298 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058488 6.586724 44 H 7.925317 5.990108 6.566870 4.655659 3.121571 45 H 4.421454 8.664856 12.603466 6.928722 7.922342 46 H 4.892312 7.451862 10.081772 3.977655 6.233359 47 H 6.760438 10.823890 14.448626 8.405982 9.670297 48 H 7.097880 9.900860 12.327854 6.218355 8.362498 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926567 13.013885 0.000000 10 C 3.206089 2.955353 4.401927 10.343940 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578117 2.420345 3.594050 10.431937 1.543457 13 C 4.636085 3.281086 4.147204 11.760144 1.526418 14 C 2.980691 5.377075 6.881298 10.012019 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505271 4.074043 4.245449 12.876854 2.557954 17 C 5.434108 3.598615 4.517769 12.113396 2.540567 18 C 1.375796 6.064683 7.816643 6.845031 4.389744 19 C 6.826808 4.960223 4.705507 14.159709 3.846174 20 C 6.768902 4.565713 4.953680 13.457314 3.829718 21 C 6.083194 2.197313 1.321075 12.483413 3.520755 22 C 2.309340 6.452528 7.902714 7.752306 4.739247 23 C 7.345142 5.140578 5.021295 14.397182 4.310287 24 C 2.448478 6.838348 8.750736 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076867 4.057655 26 C 3.734518 7.966534 9.785640 4.820135 6.773414 27 C 2.820505 6.748545 8.843619 4.820528 5.594293 28 C 4.865263 8.865832 10.773461 3.501910 7.877762 29 C 4.201955 7.785043 9.922338 3.501764 6.885865 30 C 5.056010 8.788073 10.840012 2.586259 7.930616 31 C 6.448483 9.941447 12.018986 1.159561 9.250382 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017789 2.715226 4.196071 9.464399 2.150590 34 H 3.977650 3.295389 3.911183 11.033735 2.194109 35 H 2.727815 5.317392 7.084553 9.207439 2.809683 36 H 4.013313 5.451973 6.765734 10.959605 2.750763 37 H 3.219199 6.383879 7.831076 10.051033 3.485416 38 H 3.790001 2.022842 4.123777 9.716357 1.926985 39 H 5.191650 3.547491 4.891105 11.394717 2.708173 40 H 7.568695 5.763563 5.187534 15.010760 4.704404 41 H 7.498563 5.172979 5.592720 13.845722 4.699414 42 H 6.386677 3.221632 2.148601 13.040633 3.915749 43 H 3.348696 7.281806 8.626857 7.722536 5.747006 44 H 7.239499 2.096557 2.144253 12.324693 4.891243 45 H 4.094886 8.304344 9.957596 5.620082 7.044965 46 H 2.438862 6.064710 8.217599 5.637022 4.838441 47 H 5.828487 9.780653 11.619485 3.483735 8.844224 48 H 4.828515 7.984444 10.186871 3.483564 7.229443 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839037 4.483951 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400561 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376800 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544050 6.993836 5.289807 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148078 6.641871 8.275832 6.581774 4.716047 27 C 5.193602 5.855015 7.017622 5.293062 4.109040 28 C 7.334701 7.787171 9.377773 7.640231 5.960082 29 C 6.551964 7.125527 8.283541 6.557393 5.490748 30 C 7.512256 8.002904 9.385550 7.633568 6.287919 31 C 8.883956 9.332401 10.683365 8.931436 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517279 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897222 2.125150 3.560758 4.885663 40 H 5.153965 5.039860 3.415769 5.641038 6.465977 41 H 5.587573 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758215 6.230443 5.516700 43 H 4.933420 5.329697 7.130501 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773792 8.533725 6.910379 4.843384 46 H 4.539676 5.299243 6.185954 4.506520 3.701972 47 H 8.272091 8.666207 10.353242 8.623262 6.853545 48 H 7.011936 7.589938 8.540389 6.864730 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182265 6.836472 4.138224 4.804117 22 C 6.631671 7.218598 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887895 7.715184 1.466500 9.231235 9.083482 25 C 4.525715 4.135701 7.347298 5.119574 4.766330 26 C 9.090072 9.062551 2.502876 10.450991 10.430044 27 C 8.091663 7.500122 2.474412 9.379040 8.864375 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407510 8.662795 3.750553 10.676331 10.014043 30 C 10.429312 9.877554 4.258803 11.740248 11.245347 31 C 11.772175 11.092169 5.685481 13.067062 12.447791 32 H 2.762475 3.830726 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630845 5.440120 5.704021 34 H 2.948164 4.200788 4.650996 4.234489 5.202746 35 H 4.557936 3.782476 4.044920 5.573193 4.940650 36 H 3.381488 2.936556 5.318357 4.156437 3.786629 37 H 4.560224 4.568664 4.300821 5.513718 5.517134 38 H 3.949351 2.842644 4.895407 4.994827 4.151202 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353149 4.695441 7.065714 4.017387 5.210516 43 H 7.544013 8.250231 2.210283 8.889646 9.512393 44 H 5.393260 4.648681 8.085242 5.858485 5.160900 45 H 9.206332 9.448685 2.733147 10.574229 10.794308 46 H 7.338023 6.552462 2.660211 8.576783 7.901064 47 H 11.206761 11.074435 4.640932 12.568362 12.452173 48 H 9.750055 8.750490 4.615133 10.960456 10.063487 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761456 8.800995 0.000000 24 C 7.896158 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202362 8.122364 0.000000 26 C 8.912019 3.017936 11.033319 1.399095 9.211200 27 C 8.140935 3.764919 9.692024 1.398718 8.031341 28 C 9.995253 4.397661 12.129703 2.417545 10.091977 29 C 9.311895 4.943820 10.918189 2.418290 9.023391 30 C 10.180736 5.202235 12.081990 2.792497 10.010058 31 C 11.435967 6.605466 13.346892 4.219194 11.123320 32 H 4.767364 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661779 3.880025 34 H 2.642349 4.406187 5.187508 5.937274 4.126707 35 H 6.316051 4.846364 5.701785 4.825976 6.494117 36 H 5.972495 5.788609 4.296804 6.344107 6.424783 37 H 6.863834 4.692764 5.909634 5.329520 7.510076 38 H 3.744432 5.590377 5.040449 5.599354 3.221509 39 H 4.668133 7.182936 3.363000 7.318867 4.213465 40 H 4.589900 8.502854 2.156405 9.959572 5.817651 41 H 5.635230 9.353976 2.137014 9.740751 5.274190 42 H 1.077115 6.822261 4.895854 8.238245 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440971 44 H 3.128000 8.504366 5.727429 8.732385 1.077059 45 H 9.000756 2.719393 11.276765 2.156605 9.518182 46 H 7.564409 4.027195 8.791886 2.139454 7.352834 47 H 10.826361 5.055562 13.115513 3.397027 10.980815 48 H 9.685506 5.882181 11.069352 3.398071 9.184590 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702833 5.015449 6.812532 6.246662 7.051478 34 H 6.926109 6.455708 8.163718 7.767707 8.539656 35 H 6.178032 4.575531 7.103510 5.757189 6.927191 36 H 7.653875 6.268802 8.694722 7.498278 8.630455 37 H 6.517006 5.459065 7.590394 6.699663 7.673573 38 H 6.893163 5.304370 7.759148 6.382709 7.540159 39 H 8.694832 6.926213 9.576349 7.996859 9.269801 40 H 11.122582 10.212823 12.353138 11.537412 12.547653 41 H 11.112824 9.388609 12.037281 10.458553 11.743534 42 H 9.189129 8.637064 10.351252 9.863116 10.662407 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824029 8.501898 10.603469 9.386262 10.405850 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369722 3.318824 0.000000 34 H 9.909631 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899631 2.502526 4.719788 4.512963 1.770743 37 H 8.970906 2.478217 4.894753 4.821677 1.768294 38 H 8.712984 4.021778 2.544819 3.482210 3.454301 39 H 10.416283 4.278370 4.487962 4.651815 3.448698 40 H 13.900907 4.516142 6.118426 4.701626 6.456244 41 H 12.881488 5.765938 6.551650 6.204199 5.486984 42 H 11.963623 4.685917 3.630384 2.540570 6.708079 43 H 6.614388 5.154723 4.596223 5.166086 5.904496 44 H 11.431847 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834551 5.859177 6.894202 6.664321 46 H 4.584629 5.546047 4.577516 5.998533 3.685766 47 H 2.667699 8.937589 7.673763 8.976695 8.130988 48 H 2.667345 8.015180 6.766061 8.330111 5.952878 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061474 4.608892 2.381230 0.000000 40 H 4.977979 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493339 4.286114 42 H 6.206984 6.988950 4.556933 5.337570 4.233712 43 H 6.830313 5.665798 6.565459 8.234398 9.341075 44 H 7.102098 8.264602 3.738403 4.569293 6.585287 45 H 7.989390 6.769423 7.382070 9.192564 11.158771 46 H 5.410869 4.803460 4.448978 5.924429 9.460421 47 H 9.689964 8.521329 8.766939 10.624888 13.251716 48 H 7.718212 7.075945 6.508040 7.981000 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468511 4.156261 9.291878 0.000000 45 H 11.550452 9.158578 2.244483 10.208128 0.000000 46 H 8.378209 8.119750 4.776442 7.796022 4.282053 47 H 13.082085 11.137530 4.688974 11.499896 2.448325 48 H 10.401990 10.321771 6.323698 9.439421 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198148179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799984924 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 809. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000603 -0.000003304 -0.000001962 2 9 0.000000387 -0.000003337 -0.000000877 3 9 0.000000123 0.000000001 -0.000000525 4 8 -0.000000211 0.000001362 0.000000632 5 7 -0.000000530 -0.000001814 0.000003116 6 7 0.000000299 0.000000095 -0.000001306 7 7 -0.000000821 -0.000000236 0.000003814 8 7 -0.000000901 -0.000002349 0.000004971 9 7 -0.000000459 0.000004827 0.000000395 10 6 0.000000038 -0.000000297 -0.000000020 11 6 0.000000427 -0.000000605 -0.000001814 12 6 -0.000000164 -0.000001806 0.000001325 13 6 0.000000004 -0.000000218 -0.000000078 14 6 0.000000611 0.000000997 -0.000003093 15 6 0.000000572 -0.000000977 -0.000001817 16 6 0.000000212 -0.000001756 -0.000000487 17 6 -0.000000128 0.000001400 0.000000120 18 6 0.000000245 -0.000000632 -0.000001486 19 6 0.000000327 -0.000001697 -0.000000673 20 6 -0.000000117 0.000001496 0.000000010 21 6 -0.000000626 -0.000002787 0.000003667 22 6 0.000000564 -0.000002483 -0.000001658 23 6 0.000000064 -0.000000063 -0.000000404 24 6 0.000000176 0.000000496 -0.000000989 25 6 -0.000001192 -0.000000337 0.000005321 26 6 0.000000201 -0.000000211 -0.000001034 27 6 -0.000000028 0.000002351 -0.000000579 28 6 0.000000087 0.000000882 -0.000000590 29 6 -0.000000289 0.000003458 -0.000000244 30 6 -0.000000202 0.000002736 -0.000000281 31 6 -0.000000083 0.000003948 -0.000000002 32 1 0.000000626 -0.000001811 -0.000002377 33 1 -0.000000245 -0.000001619 0.000001648 34 1 0.000000035 -0.000003176 0.000000788 35 1 0.000000423 0.000002206 -0.000002591 36 1 0.000000604 0.000001334 -0.000003183 37 1 0.000000912 0.000000731 -0.000004426 38 1 -0.000000513 0.000001431 0.000001912 39 1 -0.000000268 0.000002600 0.000000468 40 1 0.000000412 -0.000002923 -0.000001017 41 1 -0.000000239 0.000002758 0.000000235 42 1 -0.000000368 -0.000004197 0.000003053 43 1 0.000000614 -0.000003401 -0.000001653 44 1 -0.000001362 0.000000407 0.000006211 45 1 0.000000408 -0.000001619 -0.000001346 46 1 -0.000000053 0.000002884 -0.000000531 47 1 0.000000160 0.000000360 -0.000000718 48 1 -0.000000334 0.000004894 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000029 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= -3.46D-11 DEPred=-9.70D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00255 0.00382 0.00393 0.00621 Eigenvalues --- 0.00826 0.01001 0.01310 0.01404 0.01606 Eigenvalues --- 0.01750 0.01859 0.01923 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02225 0.02228 Eigenvalues --- 0.02232 0.02242 0.02256 0.02265 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02435 Eigenvalues --- 0.02520 0.02533 0.02549 0.03256 0.04036 Eigenvalues --- 0.04693 0.04951 0.05180 0.05281 0.05563 Eigenvalues --- 0.05673 0.05750 0.06003 0.06362 0.06426 Eigenvalues --- 0.07513 0.08224 0.08568 0.09315 0.12767 Eigenvalues --- 0.14930 0.15434 0.15637 0.15975 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16031 0.16058 0.16067 0.16617 0.17122 Eigenvalues --- 0.17911 0.19397 0.20211 0.21940 0.22175 Eigenvalues --- 0.22683 0.22856 0.23083 0.23940 0.24035 Eigenvalues --- 0.24356 0.24464 0.24732 0.24979 0.25076 Eigenvalues --- 0.25175 0.25839 0.26158 0.26742 0.27644 Eigenvalues --- 0.28399 0.29334 0.29544 0.30335 0.31188 Eigenvalues --- 0.32476 0.33412 0.34209 0.34731 0.34960 Eigenvalues --- 0.34987 0.35035 0.35231 0.35427 0.35876 Eigenvalues --- 0.35935 0.35942 0.35974 0.36021 0.36071 Eigenvalues --- 0.36160 0.36294 0.36496 0.36523 0.36638 Eigenvalues --- 0.37669 0.41443 0.42083 0.42352 0.42932 Eigenvalues --- 0.43551 0.44944 0.45564 0.46336 0.46968 Eigenvalues --- 0.47138 0.47387 0.48039 0.48142 0.48337 Eigenvalues --- 0.48529 0.49849 0.50251 0.51378 0.52400 Eigenvalues --- 0.53447 0.53705 0.55736 0.57377 0.61337 Eigenvalues --- 0.65882 0.66506 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.34113865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.96332972D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 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2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 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1.06427 0.00000 0.00000 -0.00001 -0.00001 1.06426 D12 3.13143 0.00000 0.00000 -0.00001 -0.00001 3.13143 D13 1.97090 -0.00000 0.00000 -0.00001 -0.00001 1.97089 D14 -2.23654 -0.00000 0.00000 -0.00001 -0.00001 -2.23655 D15 -0.16938 -0.00000 0.00000 -0.00001 -0.00001 -0.16939 D16 -0.02085 0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00001 0.00001 -3.01605 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 0.00000 0.00000 1.22959 D32 -3.00418 0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 0.00000 0.00000 -2.98630 D34 -0.83156 -0.00000 0.00000 0.00000 0.00000 -0.83156 D35 1.21785 0.00000 0.00000 0.00000 0.00000 1.21785 D36 1.16971 0.00000 0.00000 0.00000 0.00000 1.16971 D37 -2.95873 -0.00000 0.00000 -0.00000 -0.00000 -2.95873 D38 -0.90932 0.00000 0.00000 0.00000 0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26333 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D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13939 D87 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06970 0.00000 0.00000 0.00008 0.00008 -3.06962 D90 0.07160 0.00000 0.00000 0.00008 0.00008 0.07168 D91 0.07392 0.00000 0.00000 0.00008 0.00008 0.07400 D92 -3.06797 0.00000 0.00000 0.00008 0.00008 -3.06789 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00001 0.00001 0.00745 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13453 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.419749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564576 2.599859 2 9 0 -3.557522 -0.954920 1.730073 3 9 0 -6.923280 -0.957161 -1.512492 4 8 0 -0.782774 0.322802 -1.210387 5 7 0 -2.190286 1.985959 0.815373 6 7 0 1.565135 -1.041414 0.233810 7 7 0 -1.982423 2.729204 -0.292520 8 7 0 -3.806059 3.454709 0.810765 9 7 0 8.666764 0.761431 -1.745553 10 6 0 -1.503942 -0.181653 -0.113382 11 6 0 -0.863050 -1.543077 0.272778 12 6 0 -1.380785 0.813999 1.059549 13 6 0 -2.968585 -0.394127 -0.487051 14 6 0 -0.774484 -2.470824 -0.935597 15 6 0 0.493385 -1.361072 0.887114 16 6 0 -3.929600 -0.772973 0.443083 17 6 0 -3.407203 -0.213545 -1.795958 18 6 0 2.658287 -0.932655 1.062064 19 6 0 -5.260554 -0.968877 0.133998 20 6 0 -4.733959 -0.399632 -2.159407 21 6 0 -3.286083 2.421716 1.449349 22 6 0 2.398956 -1.179865 2.382909 23 6 0 -5.637167 -0.774502 -1.182754 24 6 0 3.955662 -0.572925 0.480658 25 6 0 -2.976438 3.597019 -0.247380 26 6 0 5.120982 -0.529173 1.253691 27 6 0 4.036730 -0.264905 -0.881313 28 6 0 6.333002 -0.185656 0.687542 29 6 0 5.244055 0.079236 -1.459149 30 6 0 6.400900 0.121045 -0.675740 31 6 0 7.650879 0.474501 -1.265728 32 1 0 -1.516435 -1.984720 1.025811 33 1 0 -0.338429 1.115717 1.144968 34 1 0 -1.705049 0.377111 1.998834 35 1 0 -0.101388 -2.047807 -1.676913 36 1 0 -1.756122 -2.607153 -1.386194 37 1 0 -0.393871 -3.444512 -0.632627 38 1 0 -1.026609 1.258963 -1.300838 39 1 0 -2.679427 0.074177 -2.539694 40 1 0 -5.971775 -1.258409 0.891843 41 1 0 -5.066945 -0.258671 -3.176643 42 1 0 -3.653552 1.968117 2.354551 43 1 0 3.073665 -1.158563 3.221179 44 1 0 -3.098415 4.356323 -1.001459 45 1 0 5.086173 -0.769775 2.306620 46 1 0 3.136877 -0.298836 -1.476821 47 1 0 7.227920 -0.155524 1.291769 48 1 0 5.297799 0.316291 -2.511807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433283 0.000000 3 F 8.723990 4.673603 0.000000 4 O 4.518768 4.240060 6.279760 0.000000 5 N 4.941275 3.369685 6.040045 2.975044 0.000000 6 N 2.557699 5.337405 8.666593 3.075624 4.858640 7 N 5.852365 4.488273 6.284082 2.841199 1.350203 8 N 7.008646 4.511288 5.880407 4.799391 2.183568 9 N 9.328522 12.824157 15.686215 9.474838 11.222002 10 C 3.786721 2.865913 5.650499 1.406407 2.456053 11 C 2.829640 3.119266 6.344830 2.384896 3.809207 12 C 3.543459 2.883897 6.361733 2.398230 1.445131 13 C 4.970094 2.361562 4.124093 2.411426 2.822564 14 C 3.954054 4.141143 6.358590 2.807120 4.993326 15 C 1.743286 4.157570 7.805650 2.977167 4.290670 16 C 5.210135 1.351995 3.580547 3.719839 3.282609 17 C 6.197006 3.606262 3.605012 2.741932 3.624604 18 C 2.533484 6.251640 9.921459 4.310580 5.664611 19 C 6.520865 2.334089 2.340026 4.850394 4.315307 20 C 7.351506 4.101269 2.349992 4.127277 4.583736 21 C 5.785934 3.399140 5.780874 4.212623 1.338873 22 C 1.710330 5.996368 10.105831 5.029233 5.791438 23 C 7.462261 3.583579 1.340215 4.976944 4.847025 24 C 3.971426 7.625936 11.066691 5.110258 6.665778 25 C 6.972096 4.996811 6.157810 4.057098 2.083985 26 C 4.692453 8.701990 12.365241 6.453826 7.744201 27 C 4.963104 8.060280 10.999973 4.866344 6.835265 28 C 6.063485 9.975024 13.459732 7.382068 8.796516 29 C 6.277295 9.418512 12.211511 6.036876 8.004903 30 C 6.748447 10.301252 13.393895 7.206366 8.916826 31 C 8.171240 11.689582 14.646387 8.435199 10.171726 32 H 2.788484 2.392177 6.060762 3.295982 4.032946 33 H 3.236981 3.872008 7.397241 2.524649 2.072517 34 H 3.184673 2.297432 6.429590 3.339557 2.055342 35 H 4.386734 4.974617 6.910481 2.510322 5.181336 36 H 4.820725 3.960560 5.425674 3.092402 5.111954 37 H 3.909461 4.667881 7.042318 3.831149 5.900324 38 H 5.131492 4.526944 6.302914 0.971615 2.522105 39 H 6.390495 4.478951 4.486545 2.329412 3.892382 40 H 6.938884 2.573588 2.603255 5.817674 4.983115 41 H 8.298862 5.180636 2.589067 4.749568 5.408302 42 H 5.648165 2.990541 5.848281 4.863869 2.123802 43 H 2.442528 6.799816 11.062870 6.058493 6.586736 44 H 7.925337 5.990104 6.566876 4.655657 3.121571 45 H 4.421456 8.664881 12.603479 6.928752 7.922420 46 H 4.892307 7.451818 10.081737 3.977572 6.233226 47 H 6.760440 10.823904 14.448631 8.405997 9.670341 48 H 7.097877 9.900820 12.327817 6.218287 8.362376 6 7 8 9 10 6 N 0.000000 7 N 5.203821 0.000000 8 N 7.028351 2.251498 0.000000 9 N 7.589550 10.926510 13.013832 0.000000 10 C 3.206082 2.955355 4.401922 10.343919 0.000000 11 C 2.479771 4.452522 5.824826 10.010083 1.553492 12 C 3.578107 2.420345 3.594050 10.431903 1.543457 13 C 4.636080 3.281091 4.147195 11.760123 1.526418 14 C 2.980695 5.377077 6.881291 10.012027 2.539380 15 C 1.295235 4.924583 6.456221 8.845342 2.526131 16 C 5.505267 4.074046 4.245438 12.876836 2.557954 17 C 5.434102 3.598624 4.517762 12.113373 2.540567 18 C 1.375796 6.064676 7.816641 6.845031 4.389741 19 C 6.826804 4.960229 4.705495 14.159692 3.846174 20 C 6.768896 4.565724 4.953672 13.457292 3.829718 21 C 6.083183 2.197313 1.321075 12.483369 3.520751 22 C 2.309340 6.452536 7.902729 7.752306 4.739252 23 C 7.345137 5.140586 5.021285 14.397162 4.310287 24 C 2.448477 6.838327 8.750721 5.378755 5.505748 25 C 6.509415 1.320305 1.352107 12.076806 4.057654 26 C 3.734515 7.966565 9.785681 4.820135 6.773425 27 C 2.820505 6.748449 8.843528 4.820529 5.594255 28 C 4.865260 8.865846 10.773486 3.501910 7.877766 29 C 4.201955 7.784943 9.922242 3.501764 6.885828 30 C 5.056008 8.788029 10.839973 2.586259 7.930599 31 C 6.448481 9.941395 12.018939 1.159561 9.250362 32 H 3.318608 4.916932 5.905591 10.905015 2.132831 33 H 3.017777 2.715222 4.196074 9.464361 2.150589 34 H 3.977640 3.295389 3.911184 11.033705 2.194110 35 H 2.727817 5.317393 7.084547 9.207444 2.809683 36 H 4.013315 5.451976 6.765725 10.959610 2.750763 37 H 3.219207 6.383881 7.831070 10.051053 3.485415 38 H 3.789989 2.022843 4.123773 9.716316 1.926986 39 H 5.191644 3.547502 4.891101 11.394692 2.708173 40 H 7.568692 5.763567 5.187522 15.010744 4.704403 41 H 7.498557 5.172991 5.592713 13.845699 4.699414 42 H 6.386667 3.221632 2.148602 13.040596 3.915741 43 H 3.348696 7.281816 8.626875 7.722536 5.747011 44 H 7.239486 2.096557 2.144253 12.324625 4.891243 45 H 4.094880 8.304423 9.957692 5.620083 7.044993 46 H 2.438864 6.064555 8.217451 5.637023 4.838378 47 H 5.828483 9.780698 11.619545 3.483735 8.844238 48 H 4.828515 7.984298 10.186725 3.483564 7.229390 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166353 3.065121 1.390044 3.839038 4.483951 17 C 3.538367 3.649128 1.392205 3.573058 4.871374 18 C 3.659972 4.400558 5.861011 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850227 5.816255 20 C 4.712423 4.803994 2.431738 4.633033 6.126238 21 C 4.793224 2.523263 3.432116 5.994418 5.376800 22 C 3.901956 4.473614 6.137145 4.769673 2.429288 23 C 5.049899 5.066364 2.783885 5.155994 6.497083 24 C 4.919796 5.544037 6.993828 5.289810 3.574037 25 C 5.581896 3.464011 3.998343 6.491607 6.157062 26 C 6.148075 6.641896 8.275839 6.581756 4.716046 27 C 5.193600 5.854951 7.017590 5.293090 4.109039 28 C 7.334697 7.787183 9.377775 7.640219 5.960080 29 C 6.551961 7.125463 8.283508 6.557418 5.490747 30 C 7.512253 8.002876 9.385534 7.633574 6.287918 31 C 8.883952 9.332370 10.683346 8.931443 7.696349 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169193 2.625430 34 H 2.715760 1.085484 2.893260 4.193754 3.015014 35 H 2.153177 4.161132 3.517278 1.086992 2.720219 36 H 2.163798 4.222182 2.678807 1.088686 3.432336 37 H 2.157624 4.687470 3.994395 1.088451 2.727189 38 H 3.217833 2.427934 2.676981 3.756099 3.736590 39 H 3.718162 3.897224 2.125150 3.560753 4.885661 40 H 5.153965 5.039860 3.415769 5.641039 6.465977 41 H 5.587571 5.716968 3.413996 5.323639 6.974718 42 H 4.944610 2.859106 3.758202 6.230434 5.516699 43 H 4.933421 5.329706 7.130506 5.814556 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334648 6.773853 8.533747 6.910344 4.843380 46 H 4.539675 5.299137 6.185903 4.506574 3.701970 47 H 8.272088 8.666239 10.353253 8.623239 6.853543 48 H 7.011934 7.589847 8.540342 6.864771 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618828 6.743558 0.000000 19 C 1.380345 2.780317 7.973121 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410678 4.182258 6.836470 4.138213 4.804109 22 C 6.631674 7.218600 1.368574 7.985626 8.492342 23 C 2.357782 2.379796 8.595276 1.383277 1.382086 24 C 7.887889 7.715175 1.466500 9.231229 9.083474 25 C 4.525714 4.135704 7.347293 5.119574 4.766334 26 C 9.090080 9.062556 2.502876 10.450997 10.430047 27 C 8.091635 7.500090 2.474410 9.379015 8.864347 28 C 10.282300 10.051873 3.768529 11.633159 11.429284 29 C 9.407481 8.662761 3.750552 10.676304 10.014012 30 C 10.429298 9.877536 4.258802 11.740234 11.245330 31 C 11.772159 11.092148 5.685480 13.067046 12.447771 32 H 2.762475 3.830724 4.305398 3.980665 4.796935 33 H 4.117803 4.453466 3.630840 5.440120 5.704022 34 H 2.948166 4.200792 4.650991 4.234491 5.202749 35 H 4.557937 3.782473 4.044918 5.573193 4.940647 36 H 3.381490 2.936552 5.318356 4.156438 3.786624 37 H 4.560225 4.568660 4.300822 5.513718 5.517129 38 H 3.949352 2.842649 4.895401 4.994829 4.151207 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353131 4.695430 7.065714 4.017368 5.210502 43 H 7.544018 8.250235 2.210283 8.889650 9.512396 44 H 5.393260 4.648685 8.085236 5.858487 5.160907 45 H 9.206354 9.448703 2.733146 10.574247 10.794323 46 H 7.337979 6.552413 2.660209 8.576744 7.901022 47 H 11.206773 11.074442 4.640932 12.568371 12.452179 48 H 9.750013 8.750442 4.615132 10.960418 10.063444 21 22 23 24 25 21 C 0.000000 22 C 6.794306 0.000000 23 C 4.761446 8.800997 0.000000 24 C 7.896145 2.531850 9.738067 0.000000 25 C 2.087128 7.657147 5.202364 8.122345 0.000000 26 C 8.912058 3.017939 11.033323 1.399094 9.211237 27 C 8.140854 3.764916 9.691998 1.398718 8.031242 28 C 9.995276 4.397663 12.129703 2.417545 10.091996 29 C 9.311812 4.943817 10.918162 2.418289 9.023286 30 C 10.180703 5.202235 12.081975 2.792496 10.010012 31 C 11.435927 6.605465 13.346875 4.219194 11.123265 32 H 4.767360 4.221350 4.829371 5.677517 5.908336 33 H 3.238356 3.780935 6.088337 4.661763 3.880024 34 H 2.642350 4.406194 5.187511 5.937262 4.126708 35 H 6.316045 4.846359 5.701784 4.825976 6.494115 36 H 5.972487 5.788606 4.296802 6.344108 6.424781 37 H 6.863829 4.692757 5.909631 5.329527 7.510075 38 H 3.744428 5.590382 5.040453 5.599337 3.221507 39 H 4.668129 7.182938 3.363000 7.318857 4.213470 40 H 4.589888 8.502857 2.156405 9.959567 5.817650 41 H 5.635223 9.353978 2.137014 9.740742 5.274196 42 H 1.077115 6.822277 4.895837 8.238235 3.143541 43 H 7.510271 1.076282 9.768353 2.937915 8.440984 44 H 3.128000 8.504377 5.727434 8.732364 1.077059 45 H 9.000845 2.719399 11.276781 2.156604 9.518272 46 H 7.564277 4.027189 8.791847 2.139453 7.352675 47 H 10.826415 5.055566 13.115520 3.397027 10.980869 48 H 9.685381 5.882178 11.069313 3.398071 9.184433 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782951 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798959 6.118212 8.060069 7.492607 8.367419 33 H 5.702863 5.015370 6.812547 6.246587 7.051446 34 H 6.926131 6.455652 8.163728 7.767652 8.539632 35 H 6.178013 4.575559 7.103495 5.757213 6.927194 36 H 7.653859 6.268825 8.694709 7.498299 8.630459 37 H 6.516978 5.459118 7.590377 6.699713 7.673589 38 H 6.893180 5.304298 7.759153 6.382637 7.540126 39 H 8.694836 6.926179 9.576348 7.996822 9.269781 40 H 11.122588 10.212800 12.353140 11.537387 12.547640 41 H 11.112826 9.388582 12.037278 10.458522 11.743516 42 H 9.189168 8.636993 10.351277 9.863042 10.662380 43 H 2.908375 4.307732 4.241361 5.305489 5.281464 44 H 9.824066 8.501793 10.603487 9.386148 10.405799 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387016 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369687 3.318826 0.000000 34 H 9.909604 2.561366 1.772647 0.000000 35 H 8.162645 3.051401 4.245831 4.686477 0.000000 36 H 9.899636 2.502526 4.719787 4.512965 1.770743 37 H 8.970925 2.478217 4.894752 4.821677 1.768294 38 H 8.712946 4.021779 2.544814 3.482209 3.454301 39 H 10.416260 4.278368 4.487962 4.651818 3.448694 40 H 13.900892 4.516141 6.118426 4.701628 6.456244 41 H 12.881467 5.765934 6.551651 6.204203 5.486981 42 H 11.963590 4.685909 3.630389 2.540571 6.708071 43 H 6.614388 5.154725 4.596236 5.166094 5.904491 44 H 11.431785 6.842611 4.767201 5.174685 7.102908 45 H 4.570297 6.834544 5.859251 6.894257 6.664285 46 H 4.584629 5.546051 4.577388 5.998444 3.685824 47 H 2.667699 8.937585 7.673802 8.976724 8.130963 48 H 2.667345 8.015184 6.765955 8.330034 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061468 4.608887 2.381236 0.000000 40 H 4.977980 6.181914 5.966546 4.938703 0.000000 41 H 4.436511 6.201550 4.705972 2.493339 4.286114 42 H 6.206973 6.988942 4.556929 5.337561 4.233691 43 H 6.830310 5.665791 6.565464 8.234401 9.341079 44 H 7.102097 8.264601 3.738402 4.569299 6.585288 45 H 7.989358 6.769364 7.382117 9.192581 11.158789 46 H 5.410914 4.803554 4.448857 5.924375 9.460385 47 H 9.689942 8.521294 8.766963 10.624894 13.251726 48 H 7.718247 7.076021 6.507935 7.980948 11.877197 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392857 7.468777 0.000000 44 H 5.468519 4.156261 9.291890 0.000000 45 H 11.550464 9.158666 2.244497 10.208221 0.000000 46 H 8.378168 8.119632 4.776435 7.795855 4.282052 47 H 13.082089 11.137585 4.688981 11.499951 2.448327 48 H 10.401947 10.321660 6.323693 9.439249 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473694 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900674 0.0620360 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4207082228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3808918844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000615 -0.000003191 -0.000002178 2 9 0.000000377 -0.000003353 -0.000000777 3 9 0.000000168 0.000000014 -0.000000486 4 8 -0.000000209 0.000001382 0.000000595 5 7 -0.000000546 -0.000001676 0.000002745 6 7 0.000000281 0.000000266 -0.000001433 7 7 -0.000000786 -0.000000134 0.000004012 8 7 -0.000000917 -0.000002016 0.000005288 9 7 -0.000000391 0.000004846 0.000000354 10 6 0.000000102 -0.000000317 0.000000048 11 6 0.000000376 -0.000000450 -0.000001775 12 6 -0.000000089 -0.000001757 0.000001458 13 6 0.000000017 -0.000000191 -0.000000315 14 6 0.000000627 0.000000882 -0.000003198 15 6 0.000000398 -0.000001107 -0.000001619 16 6 0.000000165 -0.000001784 -0.000000471 17 6 -0.000000120 0.000001417 0.000000190 18 6 0.000000276 -0.000000736 -0.000001209 19 6 0.000000308 -0.000001709 -0.000000637 20 6 -0.000000122 0.000001472 0.000000074 21 6 -0.000000584 -0.000003066 0.000003692 22 6 0.000000553 -0.000002528 -0.000001555 23 6 0.000000052 -0.000000042 -0.000000582 24 6 0.000000311 0.000000509 -0.000000901 25 6 -0.000001124 -0.000000796 0.000005085 26 6 0.000000355 -0.000000156 -0.000001036 27 6 -0.000000024 0.000002368 -0.000000838 28 6 -0.000000027 0.000000911 -0.000000575 29 6 -0.000000115 0.000003419 -0.000000163 30 6 -0.000000045 0.000002819 -0.000000429 31 6 -0.000000464 0.000003809 0.000000176 32 1 0.000000675 -0.000001803 -0.000002366 33 1 -0.000000255 -0.000001640 0.000001709 34 1 0.000000011 -0.000003217 0.000000702 35 1 0.000000410 0.000002200 -0.000002600 36 1 0.000000645 0.000001337 -0.000003164 37 1 0.000000902 0.000000738 -0.000004433 38 1 -0.000000568 0.000001405 0.000001923 39 1 -0.000000277 0.000002616 0.000000513 40 1 0.000000405 -0.000002938 -0.000000996 41 1 -0.000000257 0.000002765 0.000000238 42 1 -0.000000434 -0.000004164 0.000003071 43 1 0.000000592 -0.000003373 -0.000001731 44 1 -0.000001374 0.000000467 0.000006186 45 1 0.000000409 -0.000001584 -0.000001370 46 1 -0.000000069 0.000002846 -0.000000549 47 1 0.000000127 0.000000389 -0.000000712 48 1 -0.000000358 0.000004852 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000064 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= 1.36D-11 DEPred=-1.42D-11 R=-9.61D-01 Trust test=-9.61D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00239 0.00330 0.00399 0.00615 Eigenvalues --- 0.00834 0.01001 0.01312 0.01397 0.01606 Eigenvalues --- 0.01739 0.01859 0.01920 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02200 0.02225 0.02230 Eigenvalues --- 0.02232 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02436 Eigenvalues --- 0.02522 0.02537 0.02551 0.03257 0.04046 Eigenvalues --- 0.04732 0.04960 0.05180 0.05265 0.05560 Eigenvalues --- 0.05673 0.05750 0.05988 0.06359 0.06444 Eigenvalues --- 0.07503 0.08253 0.08549 0.09332 0.12709 Eigenvalues --- 0.14899 0.15433 0.15641 0.15971 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16029 0.16047 0.16069 0.16522 0.17120 Eigenvalues --- 0.17975 0.19498 0.20258 0.21908 0.22160 Eigenvalues --- 0.22733 0.22862 0.23048 0.23939 0.24014 Eigenvalues --- 0.24364 0.24446 0.24735 0.24981 0.25072 Eigenvalues --- 0.25175 0.25843 0.26161 0.26786 0.27738 Eigenvalues --- 0.28444 0.29398 0.29553 0.30361 0.31315 Eigenvalues --- 0.32510 0.33342 0.34268 0.34724 0.34960 Eigenvalues --- 0.34988 0.35031 0.35247 0.35412 0.35865 Eigenvalues --- 0.35935 0.35941 0.35978 0.36023 0.36062 Eigenvalues --- 0.36150 0.36303 0.36482 0.36521 0.36651 Eigenvalues --- 0.37592 0.41425 0.42097 0.42394 0.42941 Eigenvalues --- 0.43557 0.44935 0.45627 0.46338 0.46807 Eigenvalues --- 0.47081 0.47389 0.47964 0.48119 0.48349 Eigenvalues --- 0.48515 0.49788 0.49881 0.51417 0.52419 Eigenvalues --- 0.53412 0.53691 0.55765 0.57380 0.61444 Eigenvalues --- 0.65884 0.66622 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.95180565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32473 0.67527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 0.00000 -0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 0.00000 2.07561 A47 2.20754 0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 -0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10747 0.00000 -0.00000 0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 -0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 -0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 0.00000 2.08442 A65 2.07470 0.00000 -0.00000 0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A76 2.09979 -0.00000 -0.00000 0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 -0.00000 0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A81 2.09374 0.00000 -0.00000 0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 -0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 -0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -2.88941 0.00000 -0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 -0.00000 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-3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.420138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564564 2.599850 2 9 0 -3.557523 -0.954939 1.730066 3 9 0 -6.923280 -0.957160 -1.512500 4 8 0 -0.782778 0.322818 -1.210384 5 7 0 -2.190297 1.985954 0.815389 6 7 0 1.565138 -1.041410 0.233801 7 7 0 -1.982441 2.729206 -0.292501 8 7 0 -3.806069 3.454706 0.810801 9 7 0 8.666781 0.761394 -1.745553 10 6 0 -1.503945 -0.181648 -0.113383 11 6 0 -0.863047 -1.543072 0.272767 12 6 0 -1.380792 0.813996 1.059556 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774479 -2.470811 -0.935614 15 6 0 0.493387 -1.361066 0.887104 16 6 0 -3.929601 -0.772982 0.443077 17 6 0 -3.407206 -0.213531 -1.795959 18 6 0 2.658288 -0.932648 1.062058 19 6 0 -5.260554 -0.968887 0.133990 20 6 0 -4.733961 -0.399618 -2.159410 21 6 0 -3.286089 2.421708 1.449375 22 6 0 2.398955 -1.179854 2.382903 23 6 0 -5.637168 -0.774501 -1.182761 24 6 0 3.955666 -0.572924 0.480654 25 6 0 -2.976456 3.597020 -0.247350 26 6 0 5.120973 -0.529111 1.253703 27 6 0 4.036750 -0.264972 -0.881332 28 6 0 6.332997 -0.185604 0.687555 29 6 0 5.244079 0.079158 -1.459167 30 6 0 6.400911 0.121027 -0.675742 31 6 0 7.650894 0.474472 -1.265729 32 1 0 -1.516430 -1.984723 1.025797 33 1 0 -0.338437 1.115716 1.144980 34 1 0 -1.705056 0.377097 1.998837 35 1 0 -0.101385 -2.047786 -1.676928 36 1 0 -1.756116 -2.607140 -1.386211 37 1 0 -0.393862 -3.444499 -0.632651 38 1 0 -1.026620 1.258978 -1.300829 39 1 0 -2.679430 0.074201 -2.539691 40 1 0 -5.971774 -1.258428 0.891832 41 1 0 -5.066948 -0.258648 -3.176645 42 1 0 -3.653553 1.968105 2.354577 43 1 0 3.073662 -1.158553 3.221174 44 1 0 -3.098438 4.356329 -1.001423 45 1 0 5.086152 -0.769655 2.306645 46 1 0 3.136908 -0.298948 -1.476853 47 1 0 7.227904 -0.155425 1.291795 48 1 0 5.297836 0.316160 -2.511837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433277 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941260 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666597 3.075629 4.858649 7 N 5.852351 4.488272 6.284074 2.841198 1.350203 8 N 7.008629 4.511296 5.880416 4.799395 2.183568 9 N 9.328522 12.824170 15.686228 9.474857 11.222037 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543445 2.883898 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141141 6.358592 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210130 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251643 9.921461 4.310582 5.664615 19 C 6.520861 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583734 21 C 5.785917 3.399149 5.780883 4.212627 1.338873 22 C 1.710330 5.996366 10.105831 5.029230 5.791430 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625941 11.066697 5.110265 6.665791 25 C 6.972081 4.996814 6.157807 4.057100 2.083985 26 C 4.692452 8.701985 12.365239 6.453819 7.744181 27 C 4.963106 8.060300 10.999989 4.866377 6.835323 28 C 6.063484 9.975023 13.459733 7.382067 8.796507 29 C 6.277296 9.418533 12.211529 6.036909 8.004962 30 C 6.748448 10.301263 13.393906 7.206382 8.916853 31 C 8.171240 11.689594 14.646399 8.435217 10.171758 32 H 2.788484 2.392176 6.060764 3.295982 4.032945 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974616 6.910482 2.510323 5.181337 36 H 4.820728 3.960557 5.425676 3.092403 5.111954 37 H 3.909470 4.667878 7.042321 3.831150 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938881 2.573587 2.603255 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749568 5.408299 42 H 5.648147 2.990556 5.848297 4.863874 2.123803 43 H 2.442528 6.799814 11.062869 6.058489 6.586728 44 H 7.925323 5.990106 6.566871 4.655659 3.121571 45 H 4.421454 8.664865 12.603471 6.928732 7.922369 46 H 4.892310 7.451849 10.081761 3.977629 6.233319 47 H 6.760438 10.823897 14.448628 8.405988 9.670314 48 H 7.097879 9.900849 12.327842 6.218334 8.362462 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589551 10.926554 13.013872 0.000000 10 C 3.206087 2.955353 4.401926 10.343935 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578115 2.420345 3.594050 10.431929 1.543457 13 C 4.636084 3.281086 4.147203 11.760138 1.526418 14 C 2.980692 5.377076 6.881297 10.012020 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074043 4.245447 12.876849 2.557954 17 C 5.434107 3.598616 4.517770 12.113389 2.540567 18 C 1.375796 6.064682 7.816643 6.845031 4.389743 19 C 6.826807 4.960223 4.705504 14.159705 3.846174 20 C 6.768900 4.565715 4.953680 13.457308 3.829718 21 C 6.083191 2.197313 1.321075 12.483402 3.520755 22 C 2.309340 6.452531 7.902718 7.752306 4.739249 23 C 7.345141 5.140578 5.021294 14.397176 4.310287 24 C 2.448478 6.838344 8.750733 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076853 4.057656 26 C 3.734517 7.966547 9.785655 4.820135 6.773418 27 C 2.820504 6.748518 8.843592 4.820529 5.594282 28 C 4.865262 8.865841 10.773472 3.501910 7.877764 29 C 4.201955 7.785015 9.922311 3.501764 6.885854 30 C 5.056009 8.788064 10.840002 2.586259 7.930612 31 C 6.448482 9.941436 12.018975 1.159561 9.250377 32 H 3.318608 4.916930 5.905595 10.905014 2.132831 33 H 3.017786 2.715226 4.196072 9.464390 2.150590 34 H 3.977648 3.295389 3.911183 11.033728 2.194109 35 H 2.727815 5.317392 7.084553 9.207439 2.809683 36 H 4.013313 5.451973 6.765733 10.959605 2.750763 37 H 3.219201 6.383880 7.831075 10.051037 3.485416 38 H 3.789998 2.022842 4.123777 9.716347 1.926985 39 H 5.191648 3.547493 4.891107 11.394710 2.708172 40 H 7.568695 5.763562 5.187531 15.010756 4.704404 41 H 7.498561 5.172981 5.592721 13.845715 4.699414 42 H 6.386674 3.221632 2.148601 13.040624 3.915748 43 H 3.348696 7.281810 8.626862 7.722536 5.747008 44 H 7.239497 2.096557 2.144254 12.324677 4.891243 45 H 4.094884 8.304372 9.957628 5.620082 7.044974 46 H 2.438863 6.064663 8.217554 5.637023 4.838422 47 H 5.828486 9.780672 11.619507 3.483735 8.844230 48 H 4.828515 7.984402 10.186828 3.483564 7.229427 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483952 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659972 4.400561 5.861013 4.259170 2.213808 19 C 4.437006 4.368970 2.443186 4.850227 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473608 6.137143 4.769675 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919797 5.544048 6.993834 5.289807 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641881 8.275835 6.581767 4.716047 27 C 5.193601 5.854996 7.017613 5.293070 4.109040 28 C 7.334699 7.787177 9.377774 7.640226 5.960081 29 C 6.551963 7.125509 8.283531 6.557400 5.490748 30 C 7.512255 8.002897 9.385546 7.633568 6.287919 31 C 8.883954 9.332394 10.683360 8.931437 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715759 1.085484 2.893258 4.193752 3.015015 35 H 2.153178 4.161132 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641038 6.465978 41 H 5.587573 5.716967 3.413997 5.323643 6.974719 42 H 4.944616 2.859106 3.758214 6.230442 5.516699 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773813 8.533733 6.910367 4.843382 46 H 4.539676 5.299210 6.185938 4.506537 3.701971 47 H 8.272090 8.666220 10.353247 8.623253 6.853544 48 H 7.011935 7.589912 8.540375 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182265 6.836472 4.138223 4.804118 22 C 6.631673 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715181 1.466500 9.231234 9.083479 25 C 4.525714 4.135702 7.347297 5.119574 4.766332 26 C 9.090076 9.062553 2.502876 10.450994 10.430045 27 C 8.091655 7.500112 2.474411 9.379032 8.864366 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407501 8.662784 3.750552 10.676323 10.014033 30 C 10.429308 9.877549 4.258803 11.740245 11.245342 31 C 11.772171 11.092163 5.685481 13.067058 12.447784 32 H 2.762476 3.830726 4.305397 3.980667 4.796937 33 H 4.117803 4.453466 3.630844 5.440120 5.704021 34 H 2.948164 4.200789 4.650995 4.234489 5.202746 35 H 4.557936 3.782475 4.044919 5.573193 4.940649 36 H 3.381489 2.936555 5.318356 4.156437 3.786628 37 H 4.560224 4.568663 4.300820 5.513718 5.517133 38 H 3.949350 2.842644 4.895407 4.994826 4.151202 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695441 7.065714 4.017385 5.210516 43 H 7.544016 8.250232 2.210283 8.889648 9.512394 44 H 5.393259 4.648682 8.085241 5.858484 5.160902 45 H 9.206340 9.448691 2.733146 10.574236 10.794313 46 H 7.338009 6.552446 2.660211 8.576771 7.901051 47 H 11.206766 11.074438 4.640932 12.568366 12.452175 48 H 9.750042 8.750475 4.615133 10.960444 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896155 2.531850 9.738072 0.000000 25 C 2.087128 7.657140 5.202363 8.122361 0.000000 26 C 8.912033 3.017937 11.033321 1.399094 9.211215 27 C 8.140911 3.764918 9.692016 1.398718 8.031313 28 C 9.995262 4.397661 12.129704 2.417545 10.091987 29 C 9.311871 4.943819 10.918181 2.418290 9.023362 30 C 10.180728 5.202235 12.081985 2.792497 10.010048 31 C 11.435958 6.605466 13.346887 4.219194 11.123307 32 H 4.767363 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661776 3.880025 34 H 2.642349 4.406190 5.187508 5.937272 4.126707 35 H 6.316050 4.846362 5.701785 4.825975 6.494118 36 H 5.972494 5.788608 4.296804 6.344106 6.424783 37 H 6.863833 4.692761 5.909634 5.329521 7.510076 38 H 3.744432 5.590379 5.040449 5.599350 3.221509 39 H 4.668134 7.182937 3.363000 7.318863 4.213468 40 H 4.589898 8.502856 2.156405 9.959571 5.817650 41 H 5.635231 9.353977 2.137014 9.740748 5.274192 42 H 1.077115 6.822265 4.895853 8.238242 3.143541 43 H 7.510258 1.076282 9.768351 2.937915 8.440975 44 H 3.128000 8.504370 5.727430 8.732381 1.077059 45 H 9.000786 2.719395 11.276771 2.156605 9.518213 46 H 7.564369 4.027193 8.791874 2.139453 7.352786 47 H 10.826380 5.055564 13.115516 3.397027 10.980837 48 H 9.685469 5.882180 11.069340 3.398071 9.184544 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702845 5.015426 6.812540 6.246641 7.051471 34 H 6.926118 6.455692 8.163724 7.767692 8.539651 35 H 6.178025 4.575539 7.103504 5.757195 6.927190 36 H 7.653869 6.268808 8.694716 7.498284 8.630455 37 H 6.516995 5.459080 7.590387 6.699677 7.673576 38 H 6.893171 5.304349 7.759152 6.382689 7.540151 39 H 8.694833 6.926202 9.576349 7.996847 9.269795 40 H 11.122585 10.212817 12.353140 11.537405 12.547650 41 H 11.112825 9.388601 12.037280 10.458543 11.743528 42 H 9.189142 8.637043 10.351261 9.863094 10.662400 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824044 8.501868 10.603479 9.386230 10.405839 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369714 3.318824 0.000000 34 H 9.909625 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899631 2.502526 4.719788 4.512963 1.770743 37 H 8.970910 2.478217 4.894753 4.821676 1.768294 38 H 8.712975 4.021778 2.544819 3.482210 3.454301 39 H 10.416275 4.278370 4.487962 4.651816 3.448697 40 H 13.900903 4.516142 6.118426 4.701626 6.456244 41 H 12.881481 5.765937 6.551651 6.204200 5.486983 42 H 11.963615 4.685915 3.630384 2.540570 6.708078 43 H 6.614388 5.154724 4.596227 5.166089 5.904495 44 H 11.431833 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834549 5.859203 6.894222 6.664309 46 H 4.584629 5.546048 4.577478 5.998506 3.685784 47 H 2.667699 8.937587 7.673778 8.976707 8.130979 48 H 2.667345 8.015181 6.766030 8.330089 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061473 4.608891 2.381230 0.000000 40 H 4.977979 6.181914 5.966544 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337570 4.233709 43 H 6.830312 5.665796 6.565461 8.234399 9.341077 44 H 7.102098 8.264602 3.738403 4.569295 6.585286 45 H 7.989379 6.769402 7.382087 9.192570 11.158778 46 H 5.410883 4.803489 4.448941 5.924412 9.460410 47 H 9.689956 8.521316 8.766949 10.624890 13.251721 48 H 7.718222 7.075967 6.508009 7.980983 11.877222 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392855 7.468761 0.000000 44 H 5.468513 4.156261 9.291882 0.000000 45 H 11.550456 9.158607 2.244487 10.208161 0.000000 46 H 8.378196 8.119713 4.776440 7.795972 4.282052 47 H 13.082087 11.137549 4.688976 11.499918 2.448326 48 H 10.401976 10.321738 6.323696 9.439371 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199809536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801646267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3037 371. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000605 -0.000003272 -0.000001945 2 9 0.000000384 -0.000003331 -0.000000900 3 9 0.000000077 -0.000000001 -0.000000542 4 8 -0.000000228 0.000001393 0.000000617 5 7 -0.000000423 -0.000001833 0.000002965 6 7 0.000000393 0.000000144 -0.000001310 7 7 -0.000000841 -0.000000269 0.000004110 8 7 -0.000000915 -0.000002060 0.000004906 9 7 -0.000000254 0.000004880 0.000000299 10 6 -0.000000019 -0.000000292 0.000000044 11 6 0.000000394 -0.000000599 -0.000001843 12 6 -0.000000237 -0.000001706 0.000001339 13 6 -0.000000026 -0.000000251 -0.000000085 14 6 0.000000605 0.000001006 -0.000003095 15 6 0.000000496 -0.000001038 -0.000001798 16 6 0.000000272 -0.000001731 -0.000000539 17 6 -0.000000064 0.000001400 0.000000205 18 6 0.000000269 -0.000000645 -0.000001438 19 6 0.000000330 -0.000001701 -0.000000665 20 6 -0.000000116 0.000001505 -0.000000029 21 6 -0.000000482 -0.000002943 0.000003552 22 6 0.000000579 -0.000002485 -0.000001714 23 6 0.000000082 -0.000000078 -0.000000338 24 6 0.000000077 0.000000481 -0.000001006 25 6 -0.000001290 -0.000000480 0.000005266 26 6 0.000000318 -0.000000193 -0.000001051 27 6 0.000000018 0.000002373 -0.000000606 28 6 0.000000177 0.000000966 -0.000000956 29 6 0.000000008 0.000003490 -0.000000086 30 6 0.000000042 0.000002795 -0.000000332 31 6 -0.000000835 0.000003740 0.000000342 32 1 0.000000639 -0.000001813 -0.000002376 33 1 -0.000000251 -0.000001642 0.000001647 34 1 0.000000052 -0.000003167 0.000000771 35 1 0.000000423 0.000002205 -0.000002592 36 1 0.000000603 0.000001332 -0.000003187 37 1 0.000000919 0.000000715 -0.000004423 38 1 -0.000000496 0.000001420 0.000001895 39 1 -0.000000273 0.000002602 0.000000454 40 1 0.000000412 -0.000002923 -0.000001019 41 1 -0.000000245 0.000002758 0.000000221 42 1 -0.000000418 -0.000004229 0.000003137 43 1 0.000000599 -0.000003405 -0.000001667 44 1 -0.000001367 0.000000409 0.000006227 45 1 0.000000397 -0.000001649 -0.000001309 46 1 -0.000000081 0.000002898 -0.000000535 47 1 0.000000072 0.000000328 -0.000000731 48 1 -0.000000379 0.000004896 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000060 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.64D-11 DEPred=-3.42D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00255 0.00389 0.00424 0.00625 Eigenvalues --- 0.00836 0.01002 0.01307 0.01425 0.01607 Eigenvalues --- 0.01769 0.01860 0.01922 0.02113 0.02121 Eigenvalues --- 0.02180 0.02186 0.02204 0.02225 0.02229 Eigenvalues --- 0.02232 0.02242 0.02256 0.02269 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02437 Eigenvalues --- 0.02521 0.02539 0.02555 0.03259 0.04037 Eigenvalues --- 0.04714 0.04952 0.05178 0.05312 0.05567 Eigenvalues --- 0.05673 0.05750 0.06022 0.06375 0.06427 Eigenvalues --- 0.07530 0.08222 0.08615 0.09323 0.12816 Eigenvalues --- 0.14904 0.15436 0.15633 0.15978 0.15991 Eigenvalues --- 0.16001 0.16001 0.16002 0.16004 0.16013 Eigenvalues --- 0.16031 0.16068 0.16072 0.16689 0.17135 Eigenvalues --- 0.17914 0.19432 0.20284 0.21959 0.22200 Eigenvalues --- 0.22649 0.22863 0.23114 0.23943 0.24029 Eigenvalues --- 0.24349 0.24466 0.24734 0.24984 0.25080 Eigenvalues --- 0.25184 0.25845 0.26245 0.26779 0.27569 Eigenvalues --- 0.28399 0.29301 0.29573 0.30424 0.31181 Eigenvalues --- 0.32500 0.33450 0.34274 0.34754 0.34962 Eigenvalues --- 0.34989 0.35047 0.35239 0.35457 0.35885 Eigenvalues --- 0.35933 0.35941 0.35974 0.36019 0.36072 Eigenvalues --- 0.36166 0.36290 0.36496 0.36518 0.36655 Eigenvalues --- 0.37786 0.41781 0.42111 0.42479 0.42937 Eigenvalues --- 0.43550 0.44915 0.45592 0.46307 0.47019 Eigenvalues --- 0.47125 0.47397 0.48070 0.48118 0.48360 Eigenvalues --- 0.48555 0.49847 0.50604 0.51455 0.52353 Eigenvalues --- 0.53524 0.53724 0.55790 0.57401 0.61398 Eigenvalues --- 0.65920 0.66559 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.44297690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51596 0.48404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.793082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564558 2.599857 2 9 0 -3.557525 -0.954936 1.730067 3 9 0 -6.923277 -0.957165 -1.512505 4 8 0 -0.782775 0.322815 -1.210381 5 7 0 -2.190298 1.985956 0.815385 6 7 0 1.565138 -1.041409 0.233807 7 7 0 -1.982438 2.729206 -0.292506 8 7 0 -3.806070 3.454707 0.810788 9 7 0 8.666776 0.761397 -1.745560 10 6 0 -1.503944 -0.181648 -0.113380 11 6 0 -0.863047 -1.543071 0.272775 12 6 0 -1.380794 0.813998 1.059557 13 6 0 -2.968586 -0.394126 -0.487053 14 6 0 -0.774479 -2.470814 -0.935604 15 6 0 0.493387 -1.361064 0.887111 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407202 -0.213535 -1.795959 18 6 0 2.658289 -0.932647 1.062062 19 6 0 -5.260554 -0.968888 0.133988 20 6 0 -4.733957 -0.399624 -2.159412 21 6 0 -3.286093 2.421711 1.449366 22 6 0 2.398957 -1.179850 2.382907 23 6 0 -5.637165 -0.774504 -1.182764 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976454 3.597019 -0.247360 26 6 0 5.120980 -0.529142 1.253696 27 6 0 4.036742 -0.264941 -0.881324 28 6 0 6.333002 -0.185633 0.687545 29 6 0 5.244069 0.079190 -1.459161 30 6 0 6.400908 0.121029 -0.675745 31 6 0 7.650889 0.474475 -1.265734 32 1 0 -1.516430 -1.984719 1.025806 33 1 0 -0.338439 1.115718 1.144982 34 1 0 -1.705060 0.377102 1.998838 35 1 0 -0.101385 -2.047791 -1.676919 36 1 0 -1.756116 -2.607145 -1.386200 37 1 0 -0.393861 -3.444501 -0.632637 38 1 0 -1.026617 1.258975 -1.300829 39 1 0 -2.679425 0.074195 -2.539691 40 1 0 -5.971775 -1.258428 0.891829 41 1 0 -5.066941 -0.258656 -3.176648 42 1 0 -3.653560 1.968110 2.354568 43 1 0 3.073664 -1.158546 3.221178 44 1 0 -3.098433 4.356327 -1.001436 45 1 0 5.086166 -0.769712 2.306631 46 1 0 3.136894 -0.298894 -1.476838 47 1 0 7.227915 -0.155478 1.291778 48 1 0 5.297819 0.316216 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941263 3.369689 6.040044 2.975044 0.000000 6 N 2.557699 5.337410 8.666595 3.075627 4.858649 7 N 5.852352 4.488273 6.284076 2.841197 1.350203 8 N 7.008633 4.511297 5.880415 4.799394 2.183568 9 N 9.328522 12.824170 15.686220 9.474850 11.222033 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543447 2.883899 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977165 4.290670 16 C 5.210134 1.351995 3.580547 3.719839 3.282610 17 C 6.197003 3.606262 3.605012 2.741932 3.624602 18 C 2.533484 6.251646 9.921461 4.310580 5.664617 19 C 6.520865 2.334089 2.340026 4.850394 4.315308 20 C 7.351505 4.101269 2.349992 4.127277 4.583734 21 C 5.785922 3.399149 5.780881 4.212626 1.338873 22 C 1.710330 5.996371 10.105833 5.029228 5.791434 23 C 7.462261 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625943 11.066694 5.110262 6.665792 25 C 6.972083 4.996815 6.157808 4.057099 2.083985 26 C 4.692453 8.701993 12.365241 6.453823 7.744199 27 C 4.963105 8.060294 10.999980 4.866362 6.835304 28 C 6.063485 9.975030 13.459733 7.382068 8.796521 29 C 6.277295 9.418528 12.211519 6.036895 8.004944 30 C 6.748448 10.301263 13.393900 7.206376 8.916851 31 C 8.171239 11.689594 14.646392 8.435210 10.171755 32 H 2.788484 2.392176 6.060766 3.295982 4.032944 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184665 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974614 6.910478 2.510324 5.181337 36 H 4.820728 3.960554 5.425673 3.092406 5.111954 37 H 3.909468 4.667877 7.042320 3.831150 5.900324 38 H 5.131484 4.526945 6.302911 0.971615 2.522105 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938886 2.573587 2.603255 5.817675 4.983116 41 H 8.298861 5.180636 2.589067 4.749568 5.408298 42 H 5.648154 2.990555 5.848293 4.863873 2.123803 43 H 2.442528 6.799820 11.062872 6.058488 6.586731 44 H 7.925324 5.990107 6.566873 4.655658 3.121571 45 H 4.421456 8.664879 12.603477 6.928741 7.922401 46 H 4.892308 7.451837 10.081747 3.977603 6.233281 47 H 6.760439 10.823907 14.448631 8.405993 9.670337 48 H 7.097878 9.900839 12.327827 6.218314 8.362431 6 7 8 9 10 6 N 0.000000 7 N 5.203829 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589550 10.926545 13.013866 0.000000 10 C 3.206087 2.955353 4.401926 10.343930 0.000000 11 C 2.479771 4.452520 5.824829 10.010083 1.553492 12 C 3.578116 2.420345 3.594050 10.431927 1.543457 13 C 4.636083 3.281088 4.147202 11.760132 1.526418 14 C 2.980692 5.377076 6.881296 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505270 4.074045 4.245447 12.876846 2.557954 17 C 5.434104 3.598618 4.517768 12.113380 2.540567 18 C 1.375796 6.064682 7.816645 6.845030 4.389743 19 C 6.826807 4.960225 4.705505 14.159700 3.846174 20 C 6.768898 4.565717 4.953679 13.457298 3.829718 21 C 6.083192 2.197313 1.321075 12.483400 3.520754 22 C 2.309340 6.452532 7.902723 7.752305 4.739250 23 C 7.345139 5.140581 5.021294 14.397168 4.310287 24 C 2.448477 6.838342 8.750734 5.378755 5.505753 25 C 6.509424 1.320305 1.352107 12.076844 4.057655 26 C 3.734516 7.966563 9.785675 4.820134 6.773424 27 C 2.820504 6.748492 8.843569 4.820528 5.594272 28 C 4.865261 8.865852 10.773489 3.501909 7.877768 29 C 4.201955 7.784991 9.922288 3.501764 6.885844 30 C 5.056008 8.788057 10.839999 2.586259 7.930609 31 C 6.448481 9.941428 12.018970 1.159561 9.250373 32 H 3.318608 4.916930 5.905594 10.905013 2.132831 33 H 3.017788 2.715225 4.196072 9.464389 2.150590 34 H 3.977650 3.295389 3.911184 11.033729 2.194109 35 H 2.727815 5.317392 7.084551 9.207437 2.809683 36 H 4.013313 5.451975 6.765731 10.959603 2.750763 37 H 3.219201 6.383880 7.831074 10.051036 3.485416 38 H 3.789995 2.022842 4.123775 9.716338 1.926985 39 H 5.191645 3.547494 4.891104 11.394699 2.708172 40 H 7.568695 5.763565 5.187532 15.010753 4.704404 41 H 7.498558 5.172983 5.592719 13.845703 4.699414 42 H 6.386676 3.221632 2.148601 13.040624 3.915747 43 H 3.348696 7.281810 8.626867 7.722536 5.747009 44 H 7.239494 2.096557 2.144253 12.324666 4.891243 45 H 4.094882 8.304402 9.957666 5.620082 7.044986 46 H 2.438863 6.064618 8.217512 5.637022 4.838403 47 H 5.828484 9.780694 11.619536 3.483735 8.844237 48 H 4.828515 7.984363 10.186790 3.483564 7.229412 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392204 3.573059 4.871374 18 C 3.659972 4.400564 5.861013 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803993 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473612 6.137145 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497085 24 C 4.919796 5.544049 6.993832 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148076 6.641896 8.275839 6.581759 4.716046 27 C 5.193601 5.854983 7.017603 5.293077 4.109039 28 C 7.334698 7.787189 9.377776 7.640219 5.960081 29 C 6.551962 7.125496 8.283522 6.557405 5.490747 30 C 7.512254 8.002897 9.385542 7.633567 6.287918 31 C 8.883953 9.332393 10.683355 8.931436 7.696348 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756101 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716967 3.413997 5.323642 6.974719 42 H 4.944615 2.859107 3.758211 6.230440 5.516701 43 H 4.933421 5.329703 7.130505 5.814558 3.485213 44 H 6.436106 4.443655 4.779984 7.212139 7.011158 45 H 6.334650 6.773839 8.533742 6.910354 4.843382 46 H 4.539675 5.299182 6.185922 4.506552 3.701971 47 H 8.272089 8.666238 10.353252 8.623243 6.853543 48 H 7.011934 7.589890 8.540360 6.864752 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182263 6.836475 4.138221 4.804115 22 C 6.631676 7.218599 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715178 1.466500 9.231234 9.083476 25 C 4.525715 4.135702 7.347298 5.119575 4.766332 26 C 9.090081 9.062555 2.502876 10.450999 10.430046 27 C 8.091647 7.500100 2.474411 9.379025 8.864356 28 C 10.282304 10.051873 3.768529 11.633162 11.429284 29 C 9.407494 8.662772 3.750552 10.676315 10.014021 30 C 10.429306 9.877542 4.258803 11.740242 11.245335 31 C 11.772168 11.092154 5.685480 13.067053 12.447776 32 H 2.762477 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948163 4.200789 4.651000 4.234489 5.202746 35 H 4.557934 3.782472 4.044918 5.573189 4.940645 36 H 3.381486 2.936555 5.318355 4.156434 3.786627 37 H 4.560223 4.568663 4.300818 5.513717 5.517132 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353144 4.695438 7.065719 4.017382 5.210512 43 H 7.544020 8.250233 2.210283 8.889652 9.512395 44 H 5.393261 4.648682 8.085240 5.858486 5.160903 45 H 9.206351 9.448697 2.733146 10.574245 10.794319 46 H 7.337996 6.552429 2.660210 8.576758 7.901034 47 H 11.206773 11.074440 4.640932 12.568372 12.452177 48 H 9.750030 8.750457 4.615133 10.960432 10.063456 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896158 2.531850 9.738070 0.000000 25 C 2.087128 7.657142 5.202363 8.122359 0.000000 26 C 8.912054 3.017938 11.033323 1.399094 9.211233 27 C 8.140892 3.764917 9.692007 1.398718 8.031287 28 C 9.995279 4.397662 12.129704 2.417545 10.092001 29 C 9.311853 4.943818 10.918171 2.418289 9.023336 30 C 10.180728 5.202235 12.081980 2.792496 10.010042 31 C 11.435956 6.605465 13.346881 4.219194 11.123300 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780929 6.088337 4.661778 3.880025 34 H 2.642349 4.406196 5.187508 5.937276 4.126707 35 H 6.316049 4.846361 5.701781 4.825974 6.494116 36 H 5.972492 5.788607 4.296801 6.344105 6.424783 37 H 6.863832 4.692759 5.909632 5.329519 7.510076 38 H 3.744430 5.590379 5.040450 5.599346 3.221508 39 H 4.668132 7.182936 3.363000 7.318859 4.213466 40 H 4.589897 8.502861 2.156405 9.959572 5.817651 41 H 5.635228 9.353977 2.137014 9.740743 5.274192 42 H 1.077115 6.822273 4.895849 8.238247 3.143541 43 H 7.510265 1.076282 9.768354 2.937915 8.440977 44 H 3.128000 8.504371 5.727431 8.732378 1.077059 45 H 9.000822 2.719397 11.276778 2.156605 9.518248 46 H 7.564332 4.027191 8.791859 2.139453 7.352739 47 H 10.826408 5.055565 13.115519 3.397027 10.980862 48 H 9.685438 5.882179 11.069325 3.398071 9.184502 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492606 8.367418 33 H 5.702862 5.015410 6.812554 6.246627 7.051471 34 H 6.926135 6.455683 8.163737 7.767684 8.539653 35 H 6.178017 4.575546 7.103497 5.757200 6.927189 36 H 7.653862 6.268814 8.694710 7.498288 8.630453 37 H 6.516982 5.459092 7.590375 6.699687 7.673575 38 H 6.893178 5.304329 7.759157 6.382669 7.540144 39 H 8.694833 6.926189 9.576347 7.996833 9.269786 40 H 11.122591 10.212811 12.353144 11.537398 12.547648 41 H 11.112824 9.388589 12.037277 10.458530 11.743519 42 H 9.189164 8.637028 10.351280 9.863080 10.662402 43 H 2.908374 4.307733 4.241360 5.305490 5.281464 44 H 9.824061 8.501839 10.603492 9.386201 10.405830 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369714 3.318822 0.000000 34 H 9.909627 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970909 2.478217 4.894753 4.821676 1.768294 38 H 8.712966 4.021778 2.544819 3.482210 3.454302 39 H 10.416265 4.278371 4.487962 4.651816 3.448694 40 H 13.900900 4.516143 6.118426 4.701626 6.456240 41 H 12.881471 5.765939 6.551651 6.204200 5.486979 42 H 11.963616 4.685914 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596229 5.166095 5.904494 44 H 11.431822 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834546 5.859233 6.894249 6.664296 46 H 4.584629 5.546049 4.577445 5.998484 3.685801 47 H 2.667699 8.937586 7.673800 8.976727 8.130969 48 H 2.667345 8.015182 6.766007 8.330073 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061475 4.608891 2.381231 0.000000 40 H 4.977975 6.181912 5.966545 4.938703 0.000000 41 H 4.436516 6.201554 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337567 4.233707 43 H 6.830312 5.665794 6.565460 8.234398 9.341083 44 H 7.102099 8.264602 3.738402 4.569295 6.585288 45 H 7.989367 6.769379 7.382103 9.192574 11.158789 46 H 5.410896 4.803515 4.448905 5.924392 9.460399 47 H 9.689946 8.521298 8.766960 10.624891 13.251728 48 H 7.718231 7.075986 6.507980 7.980964 11.877211 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392856 7.468770 0.000000 44 H 5.468513 4.156261 9.291883 0.000000 45 H 11.550459 9.158644 2.244493 10.208195 0.000000 46 H 8.378179 8.119682 4.776438 7.795922 4.282052 47 H 13.082086 11.137578 4.688979 11.499943 2.448326 48 H 10.401958 10.321711 6.323695 9.439324 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201144716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802981425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2688 1948. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2467 982. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000710 -0.000003285 -0.000002099 2 9 0.000000412 -0.000003353 -0.000000769 3 9 0.000000161 0.000000004 -0.000000501 4 8 -0.000000237 0.000001352 0.000000638 5 7 -0.000000532 -0.000001657 0.000002952 6 7 0.000000207 0.000000082 -0.000001494 7 7 -0.000000946 -0.000000232 0.000003781 8 7 -0.000001111 -0.000002373 0.000005042 9 7 -0.000000435 0.000004822 0.000000381 10 6 0.000000079 -0.000000307 -0.000000010 11 6 0.000000457 -0.000000577 -0.000001829 12 6 -0.000000149 -0.000001851 0.000001353 13 6 0.000000073 -0.000000186 -0.000000156 14 6 0.000000612 0.000000990 -0.000003093 15 6 0.000000409 -0.000001008 -0.000001667 16 6 0.000000195 -0.000001752 -0.000000534 17 6 -0.000000187 0.000001397 0.000000098 18 6 0.000000367 -0.000000647 -0.000001239 19 6 0.000000251 -0.000001714 -0.000000688 20 6 -0.000000096 0.000001490 0.000000070 21 6 -0.000000617 -0.000002838 0.000003825 22 6 0.000000490 -0.000002491 -0.000001590 23 6 0.000000070 -0.000000045 -0.000000488 24 6 0.000000262 0.000000506 -0.000000968 25 6 -0.000000835 -0.000000423 0.000005274 26 6 0.000000255 -0.000000185 -0.000001001 27 6 -0.000000045 0.000002342 -0.000000661 28 6 0.000000031 0.000000898 -0.000000600 29 6 -0.000000214 0.000003440 -0.000000255 30 6 -0.000000112 0.000002756 -0.000000310 31 6 -0.000000190 0.000003929 0.000000045 32 1 0.000000634 -0.000001812 -0.000002383 33 1 -0.000000262 -0.000001616 0.000001650 34 1 0.000000036 -0.000003177 0.000000788 35 1 0.000000420 0.000002205 -0.000002596 36 1 0.000000610 0.000001335 -0.000003181 37 1 0.000000911 0.000000735 -0.000004429 38 1 -0.000000516 0.000001434 0.000001924 39 1 -0.000000281 0.000002601 0.000000489 40 1 0.000000414 -0.000002930 -0.000001004 41 1 -0.000000235 0.000002760 0.000000255 42 1 -0.000000374 -0.000004184 0.000003052 43 1 0.000000599 -0.000003395 -0.000001704 44 1 -0.000001393 0.000000436 0.000006202 45 1 0.000000391 -0.000001578 -0.000001368 46 1 -0.000000082 0.000002851 -0.000000553 47 1 0.000000142 0.000000393 -0.000000711 48 1 -0.000000347 0.000004857 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000036 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= -1.23D-11 DEPred=-1.79D-11 R= 6.85D-01 Trust test= 6.85D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00232 0.00329 0.00395 0.00608 Eigenvalues --- 0.00831 0.01000 0.01309 0.01400 0.01606 Eigenvalues --- 0.01737 0.01859 0.01923 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02198 0.02225 0.02230 Eigenvalues --- 0.02233 0.02242 0.02256 0.02267 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02445 Eigenvalues --- 0.02528 0.02542 0.02556 0.03260 0.04053 Eigenvalues --- 0.04750 0.04957 0.05180 0.05275 0.05560 Eigenvalues --- 0.05673 0.05750 0.05990 0.06369 0.06453 Eigenvalues --- 0.07497 0.08270 0.08572 0.09340 0.12716 Eigenvalues --- 0.14836 0.15449 0.15641 0.15975 0.15991 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16025 0.16045 0.16069 0.16532 0.17123 Eigenvalues --- 0.17994 0.19505 0.20269 0.21951 0.22159 Eigenvalues --- 0.22748 0.22903 0.23052 0.23902 0.24039 Eigenvalues --- 0.24367 0.24472 0.24733 0.24982 0.25070 Eigenvalues --- 0.25180 0.25847 0.26187 0.26841 0.27688 Eigenvalues --- 0.28460 0.29463 0.29580 0.30407 0.31358 Eigenvalues --- 0.32564 0.33342 0.34330 0.34738 0.34964 Eigenvalues --- 0.34988 0.35028 0.35255 0.35414 0.35848 Eigenvalues --- 0.35934 0.35944 0.35981 0.36017 0.36057 Eigenvalues --- 0.36147 0.36313 0.36464 0.36522 0.36665 Eigenvalues --- 0.37637 0.41559 0.42189 0.42381 0.42952 Eigenvalues --- 0.43557 0.44934 0.45668 0.46373 0.46771 Eigenvalues --- 0.47058 0.47390 0.47900 0.48131 0.48369 Eigenvalues --- 0.48515 0.49730 0.49887 0.51473 0.52481 Eigenvalues --- 0.53415 0.53695 0.55808 0.57408 0.61558 Eigenvalues --- 0.65932 0.66688 1.28557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.03197198D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58669 0.41331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 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-0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.251327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564561 2.599855 2 9 0 -3.557525 -0.954937 1.730066 3 9 0 -6.923278 -0.957163 -1.512504 4 8 0 -0.782776 0.322817 -1.210382 5 7 0 -2.190298 1.985956 0.815387 6 7 0 1.565138 -1.041410 0.233805 7 7 0 -1.982440 2.729206 -0.292503 8 7 0 -3.806071 3.454705 0.810792 9 7 0 8.666778 0.761395 -1.745558 10 6 0 -1.503944 -0.181648 -0.113381 11 6 0 -0.863047 -1.543071 0.272772 12 6 0 -1.380793 0.813998 1.059557 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774478 -2.470812 -0.935608 15 6 0 0.493388 -1.361064 0.887109 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407204 -0.213533 -1.795959 18 6 0 2.658289 -0.932647 1.062060 19 6 0 -5.260554 -0.968887 0.133988 20 6 0 -4.733958 -0.399621 -2.159412 21 6 0 -3.286093 2.421709 1.449369 22 6 0 2.398956 -1.179851 2.382906 23 6 0 -5.637166 -0.774503 -1.182763 24 6 0 3.955666 -0.572924 0.480655 25 6 0 -2.976455 3.597020 -0.247355 26 6 0 5.120978 -0.529129 1.253699 27 6 0 4.036745 -0.264955 -0.881327 28 6 0 6.333000 -0.185622 0.687549 29 6 0 5.244074 0.079176 -1.459164 30 6 0 6.400909 0.121027 -0.675744 31 6 0 7.650891 0.474473 -1.265733 32 1 0 -1.516430 -1.984720 1.025803 33 1 0 -0.338438 1.115718 1.144981 34 1 0 -1.705059 0.377100 1.998838 35 1 0 -0.101385 -2.047789 -1.676922 36 1 0 -1.756116 -2.607143 -1.386204 37 1 0 -0.393861 -3.444500 -0.632643 38 1 0 -1.026618 1.258977 -1.300828 39 1 0 -2.679427 0.074198 -2.539691 40 1 0 -5.971775 -1.258428 0.891830 41 1 0 -5.066943 -0.258652 -3.176647 42 1 0 -3.653559 1.968106 2.354571 43 1 0 3.073664 -1.158548 3.221177 44 1 0 -3.098435 4.356329 -1.001430 45 1 0 5.086160 -0.769688 2.306637 46 1 0 3.136900 -0.298916 -1.476844 47 1 0 7.227911 -0.155456 1.291785 48 1 0 5.297826 0.316192 -2.511830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941263 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075628 4.858650 7 N 5.852352 4.488273 6.284075 2.841198 1.350203 8 N 7.008632 4.511295 5.880413 4.799394 2.183568 9 N 9.328522 12.824170 15.686223 9.474853 11.222036 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543447 2.883899 6.361732 2.398230 1.445130 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141140 6.358591 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290670 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197003 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251645 9.921461 4.310581 5.664616 19 C 6.520864 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583733 21 C 5.785920 3.399148 5.780881 4.212626 1.338873 22 C 1.710330 5.996370 10.105832 5.029229 5.791433 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110263 6.665792 25 C 6.972083 4.996815 6.157808 4.057100 2.083985 26 C 4.692453 8.701991 12.365241 6.453821 7.744193 27 C 4.963106 8.060297 10.999984 4.866368 6.835313 28 C 6.063484 9.975027 13.459733 7.382068 8.796516 29 C 6.277296 9.418530 12.211522 6.036901 8.004953 30 C 6.748448 10.301263 13.393902 7.206378 8.916853 31 C 8.171239 11.689594 14.646395 8.435212 10.171757 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184663 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910479 2.510323 5.181337 36 H 4.820728 3.960555 5.425674 3.092405 5.111954 37 H 3.909469 4.667878 7.042320 3.831150 5.900324 38 H 5.131484 4.526945 6.302911 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938885 2.573587 2.603255 5.817675 4.983116 41 H 8.298860 5.180636 2.589067 4.749568 5.408298 42 H 5.648152 2.990554 5.848293 4.863873 2.123803 43 H 2.442528 6.799818 11.062871 6.058488 6.586730 44 H 7.925324 5.990107 6.566872 4.655659 3.121571 45 H 4.421455 8.664874 12.603475 6.928737 7.922389 46 H 4.892309 7.451843 10.081752 3.977614 6.233297 47 H 6.760439 10.823903 14.448630 8.405991 9.670328 48 H 7.097878 9.900843 12.327833 6.218323 8.362445 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589550 10.926550 13.013870 0.000000 10 C 3.206087 2.955353 4.401925 10.343932 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578116 2.420345 3.594050 10.431929 1.543457 13 C 4.636083 3.281087 4.147201 11.760135 1.526418 14 C 2.980691 5.377076 6.881295 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505270 4.074044 4.245445 12.876847 2.557954 17 C 5.434105 3.598617 4.517767 12.113383 2.540567 18 C 1.375796 6.064682 7.816645 6.845031 4.389743 19 C 6.826807 4.960224 4.705503 14.159702 3.846174 20 C 6.768898 4.565716 4.953677 13.457301 3.829718 21 C 6.083192 2.197313 1.321075 12.483402 3.520754 22 C 2.309340 6.452532 7.902722 7.752305 4.739250 23 C 7.345140 5.140580 5.021292 14.397171 4.310287 24 C 2.448477 6.838343 8.750735 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076848 4.057655 26 C 3.734516 7.966557 9.785668 4.820134 6.773422 27 C 2.820504 6.748504 8.843580 4.820528 5.594276 28 C 4.865262 8.865848 10.773483 3.501909 7.877767 29 C 4.201955 7.785002 9.922299 3.501764 6.885849 30 C 5.056009 8.788061 10.840002 2.586259 7.930610 31 C 6.448481 9.941432 12.018974 1.159561 9.250374 32 H 3.318608 4.916930 5.905594 10.905013 2.132831 33 H 3.017788 2.715225 4.196072 9.464390 2.150590 34 H 3.977650 3.295389 3.911184 11.033729 2.194109 35 H 2.727814 5.317392 7.084551 9.207437 2.809683 36 H 4.013312 5.451975 6.765731 10.959603 2.750763 37 H 3.219200 6.383880 7.831073 10.051035 3.485416 38 H 3.789997 2.022842 4.123776 9.716342 1.926985 39 H 5.191646 3.547494 4.891104 11.394703 2.708172 40 H 7.568695 5.763564 5.187530 15.010754 4.704404 41 H 7.498559 5.172982 5.592718 13.845707 4.699414 42 H 6.386676 3.221632 2.148601 13.040625 3.915746 43 H 3.348696 7.281810 8.626866 7.722536 5.747008 44 H 7.239496 2.096557 2.144254 12.324671 4.891243 45 H 4.094883 8.304390 9.957652 5.620082 7.044981 46 H 2.438863 6.064637 8.217530 5.637022 4.838411 47 H 5.828485 9.780685 11.619526 3.483735 8.844234 48 H 4.828515 7.984380 10.186807 3.483564 7.229418 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793226 2.523263 3.432122 5.994422 5.376801 22 C 3.901956 4.473610 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155995 6.497085 24 C 4.919797 5.544049 6.993833 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641890 8.275838 6.581762 4.716047 27 C 5.193601 5.854989 7.017607 5.293074 4.109040 28 C 7.334699 7.787185 9.377776 7.640222 5.960081 29 C 6.551962 7.125502 8.283526 6.557402 5.490747 30 C 7.512254 8.002898 9.385544 7.633567 6.287918 31 C 8.883953 9.332394 10.683357 8.931436 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641037 6.465979 41 H 5.587573 5.716967 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933421 5.329702 7.130504 5.814558 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334650 6.773829 8.533739 6.910359 4.843382 46 H 4.539675 5.299195 6.185929 4.506545 3.701971 47 H 8.272089 8.666231 10.353250 8.623247 6.853543 48 H 7.011934 7.589900 8.540366 6.864747 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182263 6.836475 4.138221 4.804115 22 C 6.631675 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715179 1.466500 9.231234 9.083477 25 C 4.525715 4.135702 7.347298 5.119575 4.766332 26 C 9.090079 9.062554 2.502876 10.450997 10.430046 27 C 8.091651 7.500105 2.474411 9.379028 8.864360 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407497 8.662777 3.750552 10.676318 10.014026 30 C 10.429307 9.877545 4.258803 11.740243 11.245337 31 C 11.772169 11.092157 5.685480 13.067055 12.447779 32 H 2.762476 3.830727 4.305398 3.980668 4.796938 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557935 3.782473 4.044918 5.573190 4.940647 36 H 3.381487 2.936555 5.318355 4.156435 3.786627 37 H 4.560224 4.568663 4.300819 5.513717 5.517132 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353143 4.695438 7.065718 4.017382 5.210512 43 H 7.544018 8.250233 2.210283 8.889651 9.512395 44 H 5.393260 4.648682 8.085241 5.858486 5.160903 45 H 9.206347 9.448695 2.733146 10.574241 10.794316 46 H 7.338001 6.552436 2.660210 8.576764 7.901041 47 H 11.206771 11.074439 4.640932 12.568370 12.452176 48 H 9.750035 8.750464 4.615133 10.960437 10.063463 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761453 8.800997 0.000000 24 C 7.896158 2.531850 9.738071 0.000000 25 C 2.087128 7.657141 5.202363 8.122360 0.000000 26 C 8.912046 3.017938 11.033323 1.399094 9.211226 27 C 8.140901 3.764917 9.692010 1.398718 8.031298 28 C 9.995274 4.397662 12.129704 2.417545 10.091996 29 C 9.311862 4.943819 10.918175 2.418289 9.023347 30 C 10.180729 5.202235 12.081982 2.792497 10.010045 31 C 11.435958 6.605465 13.346883 4.219194 11.123303 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780929 6.088336 4.661778 3.880025 34 H 2.642349 4.406194 5.187508 5.937275 4.126708 35 H 6.316049 4.846361 5.701782 4.825974 6.494117 36 H 5.972492 5.788607 4.296802 6.344105 6.424784 37 H 6.863832 4.692760 5.909633 5.329519 7.510076 38 H 3.744431 5.590379 5.040450 5.599348 3.221509 39 H 4.668132 7.182936 3.363000 7.318860 4.213467 40 H 4.589897 8.502859 2.156405 9.959572 5.817651 41 H 5.635228 9.353977 2.137014 9.740745 5.274192 42 H 1.077115 6.822271 4.895849 8.238246 3.143541 43 H 7.510263 1.076282 9.768353 2.937915 8.440976 44 H 3.128000 8.504371 5.727431 8.732380 1.077059 45 H 9.000808 2.719397 11.276775 2.156605 9.518234 46 H 7.564348 4.027192 8.791865 2.139454 7.352759 47 H 10.826398 5.055565 13.115518 3.397027 10.980852 48 H 9.685452 5.882179 11.069331 3.398071 9.184520 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367418 33 H 5.702856 5.015418 6.812549 6.246634 7.051472 34 H 6.926129 6.455687 8.163732 7.767688 8.539653 35 H 6.178020 4.575542 7.103499 5.757198 6.927189 36 H 7.653865 6.268811 8.694712 7.498286 8.630453 37 H 6.516987 5.459087 7.590379 6.699682 7.673574 38 H 6.893175 5.304337 7.759155 6.382677 7.540147 39 H 8.694833 6.926194 9.576347 7.996838 9.269789 40 H 11.122589 10.212813 12.353143 11.537401 12.547649 41 H 11.112824 9.388593 12.037278 10.458535 11.743522 42 H 9.189156 8.637035 10.351274 9.863087 10.662403 43 H 2.908373 4.307734 4.241360 5.305491 5.281464 44 H 9.824055 8.501852 10.603487 9.386214 10.405835 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369715 3.318823 0.000000 34 H 9.909627 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821676 1.768294 38 H 8.712970 4.021778 2.544818 3.482210 3.454302 39 H 10.416269 4.278370 4.487962 4.651816 3.448695 40 H 13.900901 4.516143 6.118426 4.701626 6.456242 41 H 12.881474 5.765938 6.551651 6.204200 5.486981 42 H 11.963617 4.685913 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596228 5.166093 5.904494 44 H 11.431827 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834547 5.859221 6.894238 6.664301 46 H 4.584629 5.546049 4.577460 5.998494 3.685793 47 H 2.667699 8.937586 7.673791 8.976719 8.130972 48 H 2.667345 8.015181 6.766018 8.330080 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061474 4.608891 2.381231 0.000000 40 H 4.977977 6.181913 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206980 6.988947 4.556932 5.337567 4.233706 43 H 6.830312 5.665795 6.565460 8.234398 9.341081 44 H 7.102099 8.264602 3.738403 4.569295 6.585287 45 H 7.989372 6.769388 7.382096 9.192572 11.158785 46 H 5.410890 4.803503 4.448920 5.924400 9.460404 47 H 9.689950 8.521305 8.766955 10.624890 13.251725 48 H 7.718227 7.075977 6.507992 7.980971 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468768 0.000000 44 H 5.468514 4.156261 9.291882 0.000000 45 H 11.550458 9.158630 2.244491 10.208181 0.000000 46 H 8.378186 8.119696 4.776439 7.795943 4.282052 47 H 13.082086 11.137568 4.688978 11.499933 2.448326 48 H 10.401965 10.321723 6.323696 9.439344 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200550416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802387126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1859. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2264 2031. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000761 -0.000003155 -0.000002214 2 9 0.000000433 -0.000003359 -0.000000719 3 9 0.000000179 0.000000008 -0.000000495 4 8 -0.000000250 0.000001376 0.000000645 5 7 -0.000000619 -0.000001602 0.000002882 6 7 0.000000043 0.000000146 -0.000001608 7 7 -0.000000778 0.000000100 0.000003855 8 7 -0.000000914 -0.000002145 0.000005395 9 7 -0.000000419 0.000004824 0.000000375 10 6 0.000000109 -0.000000313 -0.000000005 11 6 0.000000541 -0.000000609 -0.000001824 12 6 -0.000000080 -0.000001966 0.000001371 13 6 0.000000136 -0.000000164 -0.000000189 14 6 0.000000603 0.000001015 -0.000003090 15 6 0.000000298 -0.000001130 -0.000001576 16 6 0.000000182 -0.000001754 -0.000000517 17 6 -0.000000251 0.000001400 0.000000033 18 6 0.000000495 -0.000000659 -0.000001062 19 6 0.000000165 -0.000001720 -0.000000732 20 6 -0.000000088 0.000001484 0.000000112 21 6 -0.000000853 -0.000002927 0.000003777 22 6 0.000000424 -0.000002563 -0.000001521 23 6 0.000000104 -0.000000040 -0.000000514 24 6 0.000000320 0.000000524 -0.000000975 25 6 -0.000000934 -0.000000901 0.000004930 26 6 0.000000336 -0.000000196 -0.000000978 27 6 -0.000000026 0.000002381 -0.000000725 28 6 0.000000015 0.000000896 -0.000000718 29 6 -0.000000080 0.000003484 -0.000000213 30 6 -0.000000079 0.000002764 -0.000000320 31 6 -0.000000353 0.000003888 0.000000114 32 1 0.000000635 -0.000001804 -0.000002386 33 1 -0.000000259 -0.000001615 0.000001649 34 1 0.000000020 -0.000003170 0.000000805 35 1 0.000000407 0.000002194 -0.000002591 36 1 0.000000604 0.000001329 -0.000003190 37 1 0.000000909 0.000000734 -0.000004429 38 1 -0.000000516 0.000001440 0.000001914 39 1 -0.000000278 0.000002598 0.000000499 40 1 0.000000422 -0.000002930 -0.000000995 41 1 -0.000000225 0.000002755 0.000000273 42 1 -0.000000370 -0.000004182 0.000003036 43 1 0.000000597 -0.000003401 -0.000001728 44 1 -0.000001397 0.000000459 0.000006217 45 1 0.000000387 -0.000001613 -0.000001385 46 1 -0.000000121 0.000002880 -0.000000558 47 1 0.000000130 0.000000354 -0.000000719 48 1 -0.000000368 0.000004883 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000050 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= -9.09D-12 DEPred=-6.25D-12 R= 1.45D+00 Trust test= 1.45D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00257 0.00390 0.00390 0.00623 Eigenvalues --- 0.00837 0.01001 0.01305 0.01408 0.01607 Eigenvalues --- 0.01750 0.01858 0.01923 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02224 0.02229 Eigenvalues --- 0.02231 0.02242 0.02256 0.02267 0.02284 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02450 Eigenvalues --- 0.02529 0.02552 0.02557 0.03260 0.04036 Eigenvalues --- 0.04747 0.04955 0.05174 0.05301 0.05562 Eigenvalues --- 0.05673 0.05751 0.06001 0.06391 0.06441 Eigenvalues --- 0.07527 0.08234 0.08606 0.09325 0.12752 Eigenvalues --- 0.14876 0.15440 0.15622 0.15981 0.15990 Eigenvalues --- 0.16001 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16034 0.16053 0.16071 0.16647 0.17138 Eigenvalues --- 0.17929 0.19492 0.20264 0.21972 0.22213 Eigenvalues --- 0.22659 0.22874 0.23146 0.23946 0.24106 Eigenvalues --- 0.24360 0.24467 0.24736 0.24984 0.25079 Eigenvalues --- 0.25179 0.25850 0.26161 0.26828 0.27529 Eigenvalues --- 0.28320 0.29341 0.29551 0.30329 0.31121 Eigenvalues --- 0.32480 0.33367 0.34291 0.34769 0.34965 Eigenvalues --- 0.34989 0.35047 0.35245 0.35445 0.35903 Eigenvalues --- 0.35938 0.35942 0.35984 0.36014 0.36055 Eigenvalues --- 0.36156 0.36345 0.36492 0.36528 0.36678 Eigenvalues --- 0.37554 0.41662 0.42186 0.42369 0.42949 Eigenvalues --- 0.43548 0.44877 0.45472 0.46315 0.46930 Eigenvalues --- 0.47154 0.47396 0.47999 0.48243 0.48373 Eigenvalues --- 0.48586 0.49827 0.50471 0.51642 0.52317 Eigenvalues --- 0.53432 0.53706 0.55816 0.57402 0.61122 Eigenvalues --- 0.65905 0.66705 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.59235522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63034 0.36966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 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A73 2.07360 0.00000 -0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 -0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 -0.00000 0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 0.00000 2.09374 A82 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 -0.00000 0.00000 -0.00000 2.09527 A84 3.14181 0.00000 -0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 -0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13789 0.00000 -0.00000 0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 -0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 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0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.485847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564554 2.599857 2 9 0 -3.557526 -0.954939 1.730065 3 9 0 -6.923275 -0.957166 -1.512509 4 8 0 -0.782775 0.322819 -1.210379 5 7 0 -2.190301 1.985956 0.815388 6 7 0 1.565138 -1.041408 0.233806 7 7 0 -1.982443 2.729207 -0.292502 8 7 0 -3.806076 3.454704 0.810794 9 7 0 8.666779 0.761388 -1.745563 10 6 0 -1.503944 -0.181646 -0.113379 11 6 0 -0.863046 -1.543070 0.272774 12 6 0 -1.380796 0.813999 1.059559 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774477 -2.470811 -0.935605 15 6 0 0.493388 -1.361061 0.887111 16 6 0 -3.929601 -0.772983 0.443075 17 6 0 -3.407201 -0.213532 -1.795959 18 6 0 2.658290 -0.932645 1.062061 19 6 0 -5.260554 -0.968890 0.133985 20 6 0 -4.733955 -0.399622 -2.159414 21 6 0 -3.286097 2.421709 1.449370 22 6 0 2.398957 -1.179846 2.382907 23 6 0 -5.637164 -0.774505 -1.182767 24 6 0 3.955667 -0.572923 0.480655 25 6 0 -2.976460 3.597019 -0.247355 26 6 0 5.120980 -0.529134 1.253697 27 6 0 4.036745 -0.264951 -0.881327 28 6 0 6.333003 -0.185628 0.687546 29 6 0 5.244073 0.079178 -1.459165 30 6 0 6.400910 0.121024 -0.675746 31 6 0 7.650892 0.474468 -1.265736 32 1 0 -1.516429 -1.984719 1.025805 33 1 0 -0.338441 1.115720 1.144985 34 1 0 -1.705062 0.377101 1.998839 35 1 0 -0.101384 -2.047787 -1.676920 36 1 0 -1.756115 -2.607143 -1.386201 37 1 0 -0.393859 -3.444498 -0.632640 38 1 0 -1.026618 1.258979 -1.300826 39 1 0 -2.679424 0.074200 -2.539691 40 1 0 -5.971775 -1.258432 0.891825 41 1 0 -5.066939 -0.258652 -3.176650 42 1 0 -3.653563 1.968106 2.354572 43 1 0 3.073665 -1.158542 3.221178 44 1 0 -3.098441 4.356327 -1.001429 45 1 0 5.086164 -0.769695 2.306634 46 1 0 3.136898 -0.298910 -1.476843 47 1 0 7.227914 -0.155466 1.291780 48 1 0 5.297825 0.316195 -2.511831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433283 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941261 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666595 3.075627 4.858652 7 N 5.852351 4.488273 6.284074 2.841198 1.350203 8 N 7.008631 4.511296 5.880414 4.799395 2.183568 9 N 9.328522 12.824173 15.686221 9.474853 11.222042 10 C 3.786714 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543445 2.883899 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141139 6.358589 2.807123 4.993326 15 C 1.743285 4.157573 7.805652 2.977164 4.290671 16 C 5.210134 1.351995 3.580547 3.719839 3.282609 17 C 6.197003 3.606263 3.605012 2.741932 3.624601 18 C 2.533483 6.251647 9.921461 4.310580 5.664619 19 C 6.520866 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583733 21 C 5.785919 3.399149 5.780882 4.212627 1.338873 22 C 1.710330 5.996372 10.105833 5.029227 5.791434 23 C 7.462261 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066695 5.110263 6.665796 25 C 6.972081 4.996814 6.157805 4.057099 2.083985 26 C 4.692453 8.701995 12.365241 6.453822 7.744200 27 C 4.963105 8.060298 10.999981 4.866366 6.835315 28 C 6.063485 9.975031 13.459733 7.382068 8.796524 29 C 6.277296 9.418532 12.211520 6.036899 8.004956 30 C 6.748448 10.301266 13.393901 7.206378 8.916859 31 C 8.171239 11.689597 14.646393 8.435212 10.171763 32 H 2.788485 2.392176 6.060766 3.295982 4.032944 33 H 3.236962 3.872009 7.397241 2.524651 2.072518 34 H 3.184663 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974614 6.910476 2.510324 5.181337 36 H 4.820728 3.960553 5.425672 3.092407 5.111954 37 H 3.909470 4.667877 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938887 2.573587 2.603255 5.817675 4.983115 41 H 8.298861 5.180637 2.589067 4.749568 5.408297 42 H 5.648151 2.990556 5.848295 4.863874 2.123803 43 H 2.442528 6.799821 11.062873 6.058486 6.586731 44 H 7.925322 5.990106 6.566869 4.655659 3.121571 45 H 4.421456 8.664879 12.603477 6.928738 7.922397 46 H 4.892308 7.451842 10.081749 3.977611 6.233297 47 H 6.760439 10.823908 14.448630 8.405992 9.670337 48 H 7.097878 9.900844 12.327829 6.218321 8.362447 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589550 10.926556 13.013878 0.000000 10 C 3.206087 2.955353 4.401926 10.343933 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578119 2.420345 3.594050 10.431934 1.543457 13 C 4.636083 3.281086 4.147202 11.760134 1.526418 14 C 2.980690 5.377076 6.881296 10.012016 2.539380 15 C 1.295235 4.924583 6.456223 8.845342 2.526131 16 C 5.505271 4.074043 4.245446 12.876848 2.557954 17 C 5.434104 3.598616 4.517767 12.113382 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389744 19 C 6.826807 4.960223 4.705503 14.159702 3.846174 20 C 6.768898 4.565714 4.953678 13.457299 3.829718 21 C 6.083195 2.197314 1.321075 12.483409 3.520755 22 C 2.309341 6.452533 7.902723 7.752306 4.739250 23 C 7.345139 5.140579 5.021292 14.397169 4.310287 24 C 2.448478 6.838347 8.750739 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076856 4.057655 26 C 3.734516 7.966564 9.785676 4.820134 6.773424 27 C 2.820505 6.748505 8.843582 4.820528 5.594276 28 C 4.865262 8.865856 10.773491 3.501909 7.877768 29 C 4.201955 7.785005 9.922302 3.501764 6.885849 30 C 5.056009 8.788066 10.840008 2.586259 7.930611 31 C 6.448481 9.941438 12.018981 1.159561 9.250375 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017792 2.715226 4.196072 9.464397 2.150590 34 H 3.977653 3.295389 3.911183 11.033735 2.194109 35 H 2.727814 5.317393 7.084551 9.207435 2.809682 36 H 4.013312 5.451975 6.765731 10.959601 2.750763 37 H 3.219198 6.383880 7.831074 10.051031 3.485416 38 H 3.789997 2.022842 4.123777 9.716343 1.926985 39 H 5.191645 3.547492 4.891104 11.394700 2.708172 40 H 7.568696 5.763563 5.187531 15.010755 4.704404 41 H 7.498558 5.172980 5.592719 13.845704 4.699414 42 H 6.386679 3.221632 2.148601 13.040632 3.915747 43 H 3.348696 7.281811 8.626866 7.722537 5.747008 44 H 7.239498 2.096557 2.144254 12.324680 4.891243 45 H 4.094883 8.304398 9.957661 5.620082 7.044983 46 H 2.438863 6.064636 8.217529 5.637023 4.838409 47 H 5.828485 9.780694 11.619536 3.483735 8.844236 48 H 4.828515 7.984381 10.186809 3.483564 7.229418 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400566 5.861014 4.259168 2.213808 19 C 4.437006 4.368970 2.443187 4.850224 5.816257 20 C 4.712425 4.803992 2.431738 4.633034 6.126238 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473612 6.137145 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544053 6.993834 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148076 6.641896 8.275839 6.581760 4.716047 27 C 5.193601 5.854991 7.017606 5.293073 4.109040 28 C 7.334698 7.787190 9.377777 7.640219 5.960081 29 C 6.551962 7.125505 8.283525 6.557401 5.490748 30 C 7.512254 8.002902 9.385544 7.633565 6.287918 31 C 8.883953 9.332399 10.683357 8.931433 7.696349 32 H 1.090422 2.802205 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720220 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756101 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885660 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413996 5.323642 6.974718 42 H 4.944615 2.859106 3.758212 6.230440 5.516702 43 H 4.933421 5.329703 7.130505 5.814559 3.485213 44 H 6.436107 4.443655 4.779983 7.212140 7.011159 45 H 6.334650 6.773836 8.533741 6.910356 4.843382 46 H 4.539675 5.299194 6.185926 4.506545 3.701971 47 H 8.272089 8.666238 10.353251 8.623244 6.853544 48 H 7.011934 7.589902 8.540364 6.864746 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743559 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182263 6.836478 4.138221 4.804115 22 C 6.631677 7.218599 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715178 1.466500 9.231235 9.083476 25 C 4.525714 4.135700 7.347301 5.119573 4.766330 26 C 9.090082 9.062554 2.502876 10.450999 10.430046 27 C 8.091650 7.500102 2.474411 9.379027 8.864357 28 C 10.282304 10.051873 3.768529 11.633163 11.429284 29 C 9.407497 8.662775 3.750552 10.676318 10.014023 30 C 10.429308 9.877543 4.258803 11.740243 11.245335 31 C 11.772170 11.092156 5.685480 13.067055 12.447776 32 H 2.762477 3.830728 4.305398 3.980669 4.796940 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200789 4.651002 4.234489 5.202746 35 H 4.557932 3.782471 4.044918 5.573188 4.940644 36 H 3.381485 2.936556 5.318355 4.156432 3.786627 37 H 4.560223 4.568663 4.300817 5.513716 5.517132 38 H 3.949351 2.842644 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353145 4.695439 7.065721 4.017384 5.210514 43 H 7.544020 8.250233 2.210283 8.889653 9.512395 44 H 5.393259 4.648680 8.085244 5.858484 5.160900 45 H 9.206350 9.448696 2.733146 10.574245 10.794317 46 H 7.338000 6.552432 2.660211 8.576761 7.901037 47 H 11.206774 11.074439 4.640932 12.568372 12.452176 48 H 9.750034 8.750461 4.615133 10.960435 10.063459 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896163 2.531851 9.738071 0.000000 25 C 2.087129 7.657142 5.202361 8.122365 0.000000 26 C 8.912054 3.017938 11.033323 1.399094 9.211234 27 C 8.140903 3.764918 9.692008 1.398718 8.031300 28 C 9.995282 4.397662 12.129704 2.417545 10.092004 29 C 9.311865 4.943819 10.918172 2.418290 9.023351 30 C 10.180736 5.202235 12.081981 2.792497 10.010051 31 C 11.435965 6.605466 13.346882 4.219194 11.123311 32 H 4.767361 4.221350 4.829375 5.677517 5.908335 33 H 3.238353 3.780930 6.088336 4.661783 3.880025 34 H 2.642349 4.406196 5.187508 5.937279 4.126707 35 H 6.316049 4.846362 5.701780 4.825973 6.494117 36 H 5.972492 5.788607 4.296800 6.344104 6.424783 37 H 6.863832 4.692759 5.909632 5.329516 7.510076 38 H 3.744431 5.590377 5.040449 5.599348 3.221509 39 H 4.668132 7.182935 3.363000 7.318859 4.213465 40 H 4.589897 8.502862 2.156405 9.959573 5.817650 41 H 5.635228 9.353977 2.137014 9.740743 5.274189 42 H 1.077115 6.822272 4.895851 8.238251 3.143541 43 H 7.510264 1.076282 9.768355 2.937916 8.440977 44 H 3.128000 8.504372 5.727428 8.732384 1.077059 45 H 9.000817 2.719397 11.276777 2.156605 9.518243 46 H 7.564348 4.027192 8.791862 2.139454 7.352758 47 H 10.826408 5.055565 13.115519 3.397027 10.980862 48 H 9.685454 5.882179 11.069327 3.398071 9.184522 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426698 32 H 6.798960 6.118210 8.060070 7.492605 8.367418 33 H 5.702863 5.015421 6.812556 6.246638 7.051478 34 H 6.926135 6.455690 8.163739 7.767691 8.539658 35 H 6.178018 4.575542 7.103497 5.757196 6.927187 36 H 7.653863 6.268810 8.694710 7.498285 8.630452 37 H 6.516983 5.459085 7.590375 6.699680 7.673571 38 H 6.893177 5.304336 7.759157 6.382677 7.540148 39 H 8.694832 6.926191 9.576346 7.996835 9.269787 40 H 11.122592 10.212813 12.353145 11.537400 12.547650 41 H 11.112823 9.388590 12.037276 10.458531 11.743519 42 H 9.189164 8.637038 10.351282 9.863091 10.662409 43 H 2.908374 4.307734 4.241360 5.305491 5.281465 44 H 9.824063 8.501854 10.603496 9.386217 10.405841 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369721 3.318822 0.000000 34 H 9.909632 2.561361 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512961 1.770743 37 H 8.970904 2.478217 4.894753 4.821676 1.768294 38 H 8.712971 4.021778 2.544818 3.482210 3.454302 39 H 10.416266 4.278372 4.487962 4.651815 3.448694 40 H 13.900902 4.516144 6.118426 4.701626 6.456239 41 H 12.881471 5.765939 6.551650 6.204200 5.486978 42 H 11.963623 4.685913 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596228 5.166095 5.904495 44 H 11.431835 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834547 5.859229 6.894246 6.664299 46 H 4.584629 5.546048 4.577460 5.998494 3.685794 47 H 2.667699 8.937586 7.673800 8.976727 8.130970 48 H 2.667345 8.015181 6.766021 8.330082 5.952894 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977973 6.181912 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337568 4.233708 43 H 6.830312 5.665795 6.565458 8.234397 9.341084 44 H 7.102099 8.264602 3.738403 4.569293 6.585285 45 H 7.989370 6.769383 7.382099 9.192572 11.158789 46 H 5.410890 4.803504 4.448917 5.924395 9.460402 47 H 9.689947 8.521299 8.766958 10.624889 13.251728 48 H 7.718226 7.075976 6.507991 7.980967 11.877214 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468770 0.000000 44 H 5.468510 4.156261 9.291883 0.000000 45 H 11.550458 9.158639 2.244492 10.208190 0.000000 46 H 8.378181 8.119696 4.776439 7.795941 4.282052 47 H 13.082085 11.137577 4.688979 11.499944 2.448326 48 H 10.401960 10.321726 6.323696 9.439346 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199738925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801575629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003307 -0.000001960 2 9 0.000000392 -0.000003341 -0.000000842 3 9 0.000000101 0.000000003 -0.000000524 4 8 -0.000000224 0.000001384 0.000000637 5 7 -0.000000480 -0.000001806 0.000003022 6 7 0.000000418 0.000000148 -0.000001354 7 7 -0.000000931 -0.000000278 0.000003981 8 7 -0.000001034 -0.000002249 0.000005001 9 7 -0.000000457 0.000004823 0.000000395 10 6 -0.000000008 -0.000000283 0.000000023 11 6 0.000000397 -0.000000599 -0.000001866 12 6 -0.000000185 -0.000001793 0.000001341 13 6 0.000000004 -0.000000235 -0.000000110 14 6 0.000000601 0.000001000 -0.000003099 15 6 0.000000528 -0.000001019 -0.000001710 16 6 0.000000234 -0.000001731 -0.000000581 17 6 -0.000000100 0.000001395 0.000000183 18 6 0.000000305 -0.000000646 -0.000001423 19 6 0.000000313 -0.000001705 -0.000000653 20 6 -0.000000106 0.000001501 0.000000009 21 6 -0.000000501 -0.000002831 0.000003601 22 6 0.000000542 -0.000002457 -0.000001749 23 6 0.000000068 -0.000000072 -0.000000390 24 6 0.000000153 0.000000483 -0.000000987 25 6 -0.000001051 -0.000000399 0.000005246 26 6 0.000000136 -0.000000192 -0.000001056 27 6 -0.000000070 0.000002307 -0.000000518 28 6 0.000000074 0.000000889 -0.000000515 29 6 -0.000000349 0.000003429 -0.000000298 30 6 -0.000000208 0.000002728 -0.000000249 31 6 0.000000010 0.000003980 -0.000000053 32 1 0.000000631 -0.000001817 -0.000002377 33 1 -0.000000242 -0.000001629 0.000001655 34 1 0.000000046 -0.000003159 0.000000766 35 1 0.000000420 0.000002204 -0.000002586 36 1 0.000000607 0.000001333 -0.000003182 37 1 0.000000916 0.000000721 -0.000004424 38 1 -0.000000510 0.000001423 0.000001897 39 1 -0.000000274 0.000002603 0.000000468 40 1 0.000000415 -0.000002925 -0.000001013 41 1 -0.000000246 0.000002761 0.000000224 42 1 -0.000000387 -0.000004208 0.000003090 43 1 0.000000602 -0.000003404 -0.000001679 44 1 -0.000001389 0.000000427 0.000006219 45 1 0.000000407 -0.000001589 -0.000001346 46 1 -0.000000030 0.000002864 -0.000000534 47 1 0.000000167 0.000000390 -0.000000719 48 1 -0.000000321 0.000004878 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000035 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= 2.05D-11 DEPred=-2.49D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00241 0.00341 0.00390 0.00615 Eigenvalues --- 0.00834 0.01001 0.01304 0.01400 0.01607 Eigenvalues --- 0.01740 0.01861 0.01925 0.02113 0.02121 Eigenvalues --- 0.02180 0.02187 0.02200 0.02224 0.02229 Eigenvalues --- 0.02233 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02452 Eigenvalues --- 0.02531 0.02555 0.02561 0.03263 0.04052 Eigenvalues --- 0.04772 0.04959 0.05177 0.05294 0.05563 Eigenvalues --- 0.05673 0.05750 0.05991 0.06377 0.06461 Eigenvalues --- 0.07509 0.08256 0.08579 0.09332 0.12718 Eigenvalues --- 0.14857 0.15447 0.15625 0.15977 0.15990 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16014 Eigenvalues --- 0.16024 0.16043 0.16071 0.16536 0.17137 Eigenvalues --- 0.17982 0.19517 0.20267 0.21938 0.22167 Eigenvalues --- 0.22745 0.22866 0.23053 0.23953 0.24023 Eigenvalues --- 0.24351 0.24464 0.24732 0.24985 0.25071 Eigenvalues --- 0.25188 0.25849 0.26200 0.26848 0.27644 Eigenvalues --- 0.28481 0.29446 0.29551 0.30418 0.31382 Eigenvalues --- 0.32665 0.33327 0.34365 0.34750 0.34964 Eigenvalues --- 0.34989 0.35034 0.35253 0.35434 0.35882 Eigenvalues --- 0.35934 0.35944 0.35979 0.36013 0.36059 Eigenvalues --- 0.36149 0.36303 0.36475 0.36533 0.36675 Eigenvalues --- 0.37642 0.41543 0.42247 0.42389 0.42948 Eigenvalues --- 0.43554 0.44888 0.45695 0.46367 0.46858 Eigenvalues --- 0.47083 0.47399 0.47950 0.48166 0.48377 Eigenvalues --- 0.48537 0.49766 0.49888 0.51609 0.52401 Eigenvalues --- 0.53415 0.53705 0.55786 0.57417 0.61360 Eigenvalues --- 0.65918 0.66845 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.72406050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46430 0.53570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 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3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.854959D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564560 2.599855 2 9 0 -3.557525 -0.954937 1.730066 3 9 0 -6.923277 -0.957163 -1.512505 4 8 0 -0.782775 0.322816 -1.210381 5 7 0 -2.190298 1.985956 0.815387 6 7 0 1.565138 -1.041410 0.233805 7 7 0 -1.982441 2.729206 -0.292504 8 7 0 -3.806071 3.454706 0.810793 9 7 0 8.666778 0.761395 -1.745559 10 6 0 -1.503944 -0.181648 -0.113381 11 6 0 -0.863047 -1.543071 0.272772 12 6 0 -1.380794 0.813998 1.059557 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774478 -2.470813 -0.935607 15 6 0 0.493387 -1.361064 0.887109 16 6 0 -3.929601 -0.772981 0.443076 17 6 0 -3.407203 -0.213533 -1.795959 18 6 0 2.658289 -0.932647 1.062061 19 6 0 -5.260554 -0.968887 0.133987 20 6 0 -4.733957 -0.399622 -2.159412 21 6 0 -3.286093 2.421710 1.449370 22 6 0 2.398956 -1.179851 2.382906 23 6 0 -5.637165 -0.774503 -1.182764 24 6 0 3.955667 -0.572923 0.480655 25 6 0 -2.976456 3.597019 -0.247356 26 6 0 5.120978 -0.529131 1.253698 27 6 0 4.036745 -0.264952 -0.881327 28 6 0 6.333001 -0.185624 0.687548 29 6 0 5.244073 0.079179 -1.459164 30 6 0 6.400909 0.121027 -0.675744 31 6 0 7.650891 0.474473 -1.265733 32 1 0 -1.516430 -1.984720 1.025804 33 1 0 -0.338439 1.115718 1.144982 34 1 0 -1.705059 0.377101 1.998838 35 1 0 -0.101385 -2.047789 -1.676921 36 1 0 -1.756116 -2.607144 -1.386203 37 1 0 -0.393861 -3.444500 -0.632642 38 1 0 -1.026618 1.258977 -1.300828 39 1 0 -2.679426 0.074197 -2.539691 40 1 0 -5.971775 -1.258428 0.891829 41 1 0 -5.066942 -0.258653 -3.176648 42 1 0 -3.653558 1.968108 2.354572 43 1 0 3.073664 -1.158547 3.221177 44 1 0 -3.098437 4.356327 -1.001431 45 1 0 5.086162 -0.769692 2.306636 46 1 0 3.136898 -0.298913 -1.476843 47 1 0 7.227912 -0.155460 1.291783 48 1 0 5.297825 0.316196 -2.511830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941262 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075627 4.858649 7 N 5.852352 4.488272 6.284074 2.841198 1.350203 8 N 7.008632 4.511296 5.880415 4.799395 2.183568 9 N 9.328522 12.824170 15.686222 9.474852 11.222036 10 C 3.786715 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883899 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141140 6.358591 2.807122 4.993326 15 C 1.743285 4.157572 7.805652 2.977165 4.290670 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197003 3.606263 3.605012 2.741932 3.624602 18 C 2.533483 6.251645 9.921461 4.310581 5.664617 19 C 6.520864 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583733 21 C 5.785920 3.399148 5.780882 4.212627 1.338873 22 C 1.710330 5.996370 10.105833 5.029229 5.791434 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110263 6.665792 25 C 6.972082 4.996813 6.157806 4.057099 2.083985 26 C 4.692453 8.701992 12.365241 6.453822 7.744194 27 C 4.963105 8.060297 10.999983 4.866367 6.835312 28 C 6.063485 9.975028 13.459733 7.382067 8.796518 29 C 6.277296 9.418530 12.211521 6.036899 8.004952 30 C 6.748448 10.301263 13.393901 7.206377 8.916853 31 C 8.171240 11.689594 14.646394 8.435211 10.171757 32 H 2.788484 2.392176 6.060765 3.295982 4.032944 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184663 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960555 5.425674 3.092405 5.111954 37 H 3.909469 4.667878 7.042321 3.831150 5.900324 38 H 5.131483 4.526945 6.302910 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938885 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180637 2.589067 4.749568 5.408298 42 H 5.648151 2.990555 5.848296 4.863874 2.123803 43 H 2.442528 6.799819 11.062872 6.058488 6.586731 44 H 7.925324 5.990106 6.566870 4.655659 3.121571 45 H 4.421455 8.664875 12.603476 6.928738 7.922391 46 H 4.892309 7.451841 10.081751 3.977611 6.233295 47 H 6.760439 10.823904 14.448630 8.405991 9.670331 48 H 7.097878 9.900842 12.327831 6.218321 8.362443 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589551 10.926550 13.013870 0.000000 10 C 3.206087 2.955353 4.401926 10.343932 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578116 2.420345 3.594050 10.431929 1.543457 13 C 4.636083 3.281086 4.147202 11.760134 1.526418 14 C 2.980691 5.377076 6.881296 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505270 4.074043 4.245446 12.876847 2.557954 17 C 5.434105 3.598616 4.517768 12.113382 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389743 19 C 6.826807 4.960223 4.705503 14.159701 3.846174 20 C 6.768898 4.565715 4.953679 13.457300 3.829718 21 C 6.083192 2.197314 1.321075 12.483402 3.520755 22 C 2.309341 6.452533 7.902722 7.752306 4.739250 23 C 7.345140 5.140579 5.021293 14.397170 4.310287 24 C 2.448478 6.838344 8.750735 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076849 4.057655 26 C 3.734516 7.966559 9.785670 4.820134 6.773422 27 C 2.820505 6.748502 8.843578 4.820528 5.594275 28 C 4.865262 8.865850 10.773484 3.501909 7.877767 29 C 4.201955 7.785001 9.922298 3.501764 6.885848 30 C 5.056009 8.788061 10.840002 2.586259 7.930610 31 C 6.448481 9.941432 12.018973 1.159561 9.250374 32 H 3.318607 4.916930 5.905594 10.905013 2.132830 33 H 3.017788 2.715226 4.196072 9.464391 2.150590 34 H 3.977650 3.295389 3.911183 11.033730 2.194109 35 H 2.727815 5.317392 7.084552 9.207437 2.809683 36 H 4.013312 5.451975 6.765732 10.959603 2.750763 37 H 3.219200 6.383880 7.831074 10.051035 3.485416 38 H 3.789996 2.022842 4.123777 9.716341 1.926985 39 H 5.191645 3.547493 4.891105 11.394701 2.708172 40 H 7.568695 5.763563 5.187530 15.010754 4.704404 41 H 7.498559 5.172981 5.592720 13.845706 4.699414 42 H 6.386676 3.221632 2.148601 13.040625 3.915747 43 H 3.348696 7.281811 8.626865 7.722537 5.747008 44 H 7.239496 2.096557 2.144254 12.324672 4.891243 45 H 4.094883 8.304393 9.957654 5.620082 7.044982 46 H 2.438863 6.064635 8.217527 5.637023 4.838409 47 H 5.828485 9.780688 11.619528 3.483735 8.844234 48 H 4.828515 7.984378 10.186804 3.483564 7.229417 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400564 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850226 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473611 6.137144 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919797 5.544050 6.993833 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148077 6.641892 8.275838 6.581762 4.716047 27 C 5.193601 5.854988 7.017606 5.293074 4.109040 28 C 7.334699 7.787185 9.377776 7.640221 5.960081 29 C 6.551962 7.125501 8.283525 6.557402 5.490748 30 C 7.512254 8.002898 9.385543 7.633567 6.287918 31 C 8.883953 9.332394 10.683356 8.931435 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641037 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758213 6.230441 5.516701 43 H 4.933421 5.329702 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779983 7.212140 7.011159 45 H 6.334650 6.773831 8.533739 6.910358 4.843382 46 H 4.539675 5.299192 6.185927 4.506546 3.701971 47 H 8.272089 8.666233 10.353250 8.623246 6.853544 48 H 7.011934 7.589898 8.540364 6.864747 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182264 6.836475 4.138222 4.804116 22 C 6.631675 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715179 1.466500 9.231234 9.083477 25 C 4.525714 4.135701 7.347299 5.119573 4.766330 26 C 9.090080 9.062554 2.502876 10.450998 10.430046 27 C 8.091650 7.500104 2.474411 9.379027 8.864359 28 C 10.282303 10.051873 3.768529 11.633161 11.429284 29 C 9.407496 8.662776 3.750552 10.676318 10.014024 30 C 10.429307 9.877544 4.258803 11.740243 11.245336 31 C 11.772169 11.092156 5.685481 13.067055 12.447778 32 H 2.762476 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557934 3.782473 4.044918 5.573190 4.940646 36 H 3.381487 2.936556 5.318356 4.156435 3.786627 37 H 4.560224 4.568663 4.300818 5.513718 5.517133 38 H 3.949350 2.842644 4.895405 4.994826 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353146 4.695440 7.065718 4.017384 5.210515 43 H 7.544019 8.250233 2.210283 8.889651 9.512395 44 H 5.393259 4.648681 8.085242 5.858484 5.160901 45 H 9.206348 9.448695 2.733146 10.574243 10.794317 46 H 7.338000 6.552434 2.660211 8.576762 7.901039 47 H 11.206771 11.074439 4.640932 12.568370 12.452176 48 H 9.750034 8.750462 4.615133 10.960436 10.063461 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896158 2.531851 9.738071 0.000000 25 C 2.087129 7.657142 5.202361 8.122361 0.000000 26 C 8.912048 3.017938 11.033323 1.399094 9.211228 27 C 8.140899 3.764918 9.692009 1.398718 8.031297 28 C 9.995275 4.397662 12.129704 2.417545 10.091998 29 C 9.311860 4.943819 10.918173 2.418290 9.023346 30 C 10.180729 5.202235 12.081981 2.792497 10.010046 31 C 11.435958 6.605466 13.346882 4.219194 11.123304 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780929 6.088336 4.661779 3.880025 34 H 2.642349 4.406194 5.187508 5.937275 4.126707 35 H 6.316050 4.846362 5.701782 4.825974 6.494117 36 H 5.972493 5.788607 4.296802 6.344105 6.424783 37 H 6.863832 4.692759 5.909633 5.329519 7.510076 38 H 3.744431 5.590379 5.040449 5.599348 3.221509 39 H 4.668133 7.182936 3.363000 7.318860 4.213466 40 H 4.589897 8.502860 2.156405 9.959572 5.817649 41 H 5.635229 9.353977 2.137014 9.740744 5.274190 42 H 1.077115 6.822270 4.895851 8.238246 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440977 44 H 3.128000 8.504372 5.727429 8.732381 1.077059 45 H 9.000811 2.719397 11.276776 2.156605 9.518238 46 H 7.564345 4.027192 8.791864 2.139454 7.352756 47 H 10.826400 5.055565 13.115518 3.397027 10.980855 48 H 9.685449 5.882179 11.069329 3.398071 9.184518 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367418 33 H 5.702857 5.015417 6.812550 6.246633 7.051472 34 H 6.926130 6.455687 8.163734 7.767687 8.539653 35 H 6.178020 4.575543 7.103498 5.757198 6.927189 36 H 7.653864 6.268811 8.694712 7.498286 8.630453 37 H 6.516986 5.459087 7.590378 6.699683 7.673574 38 H 6.893176 5.304336 7.759155 6.382676 7.540146 39 H 8.694833 6.926192 9.576347 7.996837 9.269788 40 H 11.122590 10.212813 12.353143 11.537400 12.547649 41 H 11.112824 9.388592 12.037277 10.458533 11.743521 42 H 9.189157 8.637033 10.351274 9.863086 10.662402 43 H 2.908373 4.307734 4.241360 5.305491 5.281465 44 H 9.824058 8.501851 10.603490 9.386213 10.405836 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369715 3.318823 0.000000 34 H 9.909627 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821676 1.768294 38 H 8.712969 4.021778 2.544818 3.482210 3.454302 39 H 10.416268 4.278370 4.487962 4.651815 3.448695 40 H 13.900901 4.516143 6.118426 4.701626 6.456241 41 H 12.881473 5.765938 6.551651 6.204200 5.486980 42 H 11.963616 4.685914 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596228 5.166093 5.904494 44 H 11.431828 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859223 6.894240 6.664300 46 H 4.584629 5.546048 4.577457 5.998492 3.685794 47 H 2.667699 8.937586 7.673793 8.976721 8.130972 48 H 2.667345 8.015181 6.766016 8.330079 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061475 4.608891 2.381231 0.000000 40 H 4.977976 6.181913 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337569 4.233708 43 H 6.830312 5.665794 6.565460 8.234398 9.341082 44 H 7.102098 8.264602 3.738403 4.569294 6.585285 45 H 7.989371 6.769387 7.382097 9.192572 11.158786 46 H 5.410891 4.803505 4.448917 5.924397 9.460402 47 H 9.689949 8.521303 8.766956 10.624890 13.251726 48 H 7.718227 7.075978 6.507990 7.980969 11.877214 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468767 0.000000 44 H 5.468512 4.156261 9.291883 0.000000 45 H 11.550458 9.158632 2.244491 10.208185 0.000000 46 H 8.378184 8.119693 4.776439 7.795940 4.282052 47 H 13.082086 11.137569 4.688979 11.499937 2.448326 48 H 10.401963 10.321721 6.323696 9.439342 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200468539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802305248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2328 2221. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000642 -0.000003263 -0.000001976 2 9 0.000000392 -0.000003357 -0.000000819 3 9 0.000000120 -0.000000010 -0.000000537 4 8 -0.000000229 0.000001390 0.000000643 5 7 -0.000000474 -0.000001748 0.000002979 6 7 0.000000383 0.000000096 -0.000001374 7 7 -0.000000928 -0.000000203 0.000003951 8 7 -0.000001065 -0.000002268 0.000004985 9 7 -0.000000509 0.000004771 0.000000407 10 6 0.000000012 -0.000000274 0.000000013 11 6 0.000000428 -0.000000630 -0.000001862 12 6 -0.000000170 -0.000001817 0.000001344 13 6 0.000000040 -0.000000216 -0.000000122 14 6 0.000000602 0.000001015 -0.000003094 15 6 0.000000470 -0.000001005 -0.000001714 16 6 0.000000236 -0.000001732 -0.000000556 17 6 -0.000000132 0.000001416 0.000000154 18 6 0.000000351 -0.000000646 -0.000001382 19 6 0.000000272 -0.000001730 -0.000000688 20 6 -0.000000101 0.000001507 0.000000028 21 6 -0.000000574 -0.000002858 0.000003646 22 6 0.000000533 -0.000002441 -0.000001734 23 6 0.000000084 -0.000000066 -0.000000394 24 6 0.000000168 0.000000499 -0.000000980 25 6 -0.000000972 -0.000000453 0.000005255 26 6 0.000000110 -0.000000206 -0.000001072 27 6 -0.000000087 0.000002321 -0.000000464 28 6 0.000000060 0.000000836 -0.000000415 29 6 -0.000000437 0.000003443 -0.000000367 30 6 -0.000000289 0.000002698 -0.000000196 31 6 0.000000238 0.000004063 -0.000000156 32 1 0.000000634 -0.000001818 -0.000002375 33 1 -0.000000246 -0.000001627 0.000001653 34 1 0.000000038 -0.000003167 0.000000786 35 1 0.000000417 0.000002206 -0.000002589 36 1 0.000000601 0.000001330 -0.000003185 37 1 0.000000918 0.000000722 -0.000004424 38 1 -0.000000511 0.000001427 0.000001905 39 1 -0.000000274 0.000002614 0.000000475 40 1 0.000000419 -0.000002936 -0.000001013 41 1 -0.000000238 0.000002764 0.000000238 42 1 -0.000000396 -0.000004220 0.000003096 43 1 0.000000589 -0.000003403 -0.000001689 44 1 -0.000001391 0.000000425 0.000006226 45 1 0.000000420 -0.000001597 -0.000001365 46 1 -0.000000037 0.000002883 -0.000000542 47 1 0.000000190 0.000000374 -0.000000732 48 1 -0.000000305 0.000004891 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000053 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 Trust test= 0.00D+00 RLast= 8.43D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00235 0.00345 0.00402 0.00620 Eigenvalues --- 0.00839 0.01001 0.01304 0.01414 0.01607 Eigenvalues --- 0.01763 0.01859 0.01921 0.02115 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02226 0.02230 Eigenvalues --- 0.02231 0.02242 0.02256 0.02266 0.02285 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02453 Eigenvalues --- 0.02529 0.02551 0.02576 0.03262 0.04044 Eigenvalues --- 0.04771 0.04957 0.05180 0.05337 0.05570 Eigenvalues --- 0.05673 0.05751 0.05992 0.06444 0.06463 Eigenvalues --- 0.07554 0.08249 0.08641 0.09337 0.12782 Eigenvalues --- 0.14900 0.15461 0.15622 0.15978 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16033 0.16039 0.16071 0.16629 0.17158 Eigenvalues --- 0.17953 0.19501 0.20286 0.21967 0.22198 Eigenvalues --- 0.22707 0.22870 0.23117 0.23967 0.24080 Eigenvalues --- 0.24357 0.24424 0.24739 0.24977 0.25072 Eigenvalues --- 0.25185 0.25855 0.26218 0.26865 0.27606 Eigenvalues --- 0.28459 0.29376 0.29583 0.30432 0.31300 Eigenvalues --- 0.32559 0.33418 0.34365 0.34773 0.34966 Eigenvalues --- 0.34990 0.35039 0.35258 0.35450 0.35901 Eigenvalues --- 0.35936 0.35949 0.35985 0.36019 0.36069 Eigenvalues --- 0.36162 0.36305 0.36493 0.36532 0.36697 Eigenvalues --- 0.37635 0.41441 0.42259 0.42410 0.42952 Eigenvalues --- 0.43560 0.44893 0.45595 0.46368 0.46977 Eigenvalues --- 0.47250 0.47400 0.48083 0.48181 0.48384 Eigenvalues --- 0.48561 0.49860 0.50177 0.51638 0.52373 Eigenvalues --- 0.53444 0.53690 0.55736 0.57417 0.61251 Eigenvalues --- 0.65921 0.66686 1.28574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.59344222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.59006500D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88403 A21 1.92841 -0.00000 0.00000 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00002 -0.00002 -0.92517 D31 1.22959 -0.00000 0.00000 -0.00002 -0.00002 1.22957 D32 -3.00418 -0.00000 0.00000 -0.00002 -0.00002 -3.00420 D33 -2.98631 -0.00000 0.00000 -0.00002 -0.00002 -2.98633 D34 -0.83157 -0.00000 0.00000 -0.00002 -0.00002 -0.83159 D35 1.21785 -0.00000 0.00000 -0.00002 -0.00002 1.21783 D36 1.16971 -0.00000 0.00000 -0.00002 -0.00002 1.16969 D37 -2.95874 -0.00000 0.00000 -0.00002 -0.00002 -2.95876 D38 -0.90932 -0.00000 0.00000 -0.00002 -0.00002 -0.90934 D39 1.28798 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79418 -0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 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-2.27490 -0.00000 0.00000 -0.00003 -0.00003 -2.27493 D66 0.87275 -0.00000 0.00000 -0.00004 -0.00004 0.87271 D67 -0.18632 -0.00000 0.00000 -0.00003 -0.00003 -0.18635 D68 2.96132 -0.00000 0.00000 -0.00004 -0.00004 2.96129 D69 0.00563 0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13585 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13939 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06965 0.00000 0.00000 0.00004 0.00004 -3.06962 D90 0.07164 0.00000 0.00000 0.00003 0.00003 0.07167 D91 0.07396 0.00000 0.00000 0.00003 0.00003 0.07400 D92 -3.06793 -0.00000 0.00000 0.00003 0.00003 -3.06790 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13385 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13453 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.997538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746648 -1.564473 2.599882 2 9 0 -3.557545 -0.954973 1.730050 3 9 0 -6.923245 -0.957208 -1.512575 4 8 0 -0.782768 0.322861 -1.210338 5 7 0 -2.190350 1.985961 0.815418 6 7 0 1.565150 -1.041392 0.233817 7 7 0 -1.982474 2.729230 -0.292457 8 7 0 -3.806156 3.454675 0.810792 9 7 0 8.666804 0.761277 -1.745618 10 6 0 -1.503948 -0.181624 -0.113354 11 6 0 -0.863036 -1.543042 0.272796 12 6 0 -1.380832 0.814013 1.059594 13 6 0 -2.968580 -0.394118 -0.487052 14 6 0 -0.774461 -2.470780 -0.935584 15 6 0 0.493398 -1.361022 0.887130 16 6 0 -3.929603 -0.773005 0.443057 17 6 0 -3.407180 -0.213512 -1.795962 18 6 0 2.658303 -0.932614 1.062068 19 6 0 -5.260548 -0.968930 0.133944 20 6 0 -4.733926 -0.399617 -2.159438 21 6 0 -3.286175 2.421683 1.449372 22 6 0 2.398969 -1.179779 2.382920 23 6 0 -5.637142 -0.774530 -1.182810 24 6 0 3.955682 -0.572920 0.480649 25 6 0 -2.976509 3.597022 -0.247328 26 6 0 5.121003 -0.529155 1.253680 27 6 0 4.036753 -0.264952 -0.881333 28 6 0 6.333028 -0.185677 0.687516 29 6 0 5.244083 0.079149 -1.459185 30 6 0 6.400929 0.120971 -0.675778 31 6 0 7.650915 0.474383 -1.265781 32 1 0 -1.516414 -1.984698 1.025828 33 1 0 -0.338483 1.115751 1.145038 34 1 0 -1.705106 0.377105 1.998866 35 1 0 -0.101379 -2.047745 -1.676903 36 1 0 -1.756099 -2.607126 -1.386175 37 1 0 -0.393826 -3.444462 -0.632623 38 1 0 -1.026616 1.259020 -1.300778 39 1 0 -2.679397 0.074243 -2.539678 40 1 0 -5.971775 -1.258495 0.891770 41 1 0 -5.066898 -0.258636 -3.176676 42 1 0 -3.653658 1.968060 2.354557 43 1 0 3.073677 -1.158456 3.221190 44 1 0 -3.098484 4.356338 -1.001396 45 1 0 5.086192 -0.769716 2.306617 46 1 0 3.136900 -0.298893 -1.476841 47 1 0 7.227946 -0.155535 1.291741 48 1 0 5.297830 0.316163 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433303 0.000000 3 F 8.724009 4.673603 0.000000 4 O 4.518730 4.240062 6.279760 0.000000 5 N 4.941240 3.369699 6.040041 2.975043 0.000000 6 N 2.557699 5.337432 8.666592 3.075628 4.858694 7 N 5.852317 4.488289 6.284086 2.841199 1.350203 8 N 7.008617 4.511301 5.880391 4.799386 2.183568 9 N 9.328523 12.824215 15.686209 9.474869 11.222145 10 C 3.786701 2.865915 5.650499 1.406407 2.456052 11 C 2.829641 3.119261 6.344832 2.384895 3.809208 12 C 3.543424 2.883905 6.361732 2.398229 1.445131 13 C 4.970091 2.361563 4.124093 2.411426 2.822561 14 C 3.954072 4.141115 6.358566 2.807132 4.993325 15 C 1.743286 4.157587 7.805655 2.977152 4.290681 16 C 5.210148 1.351995 3.580547 3.719839 3.282613 17 C 6.197001 3.606263 3.605011 2.741931 3.624591 18 C 2.533484 6.251677 9.921464 4.310570 5.664658 19 C 6.520884 2.334089 2.340026 4.850395 4.315311 20 C 7.351510 4.101269 2.349992 4.127276 4.583724 21 C 5.785911 3.399151 5.780858 4.212619 1.338873 22 C 1.710330 5.996402 10.105845 5.029204 5.791444 23 C 7.462275 3.583579 1.340215 4.976944 4.847020 24 C 3.971426 7.625978 11.066692 5.110261 6.665857 25 C 6.972054 4.996827 6.157807 4.057095 2.083985 26 C 4.692454 8.702037 12.365246 6.453823 7.744273 27 C 4.963104 8.060323 10.999966 4.866370 6.835378 28 C 6.063486 9.975075 13.459734 7.382074 8.796610 29 C 6.277295 9.418561 12.211502 6.036908 8.005033 30 C 6.748449 10.301304 13.393891 7.206388 8.916946 31 C 8.171241 11.689638 14.646382 8.435226 10.171861 32 H 2.788492 2.392170 6.060780 3.295983 4.032940 33 H 3.236924 3.872014 7.397240 2.524651 2.072517 34 H 3.184657 2.297438 6.429587 3.339557 2.055342 35 H 4.386751 4.974592 6.910437 2.510328 5.181337 36 H 4.820738 3.960514 5.425643 3.092429 5.111951 37 H 3.909492 4.667858 7.042305 3.831155 5.900324 38 H 5.131445 4.526951 6.302917 0.971615 2.522103 39 H 6.390481 4.478952 4.486545 2.329411 3.892365 40 H 6.938911 2.573587 2.603256 5.817675 4.983122 41 H 8.298864 5.180636 2.589066 4.749567 5.408286 42 H 5.648157 2.990547 5.848256 4.863863 2.123803 43 H 2.442527 6.799854 11.062888 6.058458 6.586735 44 H 7.925291 5.990122 6.566877 4.655656 3.121571 45 H 4.421457 8.664926 12.603490 6.928737 7.922468 46 H 4.892307 7.451858 10.081725 3.977613 6.233346 47 H 6.760441 10.823957 14.448637 8.405999 9.670429 48 H 7.097877 9.900868 12.327802 6.218332 8.362523 6 7 8 9 10 6 N 0.000000 7 N 5.203863 0.000000 8 N 7.028403 2.251498 0.000000 9 N 7.589550 10.926648 13.014006 0.000000 10 C 3.206101 2.955357 4.401918 10.343961 0.000000 11 C 2.479770 4.452523 5.824824 10.010082 1.553493 12 C 3.578162 2.420345 3.594050 10.432017 1.543457 13 C 4.636089 3.281094 4.147185 11.760148 1.526418 14 C 2.980675 5.377082 6.881281 10.011984 2.539380 15 C 1.295235 4.924584 6.456232 8.845343 2.526131 16 C 5.505281 4.074057 4.245439 12.876870 2.557954 17 C 5.434101 3.598617 4.517737 12.113374 2.540567 18 C 1.375797 6.064706 7.816692 6.845032 4.389753 19 C 6.826813 4.960239 4.705493 14.159714 3.846174 20 C 6.768891 4.565718 4.953644 13.457283 3.829718 21 C 6.083240 2.197314 1.321074 12.483533 3.520746 22 C 2.309340 6.452522 7.902742 7.752308 4.739247 23 C 7.345138 5.140590 5.021269 14.397164 4.310287 24 C 2.448477 6.838391 8.750808 5.378756 5.505770 25 C 6.509459 1.320305 1.352107 12.076964 4.057653 26 C 3.734515 7.966618 9.785766 4.820135 6.773443 27 C 2.820504 6.748556 8.843649 4.820530 5.594292 28 C 4.865260 8.865924 10.773597 3.501910 7.877791 29 C 4.201954 7.785070 9.922389 3.501765 6.885868 30 C 5.056008 8.788140 10.840113 2.586260 7.930634 31 C 6.448481 9.941523 12.019100 1.159561 9.250402 32 H 3.318605 4.916931 5.905586 10.905009 2.132831 33 H 3.017848 2.715219 4.196075 9.464499 2.150590 34 H 3.977701 3.295389 3.911185 11.033824 2.194109 35 H 2.727803 5.317396 7.084534 9.207408 2.809678 36 H 4.013302 5.451987 6.765710 10.959574 2.750766 37 H 3.219168 6.383885 7.831062 10.050971 3.485416 38 H 3.790003 2.022843 4.123769 9.716379 1.926986 39 H 5.191636 3.547486 4.891070 11.394684 2.708172 40 H 7.568704 5.763581 5.187528 15.010773 4.704403 41 H 7.498548 5.172981 5.592679 13.845675 4.699413 42 H 6.386728 3.221632 2.148601 13.040765 3.915735 43 H 3.348696 7.281792 8.626882 7.722540 5.747002 44 H 7.239524 2.096557 2.144253 12.324785 4.891243 45 H 4.094881 8.304448 9.957752 5.620083 7.045002 46 H 2.438863 6.064675 8.217576 5.637024 4.838421 47 H 5.828483 9.780767 11.619653 3.483735 8.844261 48 H 4.828515 7.984450 10.186892 3.483565 7.229437 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516090 2.524409 0.000000 14 C 1.526017 3.890796 3.054155 0.000000 15 C 1.500150 2.876328 3.848190 2.482200 0.000000 16 C 3.166351 3.065123 1.390044 3.839012 4.483961 17 C 3.538372 3.649123 1.392205 3.573055 4.871372 18 C 3.659972 4.400605 5.861020 4.259159 2.213809 19 C 4.437003 4.368972 2.443187 4.850198 5.816263 20 C 4.712427 4.803988 2.431738 4.633022 6.126238 21 C 4.793221 2.523264 3.432104 5.994407 5.376815 22 C 3.901956 4.473622 6.137148 4.769677 2.429288 23 C 5.049900 5.066362 2.783885 5.155972 6.497087 24 C 4.919795 5.544108 6.993842 5.289787 3.574038 25 C 5.581895 3.464010 3.998341 6.491605 6.157065 26 C 6.148075 6.641959 8.275852 6.581738 4.716046 27 C 5.193598 5.855048 7.017609 5.293052 4.109039 28 C 7.334696 7.787262 9.377791 7.640193 5.960081 29 C 6.551959 7.125571 8.283530 6.557375 5.490747 30 C 7.512252 8.002976 9.385555 7.633538 6.287918 31 C 8.883951 9.332479 10.683369 8.931404 7.696349 32 H 1.090422 2.802198 2.632021 2.152651 2.108922 33 H 2.846953 1.088502 3.443956 4.169205 2.625442 34 H 2.715762 1.085484 2.893257 4.193751 3.015039 35 H 2.153178 4.161139 3.517253 1.086992 2.720223 36 H 2.163798 4.222181 2.678794 1.088685 3.432336 37 H 2.157624 4.687472 3.994389 1.088451 2.727185 38 H 3.217833 2.427932 2.676984 3.756109 3.736577 39 H 3.718170 3.897216 2.125150 3.560764 4.885655 40 H 5.153961 5.039864 3.415769 5.641005 6.465988 41 H 5.587576 5.716961 3.413996 5.323634 6.974716 42 H 4.944607 2.859107 3.758186 6.230418 5.516721 43 H 4.933421 5.329708 7.130508 5.814563 3.485214 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334649 6.773896 8.533757 6.910336 4.843381 46 H 4.539673 5.299242 6.185922 4.506528 3.701970 47 H 8.272087 8.666313 10.353269 8.623216 6.853543 48 H 7.011931 7.589967 8.540366 6.864720 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618848 6.743554 0.000000 19 C 1.380345 2.780317 7.973138 0.000000 20 C 2.749424 1.388166 8.081289 2.420960 0.000000 21 C 3.410674 4.182234 6.836529 4.138207 4.804084 22 C 6.631694 7.218594 1.368574 7.985647 8.492341 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887913 7.715171 1.466500 9.231247 9.083467 25 C 4.525721 4.135687 7.347328 5.119582 4.766319 26 C 9.090107 9.062552 2.502876 10.451020 10.430042 27 C 8.091660 7.500089 2.474410 9.379029 8.864338 28 C 10.282330 10.051870 3.768529 11.633182 11.429277 29 C 9.407508 8.662761 3.750552 10.676320 10.014002 30 C 10.429328 9.877535 4.258803 11.740255 11.245321 31 C 11.772192 11.092148 5.685481 13.067068 12.447762 32 H 2.762482 3.830743 4.305398 3.980676 4.796956 33 H 4.117805 4.453462 3.630896 5.440122 5.704018 34 H 2.948166 4.200786 4.651053 4.234491 5.202743 35 H 4.557904 3.782447 4.044913 5.573153 4.940613 36 H 3.381450 2.936560 5.318348 4.156394 3.786619 37 H 4.560207 4.568665 4.300796 5.513698 5.517129 38 H 3.949357 2.842647 4.895398 4.994834 4.151207 39 H 3.343285 1.079623 6.517466 3.859897 2.142479 40 H 2.146512 3.859150 8.637908 1.078885 3.402913 41 H 3.828901 2.159414 8.837415 3.391493 1.079592 42 H 3.353121 4.695403 7.065783 4.017353 5.210472 43 H 7.544040 8.250227 2.210283 8.889675 9.512395 44 H 5.393270 4.648672 8.085263 5.858498 5.160894 45 H 9.206380 9.448698 2.733146 10.574272 10.794319 46 H 7.338001 6.552413 2.660210 8.576754 7.901011 47 H 11.206803 11.074439 4.640932 12.568397 12.452172 48 H 9.750040 8.750443 4.615133 10.960431 10.063432 21 22 23 24 25 21 C 0.000000 22 C 6.794329 0.000000 23 C 4.761429 8.801008 0.000000 24 C 7.896237 2.531851 9.738071 0.000000 25 C 2.087129 7.657141 5.202361 8.122416 0.000000 26 C 8.912148 3.017940 11.033330 1.399094 9.211301 27 C 8.140975 3.764916 9.691997 1.398718 8.031355 28 C 9.995389 4.397664 12.129709 2.417545 10.092087 29 C 9.311953 4.943818 10.918160 2.418290 9.023423 30 C 10.180841 5.202236 12.081977 2.792497 10.010138 31 C 11.436081 6.605468 13.346877 4.219195 11.123410 32 H 4.767351 4.221353 4.829388 5.677515 5.908334 33 H 3.238358 3.780933 6.088335 4.661853 3.880023 34 H 2.642351 4.406225 5.187507 5.937344 4.126708 35 H 6.316035 4.846366 5.701744 4.825959 6.494109 36 H 5.972468 5.788609 4.296773 6.344090 6.424782 37 H 6.863821 4.692760 5.909620 5.329479 7.510073 38 H 3.744424 5.590349 5.040456 5.599355 3.221505 39 H 4.668102 7.182920 3.363000 7.318843 4.213445 40 H 4.589889 8.502887 2.156405 9.959591 5.817664 41 H 5.635193 9.353971 2.137014 9.740726 5.274173 42 H 1.077115 6.822316 4.895812 8.238335 3.143541 43 H 7.510290 1.076282 9.768367 2.937916 8.440968 44 H 3.128000 8.504362 5.727435 8.732427 1.077059 45 H 9.000912 2.719400 11.276791 2.156604 9.518308 46 H 7.564400 4.027190 8.791843 2.139453 7.352797 47 H 10.826525 5.055568 13.115528 3.397027 10.980953 48 H 9.685538 5.882179 11.069308 3.398071 9.184595 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708804 3.708987 2.447014 2.446723 1.426698 32 H 6.798958 6.118207 8.060066 7.492601 8.367414 33 H 5.702938 5.015497 6.812642 6.246724 7.051570 34 H 6.926209 6.455752 8.163820 7.767762 8.539738 35 H 6.178001 4.575524 7.103476 5.757173 6.927163 36 H 7.653844 6.268794 8.694688 7.498264 8.630428 37 H 6.516939 5.459044 7.590323 6.699631 7.673517 38 H 6.893188 5.304350 7.759176 6.382700 7.540173 39 H 8.694819 6.926170 9.576332 7.996813 9.269769 40 H 11.122619 10.212819 12.353171 11.537407 12.547667 41 H 11.112810 9.388562 12.037259 10.458499 11.743494 42 H 9.189271 8.637115 10.351401 9.863185 10.662523 43 H 2.908378 4.307733 4.241364 5.305491 5.281467 44 H 9.824121 8.501902 10.603572 9.386284 10.405922 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141635 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764142 0.000000 33 H 8.369819 3.318812 0.000000 34 H 9.909718 2.561352 1.772647 0.000000 35 H 8.162610 3.051401 4.245854 4.686482 0.000000 36 H 9.899602 2.502523 4.719797 4.512952 1.770743 37 H 8.970846 2.478220 4.894760 4.821676 1.768293 38 H 8.713003 4.021779 2.544812 3.482208 3.454306 39 H 10.416250 4.278388 4.487956 4.651812 3.448679 40 H 13.900920 4.516148 6.118429 4.701629 6.456203 41 H 12.881443 5.765957 6.551645 6.204196 5.486949 42 H 11.963749 4.685898 3.630393 2.540573 6.708058 43 H 6.614392 5.154729 4.596222 5.166120 5.904501 44 H 11.431930 6.842611 4.767199 5.174685 7.102902 45 H 4.570297 6.834545 5.859296 6.894319 6.664284 46 H 4.584630 5.546046 4.577527 5.998544 3.685778 47 H 2.667700 8.937583 7.673887 8.976812 8.130948 48 H 2.667346 8.015177 6.766107 8.330150 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935293 4.792661 0.000000 39 H 3.061501 4.608902 2.381230 0.000000 40 H 4.977928 6.181889 5.966553 4.938703 0.000000 41 H 4.436517 6.201555 4.705970 2.493338 4.286114 42 H 6.206942 6.988930 4.556924 5.337534 4.233683 43 H 6.830315 5.665799 6.565424 8.234380 9.341115 44 H 7.102104 8.264602 3.738401 4.569276 6.585305 45 H 7.989352 6.769342 7.382106 9.192563 11.158823 46 H 5.410879 4.803471 4.448927 5.924370 9.460398 47 H 9.689923 8.521246 8.766979 10.624877 13.251761 48 H 7.718205 7.075927 6.508018 7.980942 11.877213 41 42 43 44 45 41 H 0.000000 42 H 6.127802 0.000000 43 H 10.392850 7.468815 0.000000 44 H 5.468499 4.156261 9.291865 0.000000 45 H 11.550452 9.158750 2.244499 10.208247 0.000000 46 H 8.378147 8.119752 4.776436 7.795975 4.282052 47 H 13.082071 11.137709 4.688984 11.500028 2.448327 48 H 10.401921 10.321814 6.323695 9.439416 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188057420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3789893999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2243 2092. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2300 1755. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003355 -0.000002049 2 9 0.000000312 -0.000003260 -0.000001061 3 9 0.000000141 0.000000016 -0.000000460 4 8 -0.000000062 0.000001327 0.000000586 5 7 -0.000000312 -0.000002127 0.000002842 6 7 0.000000558 0.000000278 -0.000001296 7 7 -0.000000574 -0.000000373 0.000004255 8 7 -0.000000639 -0.000001908 0.000004901 9 7 -0.000000264 0.000004899 0.000000267 10 6 0.000000083 -0.000000313 -0.000000017 11 6 0.000000201 -0.000000365 -0.000001761 12 6 -0.000000336 -0.000001437 0.000001409 13 6 -0.000000238 -0.000000273 -0.000000086 14 6 0.000000644 0.000000783 -0.000003225 15 6 0.000000649 -0.000001081 -0.000001674 16 6 0.000000102 -0.000001879 -0.000000335 17 6 0.000000008 0.000001356 0.000000235 18 6 -0.000000178 -0.000000760 -0.000001641 19 6 0.000000733 -0.000001626 -0.000000428 20 6 -0.000000184 0.000001465 -0.000000047 21 6 -0.000000391 -0.000002882 0.000003659 22 6 0.000000782 -0.000002502 -0.000001580 23 6 -0.000000116 -0.000000047 -0.000000652 24 6 0.000000260 0.000000510 -0.000000915 25 6 -0.000001934 -0.000000429 0.000005293 26 6 0.000000385 -0.000000202 -0.000000986 27 6 0.000000063 0.000002409 -0.000000931 28 6 0.000000153 0.000000962 -0.000000738 29 6 -0.000000083 0.000003394 -0.000000066 30 6 -0.000000026 0.000002804 -0.000000479 31 6 -0.000000883 0.000003743 0.000000446 32 1 0.000000613 -0.000001795 -0.000002372 33 1 -0.000000288 -0.000001628 0.000001711 34 1 0.000000058 -0.000003242 0.000000670 35 1 0.000000454 0.000002227 -0.000002626 36 1 0.000000675 0.000001358 -0.000003126 37 1 0.000000904 0.000000769 -0.000004429 38 1 -0.000000576 0.000001351 0.000001912 39 1 -0.000000274 0.000002602 0.000000486 40 1 0.000000358 -0.000002916 -0.000001017 41 1 -0.000000270 0.000002763 0.000000183 42 1 -0.000000392 -0.000004194 0.000003103 43 1 0.000000660 -0.000003372 -0.000001671 44 1 -0.000001293 0.000000390 0.000006178 45 1 0.000000389 -0.000001574 -0.000001326 46 1 -0.000000019 0.000002859 -0.000000508 47 1 0.000000095 0.000000392 -0.000000712 48 1 -0.000000375 0.000004881 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000112 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= 2.77D-11 DEPred=-2.00D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00255 0.00363 0.00386 0.00628 Eigenvalues --- 0.00835 0.01000 0.01300 0.01410 0.01608 Eigenvalues --- 0.01736 0.01865 0.01936 0.02117 0.02121 Eigenvalues --- 0.02180 0.02187 0.02205 0.02226 0.02230 Eigenvalues --- 0.02237 0.02242 0.02256 0.02267 0.02284 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02472 Eigenvalues --- 0.02529 0.02549 0.02594 0.03268 0.04043 Eigenvalues --- 0.04797 0.04962 0.05180 0.05314 0.05566 Eigenvalues --- 0.05674 0.05749 0.05992 0.06407 0.06466 Eigenvalues --- 0.07542 0.08230 0.08607 0.09320 0.12716 Eigenvalues --- 0.14812 0.15436 0.15609 0.15976 0.15992 Eigenvalues --- 0.16001 0.16002 0.16002 0.16005 0.16014 Eigenvalues --- 0.16027 0.16044 0.16071 0.16549 0.17180 Eigenvalues --- 0.17956 0.19514 0.20268 0.21949 0.22169 Eigenvalues --- 0.22707 0.22849 0.23059 0.23916 0.24022 Eigenvalues --- 0.24363 0.24500 0.24733 0.24983 0.25077 Eigenvalues --- 0.25232 0.25853 0.26304 0.26878 0.27552 Eigenvalues --- 0.28512 0.29457 0.29605 0.30421 0.31377 Eigenvalues --- 0.32630 0.33338 0.34385 0.34807 0.34966 Eigenvalues --- 0.34993 0.35035 0.35243 0.35463 0.35886 Eigenvalues --- 0.35934 0.35941 0.35979 0.36021 0.36066 Eigenvalues --- 0.36153 0.36301 0.36488 0.36529 0.36722 Eigenvalues --- 0.37723 0.41501 0.42231 0.42484 0.42947 Eigenvalues --- 0.43564 0.44867 0.45625 0.46351 0.46880 Eigenvalues --- 0.47099 0.47419 0.48024 0.48156 0.48393 Eigenvalues --- 0.48537 0.49782 0.49908 0.51620 0.52385 Eigenvalues --- 0.53461 0.53714 0.55821 0.57431 0.61378 Eigenvalues --- 0.65947 0.66820 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.75384626D-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: 0.24140 0.75860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64390 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A7 1.79041 0.00000 -0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 0.00000 -0.00000 0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88403 -0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 0.00000 -0.00000 -0.00000 -0.00000 1.90681 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.033339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746641 -1.564514 2.599864 2 9 0 -3.557535 -0.954962 1.730055 3 9 0 -6.923262 -0.957186 -1.512541 4 8 0 -0.782774 0.322844 -1.210360 5 7 0 -2.190327 1.985957 0.815408 6 7 0 1.565145 -1.041400 0.233807 7 7 0 -1.982465 2.729218 -0.292475 8 7 0 -3.806114 3.454691 0.810809 9 7 0 8.666798 0.761323 -1.745587 10 6 0 -1.503947 -0.181634 -0.113369 11 6 0 -0.863041 -1.543055 0.272779 12 6 0 -1.380815 0.814004 1.059577 13 6 0 -2.968584 -0.394121 -0.487054 14 6 0 -0.774467 -2.470791 -0.935604 15 6 0 0.493393 -1.361042 0.887115 16 6 0 -3.929602 -0.772996 0.443065 17 6 0 -3.407194 -0.213518 -1.795961 18 6 0 2.658296 -0.932628 1.062061 19 6 0 -5.260551 -0.968912 0.133964 20 6 0 -4.733944 -0.399615 -2.159426 21 6 0 -3.286133 2.421696 1.449383 22 6 0 2.398962 -1.179812 2.382910 23 6 0 -5.637155 -0.774516 -1.182788 24 6 0 3.955676 -0.572921 0.480650 25 6 0 -2.976489 3.597022 -0.247330 26 6 0 5.120986 -0.529118 1.253694 27 6 0 4.036757 -0.264979 -0.881338 28 6 0 6.333011 -0.185629 0.687539 29 6 0 5.244088 0.079134 -1.459181 30 6 0 6.400923 0.120993 -0.675760 31 6 0 7.650909 0.474418 -1.265756 32 1 0 -1.516421 -1.984711 1.025809 33 1 0 -0.338463 1.115733 1.145013 34 1 0 -1.705085 0.377097 1.998852 35 1 0 -0.101380 -2.047759 -1.676919 36 1 0 -1.756105 -2.607130 -1.386197 37 1 0 -0.393840 -3.444476 -0.632643 38 1 0 -1.026622 1.259003 -1.300802 39 1 0 -2.679414 0.074228 -2.539684 40 1 0 -5.971775 -1.258468 0.891797 41 1 0 -5.066923 -0.258638 -3.176662 42 1 0 -3.653603 1.968083 2.354578 43 1 0 3.073669 -1.158500 3.221181 44 1 0 -3.098469 4.356335 -1.001400 45 1 0 5.086167 -0.769656 2.306637 46 1 0 3.136912 -0.298948 -1.476855 47 1 0 7.227922 -0.155457 1.291775 48 1 0 5.297843 0.316127 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433289 0.000000 3 F 8.723998 4.673602 0.000000 4 O 4.518743 4.240062 6.279760 0.000000 5 N 4.941246 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337422 8.666596 3.075630 4.858674 7 N 5.852331 4.488279 6.284076 2.841198 1.350203 8 N 7.008618 4.511302 5.880411 4.799393 2.183568 9 N 9.328523 12.824197 15.686222 9.474869 11.222103 10 C 3.786705 2.865915 5.650499 1.406407 2.456052 11 C 2.829640 3.119264 6.344832 2.384895 3.809207 12 C 3.543431 2.883902 6.361732 2.398230 1.445131 13 C 4.970089 2.361563 4.124093 2.411427 2.822562 14 C 3.954066 4.141128 6.358580 2.807127 4.993326 15 C 1.743286 4.157580 7.805654 2.977159 4.290675 16 C 5.210138 1.351995 3.580547 3.719840 3.282612 17 C 6.197000 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251661 9.921463 4.310577 5.664638 19 C 6.520872 2.334089 2.340026 4.850395 4.315309 20 C 7.351506 4.101269 2.349992 4.127277 4.583729 21 C 5.785909 3.399154 5.780878 4.212626 1.338873 22 C 1.710330 5.996385 10.105838 5.029215 5.791436 23 C 7.462266 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625962 11.066696 5.110266 6.665828 25 C 6.972063 4.996821 6.157807 4.057099 2.083985 26 C 4.692453 8.702011 12.365243 6.453820 7.744224 27 C 4.963106 8.060318 10.999982 4.866382 6.835367 28 C 6.063485 9.975050 13.459734 7.382071 8.796558 29 C 6.277296 9.418553 12.211520 6.036917 8.005015 30 C 6.748448 10.301287 13.393902 7.206389 8.916909 31 C 8.171240 11.689620 14.646394 8.435227 10.171820 32 H 2.788488 2.392174 6.060773 3.295982 4.032942 33 H 3.236938 3.872012 7.397241 2.524652 2.072518 34 H 3.184655 2.297434 6.429586 3.339557 2.055341 35 H 4.386746 4.974604 6.910459 2.510326 5.181337 36 H 4.820734 3.960535 5.425660 3.092417 5.111953 37 H 3.909483 4.667868 7.042314 3.831152 5.900324 38 H 5.131462 4.526948 6.302912 0.971615 2.522105 39 H 6.390484 4.478952 4.486545 2.329411 3.892372 40 H 6.938896 2.573587 2.603255 5.817675 4.983119 41 H 8.298861 5.180637 2.589067 4.749568 5.408293 42 H 5.648146 2.990560 5.848289 4.863872 2.123803 43 H 2.442528 6.799835 11.062879 6.058472 6.586730 44 H 7.925303 5.990113 6.566872 4.655658 3.121571 45 H 4.421455 8.664893 12.603479 6.928729 7.922407 46 H 4.892309 7.451862 10.081749 3.977635 6.233357 47 H 6.760439 10.823926 14.448632 8.405992 9.670367 48 H 7.097879 9.900867 12.327829 6.218346 8.362516 6 7 8 9 10 6 N 0.000000 7 N 5.203851 0.000000 8 N 7.028384 2.251498 0.000000 9 N 7.589551 10.926617 13.013951 0.000000 10 C 3.206096 2.955354 4.401925 10.343953 0.000000 11 C 2.479770 4.452520 5.824829 10.010084 1.553492 12 C 3.578141 2.420345 3.594050 10.431982 1.543457 13 C 4.636088 3.281087 4.147199 11.760148 1.526418 14 C 2.980682 5.377078 6.881292 10.011999 2.539380 15 C 1.295235 4.924584 6.456227 8.845343 2.526131 16 C 5.505277 4.074047 4.245448 12.876864 2.557954 17 C 5.434105 3.598613 4.517759 12.113386 2.540567 18 C 1.375796 6.064697 7.816668 6.845031 4.389749 19 C 6.826811 4.960228 4.705505 14.159713 3.846174 20 C 6.768897 4.565713 4.953669 13.457300 3.829718 21 C 6.083218 2.197313 1.321075 12.483478 3.520753 22 C 2.309340 6.452527 7.902727 7.752307 4.739247 23 C 7.345141 5.140580 5.021289 14.397174 4.310287 24 C 2.448477 6.838374 8.750774 5.378755 5.505765 25 C 6.509446 1.320305 1.352107 12.076924 4.057655 26 C 3.734516 7.966581 9.785704 4.820135 6.773430 27 C 2.820504 6.748556 8.843638 4.820529 5.594294 28 C 4.865262 8.865884 10.773532 3.501910 7.877778 29 C 4.201955 7.785064 9.922369 3.501764 6.885869 30 C 5.056009 8.788114 10.840067 2.586259 7.930627 31 C 6.448482 9.941493 12.019048 1.159561 9.250394 32 H 3.318606 4.916929 5.905592 10.905011 2.132831 33 H 3.017821 2.715225 4.196072 9.464455 2.150591 34 H 3.977677 3.295389 3.911184 11.033784 2.194109 35 H 2.727808 5.317393 7.084547 9.207421 2.809681 36 H 4.013306 5.451979 6.765726 10.959587 2.750765 37 H 3.219182 6.383881 7.831072 10.050997 3.485416 38 H 3.790004 2.022842 4.123775 9.716373 1.926985 39 H 5.191643 3.547487 4.891093 11.394701 2.708172 40 H 7.568701 5.763569 5.187535 15.010768 4.704404 41 H 7.498555 5.172977 5.592707 13.845699 4.699414 42 H 6.386704 3.221632 2.148601 13.040702 3.915746 43 H 3.348696 7.281800 8.626868 7.722538 5.747004 44 H 7.239514 2.096557 2.144253 12.324749 4.891243 45 H 4.094883 8.304400 9.957674 5.620083 7.044984 46 H 2.438863 6.064698 8.217592 5.637023 4.838433 47 H 5.828485 9.780717 11.619572 3.483735 8.844244 48 H 4.828515 7.984455 10.186888 3.483564 7.229442 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054162 0.000000 15 C 1.500150 2.876321 3.848190 2.482200 0.000000 16 C 3.166353 3.065123 1.390044 3.839025 4.483957 17 C 3.538371 3.649125 1.392204 3.573058 4.871374 18 C 3.659972 4.400585 5.861018 4.259163 2.213808 19 C 4.437005 4.368971 2.443187 4.850213 5.816260 20 C 4.712427 4.803991 2.431738 4.633030 6.126239 21 C 4.793226 2.523263 3.432120 5.994418 5.376808 22 C 3.901956 4.473614 6.137145 4.769676 2.429288 23 C 5.049901 5.066363 2.783885 5.155985 6.497086 24 C 4.919796 5.544082 6.993840 5.289796 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157064 26 C 6.148076 6.641918 8.275843 6.581755 4.716047 27 C 5.193600 5.855035 7.017617 5.293055 4.109040 28 C 7.334698 7.787220 9.377783 7.640210 5.960081 29 C 6.551962 7.125553 8.283537 6.557382 5.490747 30 C 7.512254 8.002944 9.385554 7.633551 6.287918 31 C 8.883953 9.332445 10.683369 8.931418 7.696349 32 H 1.090422 2.802201 2.632016 2.152651 2.108922 33 H 2.846951 1.088502 3.443957 4.169200 2.625435 34 H 2.715760 1.085484 2.893257 4.193751 3.015027 35 H 2.153178 4.161136 3.517266 1.086992 2.720222 36 H 2.163798 4.222181 2.678801 1.088685 3.432336 37 H 2.157624 4.687471 3.994393 1.088450 2.727187 38 H 3.217832 2.427934 2.676980 3.756104 3.736584 39 H 3.718167 3.897219 2.125150 3.560761 4.885658 40 H 5.153964 5.039862 3.415769 5.641022 6.465984 41 H 5.587575 5.716964 3.413997 5.323640 6.974718 42 H 4.944615 2.859107 3.758208 6.230435 5.516711 43 H 4.933421 5.329702 7.130505 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334650 6.773846 8.533742 6.910356 4.843382 46 H 4.539675 5.299246 6.185940 4.506523 3.701971 47 H 8.272089 8.666263 10.353257 8.623237 6.853544 48 H 7.011934 7.589957 8.540379 6.864723 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618840 6.743558 0.000000 19 C 1.380345 2.780317 7.973131 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410687 4.182256 6.836500 4.138221 4.804108 22 C 6.631683 7.218596 1.368574 7.985636 8.492341 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887905 7.715178 1.466500 9.231243 9.083475 25 C 4.525718 4.135695 7.347315 5.119577 4.766326 26 C 9.090091 9.062552 2.502876 10.451007 10.430043 27 C 8.091663 7.500106 2.474411 9.379035 8.864357 28 C 10.282316 10.051873 3.768529 11.633172 11.429282 29 C 9.407511 8.662779 3.750552 10.676327 10.014023 30 C 10.429322 9.877546 4.258803 11.740253 11.245335 31 C 11.772185 11.092160 5.685481 13.067066 12.447777 32 H 2.762479 3.830735 4.305398 3.980672 4.796947 33 H 4.117804 4.453464 3.630872 5.440121 5.704020 34 H 2.948164 4.200786 4.651026 4.234489 5.202744 35 H 4.557920 3.782461 4.044915 5.573173 4.940631 36 H 3.381470 2.936559 5.318352 4.156416 3.786624 37 H 4.560216 4.568665 4.300806 5.513709 5.517132 38 H 3.949353 2.842644 4.895405 4.994829 4.151203 39 H 3.343285 1.079623 6.517475 3.859897 2.142479 40 H 2.146512 3.859150 8.637898 1.078885 3.402913 41 H 3.828901 2.159415 8.837423 3.391493 1.079592 42 H 3.353144 4.695431 7.065748 4.017381 5.210505 43 H 7.544028 8.250229 2.210283 8.889662 9.512395 44 H 5.393264 4.648676 8.085255 5.858489 5.160897 45 H 9.206357 9.448692 2.733146 10.574251 10.794314 46 H 7.338013 6.552438 2.660211 8.576770 7.901038 47 H 11.206784 11.074437 4.640932 12.568381 12.452173 48 H 9.750050 8.750468 4.615133 10.960445 10.063460 21 22 23 24 25 21 C 0.000000 22 C 6.794309 0.000000 23 C 4.761450 8.801002 0.000000 24 C 7.896199 2.531851 9.738073 0.000000 25 C 2.087129 7.657139 5.202362 8.122394 0.000000 26 C 8.912084 3.017938 11.033326 1.399094 9.211255 27 C 8.140958 3.764918 9.692011 1.398718 8.031354 28 C 9.995323 4.397662 12.129707 2.417545 10.092038 29 C 9.311928 4.943819 10.918176 2.418290 9.023414 30 C 10.180792 5.202236 12.081984 2.792497 10.010105 31 C 11.436028 6.605466 13.346886 4.219194 11.123373 32 H 4.767359 4.221351 4.829381 5.677516 5.908335 33 H 3.238354 3.780927 6.088336 4.661819 3.880025 34 H 2.642349 4.406207 5.187507 5.937312 4.126708 35 H 6.316046 4.846365 5.701764 4.825966 6.494115 36 H 5.972486 5.788609 4.296789 6.344097 6.424784 37 H 6.863830 4.692761 5.909628 5.329497 7.510075 38 H 3.744430 5.590365 5.040451 5.599358 3.221508 39 H 4.668123 7.182928 3.363000 7.318855 4.213457 40 H 4.589900 8.502873 2.156405 9.959583 5.817656 41 H 5.635219 9.353974 2.137014 9.740738 5.274183 42 H 1.077115 6.822286 4.895844 8.238290 3.143541 43 H 7.510269 1.076282 9.768359 2.937915 8.440970 44 H 3.128000 8.504365 5.727430 8.732411 1.077059 45 H 9.000834 2.719396 11.276779 2.156605 9.518248 46 H 7.564408 4.027192 8.791865 2.139454 7.352821 47 H 10.826444 5.055565 13.115521 3.397027 10.980890 48 H 9.685527 5.882180 11.069331 3.398071 9.184601 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118208 8.060069 7.492603 8.367417 33 H 5.702888 5.015478 6.812591 6.246698 7.051529 34 H 6.926163 6.455734 8.163773 7.767739 8.539702 35 H 6.178015 4.575526 7.103491 5.757179 6.927175 36 H 7.653859 6.268797 8.694703 7.498269 8.630440 37 H 6.516969 5.459051 7.590356 6.699643 7.673541 38 H 6.893179 5.304364 7.759166 6.382709 7.540171 39 H 8.694826 6.926192 9.576341 7.996837 9.269786 40 H 11.122602 10.212823 12.353157 11.537411 12.547662 41 H 11.112817 9.388586 12.037270 10.458526 11.743514 42 H 9.189199 8.637092 10.351327 9.863153 10.662467 43 H 2.908373 4.307734 4.241360 5.305491 5.281465 44 H 9.824080 8.501906 10.603527 9.386281 10.405894 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764144 0.000000 33 H 8.369776 3.318817 0.000000 34 H 9.909679 2.561356 1.772647 0.000000 35 H 8.162623 3.051402 4.245844 4.686479 0.000000 36 H 9.899614 2.502525 4.719793 4.512956 1.770743 37 H 8.970872 2.478218 4.894756 4.821675 1.768294 38 H 8.712999 4.021778 2.544818 3.482209 3.454304 39 H 10.416267 4.278379 4.487960 4.651813 3.448688 40 H 13.900915 4.516146 6.118427 4.701627 6.456223 41 H 12.881466 5.765948 6.551649 6.204197 5.486966 42 H 11.963688 4.685910 3.630385 2.540571 6.708073 43 H 6.614389 5.154727 4.596222 5.166104 5.904498 44 H 11.431898 6.842610 4.767203 5.174685 7.102907 45 H 4.570297 6.834548 5.859238 6.894264 6.664301 46 H 4.584629 5.546046 4.577526 5.998542 3.685770 47 H 2.667700 8.937585 7.673829 8.976758 8.130967 48 H 2.667345 8.015178 6.766090 8.330135 5.952872 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935279 4.792658 0.000000 39 H 3.061488 4.608897 2.381228 0.000000 40 H 4.977953 6.181902 5.966548 4.938703 0.000000 41 H 4.436518 6.201556 4.705966 2.493339 4.286114 42 H 6.206969 6.988944 4.556931 5.337559 4.233708 43 H 6.830314 5.665798 6.565442 8.234388 9.341097 44 H 7.102102 8.264602 3.738403 4.569285 6.585293 45 H 7.989370 6.769380 7.382090 9.192563 11.158799 46 H 5.410873 4.803463 4.448957 5.924400 9.460411 47 H 9.689942 8.521284 8.766963 10.624883 13.251740 48 H 7.718207 7.075932 6.508034 7.980972 11.877225 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392852 7.468782 0.000000 44 H 5.468504 4.156261 9.291872 0.000000 45 H 11.550452 9.158662 2.244491 10.208191 0.000000 46 H 8.378178 8.119754 4.776439 7.796005 4.282052 47 H 13.082078 11.137619 4.688979 11.499968 2.448326 48 H 10.401956 10.321796 6.323697 9.439428 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190563907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792400639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000772 -0.000003210 -0.000002141 2 9 0.000000421 -0.000003338 -0.000000769 3 9 0.000000129 0.000000003 -0.000000511 4 8 -0.000000248 0.000001377 0.000000637 5 7 -0.000000532 -0.000001651 0.000002857 6 7 0.000000238 0.000000139 -0.000001615 7 7 -0.000000817 -0.000000252 0.000004186 8 7 -0.000001115 -0.000002066 0.000005102 9 7 -0.000000294 0.000004861 0.000000309 10 6 0.000000004 -0.000000292 0.000000070 11 6 0.000000420 -0.000000580 -0.000001870 12 6 -0.000000243 -0.000001697 0.000001340 13 6 0.000000031 -0.000000237 -0.000000107 14 6 0.000000603 0.000000999 -0.000003084 15 6 0.000000259 -0.000001128 -0.000001574 16 6 0.000000185 -0.000001725 -0.000000708 17 6 -0.000000095 0.000001382 0.000000204 18 6 0.000000391 -0.000000684 -0.000001108 19 6 0.000000328 -0.000001702 -0.000000667 20 6 -0.000000124 0.000001494 0.000000025 21 6 -0.000000431 -0.000003095 0.000003691 22 6 0.000000480 -0.000002518 -0.000001567 23 6 0.000000076 -0.000000075 -0.000000384 24 6 0.000000212 0.000000524 -0.000001029 25 6 -0.000001026 -0.000000591 0.000005049 26 6 0.000000391 -0.000000186 -0.000000999 27 6 0.000000013 0.000002377 -0.000000695 28 6 0.000000154 0.000000966 -0.000000921 29 6 0.000000025 0.000003483 -0.000000155 30 6 0.000000009 0.000002766 -0.000000275 31 6 -0.000000757 0.000003779 0.000000316 32 1 0.000000652 -0.000001802 -0.000002392 33 1 -0.000000288 -0.000001646 0.000001646 34 1 0.000000076 -0.000003157 0.000000762 35 1 0.000000424 0.000002199 -0.000002604 36 1 0.000000623 0.000001334 -0.000003177 37 1 0.000000918 0.000000727 -0.000004426 38 1 -0.000000493 0.000001418 0.000001890 39 1 -0.000000292 0.000002608 0.000000472 40 1 0.000000415 -0.000002928 -0.000001021 41 1 -0.000000239 0.000002763 0.000000230 42 1 -0.000000406 -0.000004198 0.000003069 43 1 0.000000584 -0.000003399 -0.000001734 44 1 -0.000001390 0.000000458 0.000006204 45 1 0.000000380 -0.000001620 -0.000001337 46 1 -0.000000112 0.000002890 -0.000000558 47 1 0.000000066 0.000000343 -0.000000743 48 1 -0.000000376 0.000004887 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000054 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= 8.19D-12 DEPred=-4.03D-11 R=-2.03D-01 Trust test=-2.03D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00247 0.00344 0.00391 0.00625 Eigenvalues --- 0.00843 0.01002 0.01315 0.01423 0.01607 Eigenvalues --- 0.01773 0.01863 0.01926 0.02117 0.02121 Eigenvalues --- 0.02180 0.02186 0.02205 0.02227 0.02229 Eigenvalues --- 0.02233 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02470 Eigenvalues --- 0.02529 0.02553 0.02586 0.03266 0.04049 Eigenvalues --- 0.04787 0.04957 0.05183 0.05369 0.05580 Eigenvalues --- 0.05674 0.05751 0.06002 0.06464 0.06472 Eigenvalues --- 0.07554 0.08224 0.08637 0.09337 0.12803 Eigenvalues --- 0.14903 0.15473 0.15614 0.15980 0.15991 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16032 0.16052 0.16072 0.16639 0.17196 Eigenvalues --- 0.17958 0.19447 0.20228 0.21983 0.22205 Eigenvalues --- 0.22723 0.22869 0.23145 0.23962 0.24099 Eigenvalues --- 0.24368 0.24447 0.24740 0.24986 0.25072 Eigenvalues --- 0.25195 0.25855 0.26380 0.26892 0.27621 Eigenvalues --- 0.28565 0.29430 0.29601 0.30444 0.31407 Eigenvalues --- 0.32577 0.33333 0.34397 0.34818 0.34968 Eigenvalues --- 0.34992 0.35060 0.35253 0.35506 0.35924 Eigenvalues --- 0.35939 0.35955 0.35985 0.36022 0.36066 Eigenvalues --- 0.36159 0.36331 0.36489 0.36539 0.36727 Eigenvalues --- 0.37717 0.41723 0.42270 0.42548 0.42950 Eigenvalues --- 0.43564 0.44909 0.45553 0.46361 0.46939 Eigenvalues --- 0.47066 0.47397 0.48005 0.48158 0.48393 Eigenvalues --- 0.48628 0.49805 0.50206 0.51652 0.52418 Eigenvalues --- 0.53496 0.53686 0.55742 0.57445 0.61430 Eigenvalues --- 0.65903 0.66691 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.83147442D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65539 0.34461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49502 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.242322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746639 -1.564548 2.599861 2 9 0 -3.557529 -0.954938 1.730065 3 9 0 -6.923272 -0.957174 -1.512515 4 8 0 -0.782774 0.322821 -1.210375 5 7 0 -2.190304 1.985958 0.815389 6 7 0 1.565139 -1.041407 0.233809 7 7 0 -1.982441 2.729210 -0.292500 8 7 0 -3.806082 3.454703 0.810785 9 7 0 8.666778 0.761382 -1.745569 10 6 0 -1.503945 -0.181644 -0.113376 11 6 0 -0.863046 -1.543067 0.272779 12 6 0 -1.380799 0.814001 1.059562 13 6 0 -2.968585 -0.394125 -0.487052 14 6 0 -0.774476 -2.470810 -0.935599 15 6 0 0.493389 -1.361058 0.887115 16 6 0 -3.929602 -0.772984 0.443075 17 6 0 -3.407199 -0.213533 -1.795959 18 6 0 2.658291 -0.932643 1.062063 19 6 0 -5.260553 -0.968894 0.133982 20 6 0 -4.733952 -0.399625 -2.159416 21 6 0 -3.286105 2.421708 1.449364 22 6 0 2.398959 -1.179842 2.382910 23 6 0 -5.637162 -0.774510 -1.182770 24 6 0 3.955668 -0.572923 0.480655 25 6 0 -2.976460 3.597020 -0.247359 26 6 0 5.120985 -0.529150 1.253692 27 6 0 4.036741 -0.264936 -0.881323 28 6 0 6.333007 -0.185646 0.687540 29 6 0 5.244069 0.079192 -1.459163 30 6 0 6.400910 0.121022 -0.675749 31 6 0 7.650892 0.474464 -1.265741 32 1 0 -1.516429 -1.984715 1.025811 33 1 0 -0.338445 1.115724 1.144990 34 1 0 -1.705066 0.377104 1.998842 35 1 0 -0.101384 -2.047786 -1.676915 36 1 0 -1.756114 -2.607144 -1.386194 37 1 0 -0.393856 -3.444496 -0.632633 38 1 0 -1.026615 1.258981 -1.300822 39 1 0 -2.679421 0.074200 -2.539689 40 1 0 -5.971775 -1.258437 0.891821 41 1 0 -5.066935 -0.258657 -3.176653 42 1 0 -3.653575 1.968104 2.354563 43 1 0 3.073667 -1.158535 3.221180 44 1 0 -3.098438 4.356328 -1.001434 45 1 0 5.086171 -0.769725 2.306627 46 1 0 3.136892 -0.298881 -1.476836 47 1 0 7.227922 -0.155498 1.291770 48 1 0 5.297818 0.316222 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433287 0.000000 3 F 8.723995 4.673602 0.000000 4 O 4.518757 4.240062 6.279760 0.000000 5 N 4.941262 3.369690 6.040045 2.975044 0.000000 6 N 2.557699 5.337414 8.666594 3.075626 4.858655 7 N 5.852349 4.488276 6.284081 2.841198 1.350203 8 N 7.008634 4.511296 5.880413 4.799392 2.183568 9 N 9.328522 12.824175 15.686217 9.474851 11.222047 10 C 3.786714 2.865915 5.650499 1.406407 2.456053 11 C 2.829640 3.119266 6.344831 2.384895 3.809207 12 C 3.543446 2.883899 6.361733 2.398230 1.445130 13 C 4.970092 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141137 6.358586 2.807123 4.993326 15 C 1.743285 4.157575 7.805652 2.977163 4.290672 16 C 5.210137 1.351995 3.580547 3.719840 3.282611 17 C 6.197004 3.606263 3.605012 2.741933 3.624601 18 C 2.533483 6.251651 9.921461 4.310578 5.664623 19 C 6.520869 2.334089 2.340026 4.850395 4.315309 20 C 7.351507 4.101269 2.349992 4.127277 4.583734 21 C 5.785923 3.399148 5.780879 4.212624 1.338873 22 C 1.710330 5.996377 10.105835 5.029225 5.791437 23 C 7.462264 3.583579 1.340215 4.976945 4.847025 24 C 3.971426 7.625949 11.066694 5.110261 6.665800 25 C 6.972081 4.996816 6.157810 4.057098 2.083985 26 C 4.692453 8.702001 12.365242 6.453824 7.744212 27 C 4.963105 8.060297 10.999977 4.866360 6.835309 28 C 6.063485 9.975037 13.459733 7.382069 8.796536 29 C 6.277295 9.418531 12.211515 6.036894 8.004951 30 C 6.748448 10.301269 13.393898 7.206376 8.916863 31 C 8.171239 11.689600 14.646390 8.435210 10.171767 32 H 2.788486 2.392176 6.060767 3.295982 4.032944 33 H 3.236961 3.872009 7.397242 2.524651 2.072517 34 H 3.184666 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974612 6.910471 2.510324 5.181337 36 H 4.820728 3.960549 5.425668 3.092409 5.111954 37 H 3.909470 4.667876 7.042317 3.831151 5.900324 38 H 5.131479 4.526946 6.302913 0.971615 2.522105 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938891 2.573587 2.603255 5.817675 4.983118 41 H 8.298862 5.180636 2.589067 4.749568 5.408299 42 H 5.648157 2.990551 5.848287 4.863871 2.123803 43 H 2.442528 6.799826 11.062875 6.058484 6.586734 44 H 7.925322 5.990109 6.566876 4.655657 3.121571 45 H 4.421455 8.664888 12.603480 6.928742 7.922416 46 H 4.892308 7.451838 10.081741 3.977599 6.233281 47 H 6.760440 10.823916 14.448632 8.405995 9.670354 48 H 7.097878 9.900841 12.327822 6.218312 8.362436 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589550 10.926556 13.013884 0.000000 10 C 3.206088 2.955354 4.401923 10.343934 0.000000 11 C 2.479771 4.452520 5.824827 10.010083 1.553492 12 C 3.578122 2.420345 3.594050 10.431938 1.543457 13 C 4.636083 3.281090 4.147198 11.760134 1.526418 14 C 2.980689 5.377078 6.881293 10.012013 2.539380 15 C 1.295235 4.924583 6.456224 8.845342 2.526131 16 C 5.505271 4.074048 4.245445 12.876848 2.557954 17 C 5.434103 3.598620 4.517763 12.113378 2.540567 18 C 1.375796 6.064685 7.816653 6.845030 4.389745 19 C 6.826807 4.960230 4.705502 14.159701 3.846174 20 C 6.768896 4.565720 4.953674 13.457295 3.829719 21 C 6.083198 2.197313 1.321075 12.483417 3.520752 22 C 2.309341 6.452532 7.902728 7.752306 4.739251 23 C 7.345139 5.140585 5.021290 14.397166 4.310287 24 C 2.448477 6.838347 8.750744 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076858 4.057654 26 C 3.734516 7.966573 9.785692 4.820134 6.773428 27 C 2.820505 6.748495 8.843575 4.820528 5.594272 28 C 4.865261 8.865864 10.773507 3.501909 7.877772 29 C 4.201955 7.784995 9.922297 3.501764 6.885846 30 C 5.056008 8.788066 10.840014 2.586259 7.930611 31 C 6.448481 9.941438 12.018986 1.159561 9.250376 32 H 3.318607 4.916930 5.905592 10.905013 2.132831 33 H 3.017796 2.715224 4.196073 9.464403 2.150590 34 H 3.977657 3.295389 3.911184 11.033741 2.194109 35 H 2.727813 5.317393 7.084547 9.207432 2.809682 36 H 4.013311 5.451978 6.765728 10.959599 2.750764 37 H 3.219195 6.383881 7.831071 10.051026 3.485416 38 H 3.789995 2.022842 4.123774 9.716341 1.926985 39 H 5.191643 3.547496 4.891098 11.394695 2.708172 40 H 7.568696 5.763570 5.187531 15.010755 4.704404 41 H 7.498556 5.172986 5.592714 13.845698 4.699414 42 H 6.386683 3.221632 2.148601 13.040643 3.915744 43 H 3.348696 7.281809 8.626872 7.722536 5.747009 44 H 7.239497 2.096557 2.144254 12.324679 4.891243 45 H 4.094882 8.304414 9.957686 5.620082 7.044990 46 H 2.438864 6.064615 8.217511 5.637022 4.838401 47 H 5.828484 9.780707 11.619558 3.483735 8.844241 48 H 4.828515 7.984365 10.186795 3.483563 7.229413 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876317 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839032 4.483954 17 C 3.538369 3.649127 1.392204 3.573058 4.871374 18 C 3.659972 4.400570 5.861014 4.259167 2.213808 19 C 4.437005 4.368971 2.443186 4.850221 5.816257 20 C 4.712425 4.803993 2.431738 4.633032 6.126238 21 C 4.793225 2.523263 3.432119 5.994419 5.376803 22 C 3.901956 4.473615 6.137146 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155990 6.497085 24 C 4.919796 5.544058 6.993834 5.289803 3.574038 25 C 5.581895 3.464011 3.998343 6.491607 6.157062 26 C 6.148076 6.641907 8.275842 6.581755 4.716046 27 C 5.193600 5.854988 7.017602 5.293075 4.109040 28 C 7.334698 7.787201 9.377779 7.640214 5.960081 29 C 6.551962 7.125503 8.283521 6.557402 5.490747 30 C 7.512253 8.002907 9.385543 7.633563 6.287918 31 C 8.883952 9.332404 10.683356 8.931431 7.696348 32 H 1.090422 2.802204 2.632013 2.152652 2.108922 33 H 2.846950 1.088502 3.443957 4.169196 2.625432 34 H 2.715759 1.085484 2.893258 4.193752 3.015020 35 H 2.153178 4.161133 3.517273 1.086992 2.720220 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727187 38 H 3.217832 2.427935 2.676981 3.756102 3.736587 39 H 3.718164 3.897222 2.125150 3.560757 4.885660 40 H 5.153964 5.039861 3.415769 5.641031 6.465980 41 H 5.587573 5.716967 3.413997 5.323640 6.974718 42 H 4.944613 2.859106 3.758206 6.230436 5.516704 43 H 4.933421 5.329705 7.130506 5.814558 3.485213 44 H 6.436106 4.443655 4.779985 7.212139 7.011158 45 H 6.334649 6.773852 8.533746 6.910348 4.843381 46 H 4.539675 5.299184 6.185919 4.506552 3.701971 47 H 8.272088 8.666252 10.353256 8.623237 6.853543 48 H 7.011934 7.589896 8.540358 6.864750 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743558 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410684 4.182258 6.836484 4.138219 4.804111 22 C 6.631680 7.218599 1.368574 7.985631 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887897 7.715176 1.466500 9.231236 9.083474 25 C 4.525716 4.135700 7.347302 5.119577 4.766331 26 C 9.090086 9.062555 2.502876 10.451002 10.430046 27 C 8.091648 7.500097 2.474411 9.379024 8.864351 28 C 10.282308 10.051873 3.768529 11.633165 11.429283 29 C 9.407494 8.662769 3.750552 10.676314 10.014017 30 C 10.429309 9.877540 4.258803 11.740243 11.245332 31 C 11.772171 11.092152 5.685480 13.067055 12.447773 32 H 2.762477 3.830729 4.305398 3.980669 4.796940 33 H 4.117804 4.453466 3.630855 5.440121 5.704022 34 H 2.948164 4.200788 4.651008 4.234489 5.202746 35 H 4.557929 3.782468 4.044916 5.573184 4.940640 36 H 3.381481 2.936556 5.318354 4.156428 3.786625 37 H 4.560221 4.568663 4.300814 5.513714 5.517131 38 H 3.949352 2.842646 4.895403 4.994829 4.151205 39 H 3.343285 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353139 4.695432 7.065729 4.017377 5.210505 43 H 7.544024 8.250233 2.210283 8.889656 9.512396 44 H 5.393262 4.648682 8.085244 5.858489 5.160903 45 H 9.206356 9.448698 2.733146 10.574250 10.794320 46 H 7.337994 6.552423 2.660210 8.576755 7.901028 47 H 11.206779 11.074441 4.640932 12.568377 12.452177 48 H 9.750029 8.750453 4.615133 10.960429 10.063450 21 22 23 24 25 21 C 0.000000 22 C 6.794308 0.000000 23 C 4.761450 8.801000 0.000000 24 C 7.896169 2.531851 9.738070 0.000000 25 C 2.087129 7.657144 5.202365 8.122366 0.000000 26 C 8.912071 3.017939 11.033325 1.399094 9.211246 27 C 8.140899 3.764917 9.692004 1.398718 8.031290 28 C 9.995298 4.397662 12.129705 2.417545 10.092015 29 C 9.311862 4.943818 10.918168 2.418289 9.023341 30 C 10.180742 5.202235 12.081979 2.792496 10.010053 31 C 11.435972 6.605465 13.346879 4.219193 11.123312 32 H 4.767359 4.221350 4.829376 5.677517 5.908335 33 H 3.238354 3.780932 6.088337 4.661789 3.880025 34 H 2.642350 4.406202 5.187508 5.937286 4.126708 35 H 6.316046 4.846361 5.701775 4.825971 6.494114 36 H 5.972488 5.788607 4.296796 6.344102 6.424783 37 H 6.863830 4.692757 5.909630 5.329512 7.510075 38 H 3.744429 5.590375 5.040452 5.599346 3.221507 39 H 4.668127 7.182934 3.363000 7.318856 4.213464 40 H 4.589896 8.502865 2.156405 9.959575 5.817654 41 H 5.635223 9.353977 2.137014 9.740740 5.274191 42 H 1.077115 6.822282 4.895843 8.238260 3.143541 43 H 7.510271 1.076282 9.768357 2.937915 8.440978 44 H 3.128000 8.504372 5.727434 8.732384 1.077059 45 H 9.000842 2.719398 11.276781 2.156604 9.518263 46 H 7.564333 4.027191 8.791855 2.139454 7.352736 47 H 10.826429 5.055566 13.115521 3.397027 10.980880 48 H 9.685444 5.882179 11.069320 3.398071 9.184505 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492606 8.367418 33 H 5.702876 5.015418 6.812568 6.246637 7.051484 34 H 6.926147 6.455689 8.163751 7.767692 8.539664 35 H 6.178013 4.575544 7.103492 5.757198 6.927185 36 H 7.653858 6.268812 8.694705 7.498286 8.630449 37 H 6.516972 5.459088 7.590365 6.699681 7.673566 38 H 6.893181 5.304327 7.759160 6.382669 7.540146 39 H 8.694832 6.926184 9.576345 7.996828 9.269783 40 H 11.122596 10.212810 12.353149 11.537398 12.547650 41 H 11.112822 9.388583 12.037274 10.458523 11.743514 42 H 9.189183 8.637036 10.351300 9.863091 10.662418 43 H 2.908374 4.307733 4.241361 5.305490 5.281464 44 H 9.824073 8.501841 10.603505 9.386205 10.405840 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369727 3.318821 0.000000 34 H 9.909638 2.561360 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686478 0.000000 36 H 9.899625 2.502526 4.719790 4.512960 1.770743 37 H 8.970899 2.478218 4.894753 4.821676 1.768294 38 H 8.712969 4.021778 2.544817 3.482210 3.454302 39 H 10.416262 4.278373 4.487962 4.651815 3.448691 40 H 13.900902 4.516143 6.118427 4.701627 6.456235 41 H 12.881466 5.765940 6.551651 6.204200 5.486974 42 H 11.963633 4.685910 3.630387 2.540571 6.708072 43 H 6.614388 5.154726 4.596229 5.166100 5.904494 44 H 11.431834 6.842610 4.767202 5.174685 7.102907 45 H 4.570296 6.834546 5.859247 6.894263 6.664291 46 H 4.584629 5.546049 4.577449 5.998487 3.685801 47 H 2.667699 8.937585 7.673816 8.976742 8.130964 48 H 2.667345 8.015182 6.766015 8.330079 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935273 4.792656 0.000000 39 H 3.061478 4.608892 2.381232 0.000000 40 H 4.977968 6.181909 5.966547 4.938703 0.000000 41 H 4.436515 6.201554 4.705969 2.493339 4.286114 42 H 6.206973 6.988944 4.556930 5.337561 4.233702 43 H 6.830311 5.665793 6.565455 8.234396 9.341088 44 H 7.102100 8.264601 3.738402 4.569293 6.585292 45 H 7.989362 6.769368 7.382106 9.192574 11.158795 46 H 5.410896 4.803514 4.448899 5.924385 9.460396 47 H 9.689941 8.521287 8.766964 10.624889 13.251733 48 H 7.718229 7.075982 6.507978 7.980957 11.877209 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392855 7.468780 0.000000 44 H 5.468514 4.156261 9.291882 0.000000 45 H 11.550459 9.158666 2.244494 10.208209 0.000000 46 H 8.378172 8.119684 4.776437 7.795917 4.282052 47 H 13.082084 11.137602 4.688980 11.499960 2.448326 48 H 10.401950 10.321719 6.323695 9.439325 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199003709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800840407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000546 -0.000003315 -0.000001915 2 9 0.000000389 -0.000003347 -0.000000875 3 9 0.000000102 0.000000004 -0.000000530 4 8 -0.000000260 0.000001364 0.000000603 5 7 -0.000000592 -0.000001734 0.000003071 6 7 0.000000348 0.000000129 -0.000001220 7 7 -0.000000835 -0.000000336 0.000003748 8 7 -0.000000936 -0.000002364 0.000004975 9 7 -0.000000378 0.000004850 0.000000361 10 6 0.000000039 -0.000000294 0.000000029 11 6 0.000000434 -0.000000651 -0.000001812 12 6 -0.000000134 -0.000001831 0.000001338 13 6 0.000000045 -0.000000213 -0.000000159 14 6 0.000000607 0.000001026 -0.000003122 15 6 0.000000618 -0.000000937 -0.000001847 16 6 0.000000295 -0.000001725 -0.000000445 17 6 -0.000000088 0.000001416 0.000000177 18 6 0.000000233 -0.000000651 -0.000001612 19 6 0.000000253 -0.000001717 -0.000000676 20 6 -0.000000087 0.000001512 -0.000000020 21 6 -0.000000610 -0.000002749 0.000003596 22 6 0.000000556 -0.000002437 -0.000001674 23 6 0.000000055 -0.000000075 -0.000000378 24 6 0.000000126 0.000000483 -0.000000973 25 6 -0.000001140 -0.000000347 0.000005475 26 6 0.000000200 -0.000000180 -0.000001027 27 6 -0.000000028 0.000002318 -0.000000570 28 6 0.000000098 0.000000946 -0.000000703 29 6 -0.000000162 0.000003449 -0.000000183 30 6 -0.000000072 0.000002794 -0.000000370 31 6 -0.000000366 0.000003846 0.000000118 32 1 0.000000651 -0.000001826 -0.000002376 33 1 -0.000000217 -0.000001639 0.000001656 34 1 0.000000028 -0.000003163 0.000000775 35 1 0.000000400 0.000002192 -0.000002567 36 1 0.000000593 0.000001328 -0.000003193 37 1 0.000000911 0.000000720 -0.000004419 38 1 -0.000000527 0.000001444 0.000001912 39 1 -0.000000264 0.000002610 0.000000457 40 1 0.000000413 -0.000002930 -0.000001011 41 1 -0.000000243 0.000002759 0.000000237 42 1 -0.000000382 -0.000004192 0.000003068 43 1 0.000000619 -0.000003413 -0.000001634 44 1 -0.000001366 0.000000403 0.000006209 45 1 0.000000406 -0.000001600 -0.000001336 46 1 -0.000000063 0.000002845 -0.000000534 47 1 0.000000133 0.000000381 -0.000000702 48 1 -0.000000348 0.000004849 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000042 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= -3.96D-11 DEPred=-7.24D-12 R= 5.46D+00 Trust test= 5.46D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00092 0.00224 0.00329 0.00392 0.00622 Eigenvalues --- 0.00837 0.00999 0.01291 0.01414 0.01608 Eigenvalues --- 0.01746 0.01863 0.01926 0.02115 0.02121 Eigenvalues --- 0.02180 0.02186 0.02203 0.02226 0.02230 Eigenvalues --- 0.02233 0.02243 0.02256 0.02267 0.02284 Eigenvalues --- 0.02297 0.02316 0.02320 0.02332 0.02457 Eigenvalues --- 0.02531 0.02560 0.02583 0.03270 0.04054 Eigenvalues --- 0.04812 0.04961 0.05182 0.05335 0.05572 Eigenvalues --- 0.05673 0.05750 0.05986 0.06433 0.06478 Eigenvalues --- 0.07529 0.08269 0.08634 0.09356 0.12716 Eigenvalues --- 0.14814 0.15476 0.15618 0.15977 0.15994 Eigenvalues --- 0.16001 0.16002 0.16002 0.16004 0.16015 Eigenvalues --- 0.16020 0.16046 0.16072 0.16536 0.17189 Eigenvalues --- 0.18042 0.19562 0.20330 0.21966 0.22171 Eigenvalues --- 0.22749 0.22892 0.23072 0.23946 0.24051 Eigenvalues --- 0.24358 0.24480 0.24738 0.24978 0.25074 Eigenvalues --- 0.25217 0.25867 0.26304 0.26900 0.27618 Eigenvalues --- 0.28579 0.29450 0.29618 0.30470 0.31436 Eigenvalues --- 0.32630 0.33402 0.34438 0.34793 0.34966 Eigenvalues --- 0.34992 0.35036 0.35261 0.35460 0.35878 Eigenvalues --- 0.35933 0.35947 0.35980 0.36017 0.36061 Eigenvalues --- 0.36148 0.36308 0.36477 0.36533 0.36743 Eigenvalues --- 0.37767 0.41633 0.42356 0.42499 0.42957 Eigenvalues --- 0.43574 0.44889 0.45719 0.46362 0.46851 Eigenvalues --- 0.47042 0.47423 0.47935 0.48142 0.48398 Eigenvalues --- 0.48564 0.49715 0.49950 0.51643 0.52484 Eigenvalues --- 0.53450 0.53711 0.55860 0.57459 0.61521 Eigenvalues --- 0.65943 0.66813 1.28575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.14327737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43213 0.56787 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 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-0.00259 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 0.00000 -0.00000 -3.13385 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13453 -0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.689371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746641 -1.564522 2.599865 2 9 0 -3.557533 -0.954956 1.730059 3 9 0 -6.923264 -0.957183 -1.512534 4 8 0 -0.782774 0.322838 -1.210363 5 7 0 -2.190321 1.985958 0.815402 6 7 0 1.565143 -1.041402 0.233808 7 7 0 -1.982455 2.729218 -0.292480 8 7 0 -3.806109 3.454692 0.810796 9 7 0 8.666792 0.761339 -1.745583 10 6 0 -1.503946 -0.181637 -0.113370 11 6 0 -0.863042 -1.543058 0.272781 12 6 0 -1.380811 0.814004 1.059574 13 6 0 -2.968584 -0.394122 -0.487052 14 6 0 -0.774470 -2.470796 -0.935600 15 6 0 0.493392 -1.361045 0.887116 16 6 0 -3.929602 -0.772993 0.443068 17 6 0 -3.407195 -0.213522 -1.795960 18 6 0 2.658295 -0.932632 1.062062 19 6 0 -5.260551 -0.968908 0.133969 20 6 0 -4.733946 -0.399617 -2.159422 21 6 0 -3.286129 2.421697 1.449373 22 6 0 2.398962 -1.179819 2.382911 23 6 0 -5.637156 -0.774515 -1.182783 24 6 0 3.955674 -0.572922 0.480651 25 6 0 -2.976480 3.597021 -0.247340 26 6 0 5.120987 -0.529132 1.253692 27 6 0 4.036752 -0.264963 -0.881333 28 6 0 6.333011 -0.185638 0.687537 29 6 0 5.244082 0.079154 -1.459175 30 6 0 6.400919 0.121001 -0.675758 31 6 0 7.650903 0.474431 -1.265753 32 1 0 -1.516423 -1.984711 1.025811 33 1 0 -0.338459 1.115731 1.145008 34 1 0 -1.705080 0.377101 1.998850 35 1 0 -0.101382 -2.047767 -1.676916 36 1 0 -1.756108 -2.607134 -1.386194 37 1 0 -0.393844 -3.444481 -0.632638 38 1 0 -1.026619 1.258997 -1.300806 39 1 0 -2.679416 0.074221 -2.539685 40 1 0 -5.971775 -1.258461 0.891804 41 1 0 -5.066925 -0.258642 -3.176659 42 1 0 -3.653602 1.968085 2.354567 43 1 0 3.073669 -1.158507 3.221181 44 1 0 -3.098457 4.356334 -1.001411 45 1 0 5.086171 -0.769684 2.306632 46 1 0 3.136905 -0.298921 -1.476848 47 1 0 7.227924 -0.155476 1.291770 48 1 0 5.297834 0.316162 -2.511843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433289 0.000000 3 F 8.723998 4.673602 0.000000 4 O 4.518747 4.240062 6.279760 0.000000 5 N 4.941251 3.369694 6.040043 2.975043 0.000000 6 N 2.557699 5.337420 8.666595 3.075629 4.858669 7 N 5.852335 4.488281 6.284081 2.841198 1.350203 8 N 7.008624 4.511300 5.880405 4.799390 2.183568 9 N 9.328522 12.824191 15.686219 9.474863 11.222087 10 C 3.786708 2.865915 5.650499 1.406407 2.456052 11 C 2.829640 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883902 6.361732 2.398230 1.445131 13 C 4.970090 2.361563 4.124093 2.411426 2.822563 14 C 3.954064 4.141129 6.358581 2.807126 4.993326 15 C 1.743286 4.157578 7.805653 2.977160 4.290675 16 C 5.210138 1.351995 3.580547 3.719840 3.282612 17 C 6.197001 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251658 9.921463 4.310577 5.664635 19 C 6.520871 2.334088 2.340026 4.850395 4.315310 20 C 7.351507 4.101269 2.349992 4.127277 4.583730 21 C 5.785914 3.399151 5.780872 4.212623 1.338873 22 C 1.710330 5.996383 10.105838 5.029218 5.791437 23 C 7.462266 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625959 11.066695 5.110264 6.665821 25 C 6.972068 4.996821 6.157808 4.057097 2.083985 26 C 4.692453 8.702009 12.365243 6.453822 7.744224 27 C 4.963105 8.060311 10.999979 4.866374 6.835349 28 C 6.063485 9.975047 13.459734 7.382071 8.796555 29 C 6.277296 9.418546 12.211517 6.036909 8.004995 30 C 6.748448 10.301282 13.393900 7.206385 8.916896 31 C 8.171240 11.689614 14.646392 8.435221 10.171805 32 H 2.788487 2.392173 6.060771 3.295982 4.032942 33 H 3.236944 3.872011 7.397241 2.524652 2.072517 34 H 3.184659 2.297434 6.429586 3.339557 2.055341 35 H 4.386744 4.974605 6.910462 2.510325 5.181337 36 H 4.820732 3.960538 5.425662 3.092415 5.111953 37 H 3.909479 4.667869 7.042315 3.831152 5.900324 38 H 5.131466 4.526948 6.302913 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329411 3.892372 40 H 6.938895 2.573587 2.603255 5.817675 4.983120 41 H 8.298862 5.180636 2.589067 4.749568 5.408293 42 H 5.648152 2.990553 5.848277 4.863869 2.123803 43 H 2.442528 6.799833 11.062878 6.058475 6.586731 44 H 7.925308 5.990115 6.566876 4.655657 3.121571 45 H 4.421455 8.664893 12.603480 6.928735 7.922415 46 H 4.892309 7.451854 10.081745 3.977622 6.233331 47 H 6.760439 10.823924 14.448633 8.405994 9.670367 48 H 7.097878 9.900858 12.327825 6.218334 8.362490 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028379 2.251498 0.000000 9 N 7.589550 10.926597 13.013933 0.000000 10 C 3.206094 2.955355 4.401922 10.343947 0.000000 11 C 2.479770 4.452521 5.824826 10.010083 1.553492 12 C 3.578137 2.420345 3.594050 10.431970 1.543457 13 C 4.636086 3.281091 4.147194 11.760143 1.526418 14 C 2.980684 5.377079 6.881289 10.012002 2.539380 15 C 1.295235 4.924583 6.456226 8.845342 2.526131 16 C 5.505275 4.074051 4.245444 12.876859 2.557954 17 C 5.434104 3.598617 4.517754 12.113383 2.540567 18 C 1.375796 6.064692 7.816665 6.845031 4.389748 19 C 6.826810 4.960232 4.705500 14.159709 3.846174 20 C 6.768896 4.565718 4.953663 13.457297 3.829718 21 C 6.083214 2.197313 1.321075 12.483462 3.520750 22 C 2.309340 6.452527 7.902729 7.752306 4.739248 23 C 7.345140 5.140585 5.021283 14.397170 4.310287 24 C 2.448477 6.838365 8.750768 5.378755 5.505762 25 C 6.509440 1.320305 1.352107 12.076903 4.057654 26 C 3.734516 7.966579 9.785706 4.820134 6.773430 27 C 2.820505 6.748535 8.843619 4.820528 5.594287 28 C 4.865261 8.865879 10.773530 3.501909 7.877777 29 C 4.201955 7.785040 9.922347 3.501764 6.885861 30 C 5.056008 8.788098 10.840054 2.586259 7.930623 31 C 6.448481 9.941475 12.019032 1.159561 9.250388 32 H 3.318606 4.916930 5.905591 10.905011 2.132831 33 H 3.017815 2.715223 4.196073 9.464441 2.150590 34 H 3.977673 3.295388 3.911184 11.033773 2.194109 35 H 2.727809 5.317394 7.084544 9.207424 2.809681 36 H 4.013307 5.451981 6.765723 10.959590 2.750765 37 H 3.219185 6.383882 7.831069 10.051005 3.485416 38 H 3.790001 2.022842 4.123773 9.716362 1.926986 39 H 5.191643 3.547490 4.891088 11.394698 2.708172 40 H 7.568699 5.763573 5.187531 15.010764 4.704404 41 H 7.498555 5.172982 5.592701 13.845697 4.699414 42 H 6.386699 3.221632 2.148601 13.040689 3.915742 43 H 3.348696 7.281801 8.626871 7.722537 5.747006 44 H 7.239509 2.096557 2.144254 12.324726 4.891243 45 H 4.094882 8.304406 9.957685 5.620082 7.044987 46 H 2.438863 6.064668 8.217564 5.637022 4.838422 47 H 5.828484 9.780715 11.619575 3.483735 8.844244 48 H 4.828515 7.984424 10.186858 3.483564 7.229432 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054163 0.000000 15 C 1.500150 2.876320 3.848189 2.482200 0.000000 16 C 3.166352 3.065123 1.390044 3.839026 4.483956 17 C 3.538370 3.649125 1.392204 3.573059 4.871374 18 C 3.659972 4.400582 5.861017 4.259164 2.213808 19 C 4.437004 4.368971 2.443187 4.850214 5.816259 20 C 4.712426 4.803991 2.431738 4.633030 6.126239 21 C 4.793224 2.523263 3.432115 5.994416 5.376807 22 C 3.901956 4.473615 6.137146 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155986 6.497086 24 C 4.919796 5.544076 6.993838 5.289797 3.574038 25 C 5.581896 3.464011 3.998343 6.491607 6.157063 26 C 6.148076 6.641918 8.275844 6.581753 4.716047 27 C 5.193600 5.855021 7.017612 5.293062 4.109040 28 C 7.334698 7.787217 9.377783 7.640210 5.960081 29 C 6.551962 7.125538 8.283531 6.557388 5.490748 30 C 7.512253 8.002934 9.385551 7.633554 6.287918 31 C 8.883952 9.332433 10.683364 8.931421 7.696349 32 H 1.090422 2.802202 2.632016 2.152651 2.108922 33 H 2.846951 1.088502 3.443957 4.169199 2.625435 34 H 2.715760 1.085484 2.893257 4.193751 3.015026 35 H 2.153178 4.161135 3.517267 1.086992 2.720221 36 H 2.163798 4.222182 2.678802 1.088685 3.432336 37 H 2.157624 4.687471 3.994393 1.088450 2.727187 38 H 3.217832 2.427934 2.676981 3.756104 3.736584 39 H 3.718167 3.897219 2.125150 3.560761 4.885659 40 H 5.153963 5.039862 3.415769 5.641023 6.465982 41 H 5.587575 5.716964 3.413997 5.323640 6.974718 42 H 4.944611 2.859107 3.758200 6.230431 5.516709 43 H 4.933421 5.329704 7.130506 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334650 6.773852 8.533744 6.910352 4.843382 46 H 4.539675 5.299225 6.185932 4.506533 3.701971 47 H 8.272089 8.666263 10.353257 8.623236 6.853543 48 H 7.011934 7.589938 8.540371 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618838 6.743558 0.000000 19 C 1.380345 2.780317 7.973130 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410682 4.182250 6.836498 4.138216 4.804101 22 C 6.631683 7.218597 1.368574 7.985635 8.492342 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887903 7.715177 1.466500 9.231241 9.083474 25 C 4.525719 4.135695 7.347311 5.119579 4.766326 26 C 9.090090 9.062553 2.502876 10.451006 10.430044 27 C 8.091658 7.500102 2.474411 9.379031 8.864354 28 C 10.282314 10.051873 3.768529 11.633170 11.429283 29 C 9.407505 8.662775 3.750552 10.676322 10.014020 30 C 10.429318 9.877543 4.258803 11.740250 11.245333 31 C 11.772180 11.092156 5.685480 13.067062 12.447774 32 H 2.762478 3.830734 4.305398 3.980671 4.796946 33 H 4.117804 4.453464 3.630868 5.440121 5.704020 34 H 2.948164 4.200786 4.651023 4.234489 5.202744 35 H 4.557922 3.782463 4.044915 5.573175 4.940633 36 H 3.381472 2.936559 5.318352 4.156418 3.786625 37 H 4.560217 4.568665 4.300808 5.513709 5.517132 38 H 3.949353 2.842645 4.895404 4.994830 4.151204 39 H 3.343285 1.079623 6.517476 3.859897 2.142479 40 H 2.146512 3.859150 8.637896 1.078885 3.402913 41 H 3.828901 2.159415 8.837423 3.391493 1.079592 42 H 3.353135 4.695422 7.065746 4.017370 5.210495 43 H 7.544027 8.250230 2.210283 8.889661 9.512395 44 H 5.393266 4.648678 8.085251 5.858493 5.160899 45 H 9.206358 9.448695 2.733146 10.574252 10.794317 46 H 7.338006 6.552432 2.660211 8.576764 7.901033 47 H 11.206784 11.074439 4.640932 12.568380 12.452175 48 H 9.750042 8.750461 4.615133 10.960439 10.063455 21 22 23 24 25 21 C 0.000000 22 C 6.794311 0.000000 23 C 4.761444 8.801002 0.000000 24 C 7.896193 2.531851 9.738072 0.000000 25 C 2.087129 7.657140 5.202363 8.122386 0.000000 26 C 8.912086 3.017938 11.033326 1.399094 9.211254 27 C 8.140940 3.764918 9.692008 1.398718 8.031332 28 C 9.995321 4.397662 12.129707 2.417545 10.092033 29 C 9.311909 4.943819 10.918172 2.418290 9.023390 30 C 10.180780 5.202235 12.081982 2.792497 10.010089 31 C 11.436014 6.605466 13.346883 4.219194 11.123354 32 H 4.767357 4.221351 4.829380 5.677516 5.908335 33 H 3.238355 3.780929 6.088336 4.661812 3.880024 34 H 2.642350 4.406207 5.187507 5.937306 4.126708 35 H 6.316043 4.846364 5.701766 4.825968 6.494113 36 H 5.972482 5.788608 4.296790 6.344098 6.424784 37 H 6.863827 4.692760 5.909628 5.329500 7.510075 38 H 3.744428 5.590367 5.040452 5.599353 3.221507 39 H 4.668118 7.182930 3.363000 7.318855 4.213456 40 H 4.589895 8.502871 2.156405 9.959581 5.817658 41 H 5.635213 9.353975 2.137014 9.740738 5.274184 42 H 1.077115 6.822289 4.895833 8.238286 3.143541 43 H 7.510273 1.076282 9.768359 2.937915 8.440971 44 H 3.128000 8.504366 5.727434 8.732402 1.077059 45 H 9.000844 2.719397 11.276781 2.156605 9.518257 46 H 7.564383 4.027192 8.791860 2.139454 7.352791 47 H 10.826447 5.055565 13.115522 3.397027 10.980890 48 H 9.685501 5.882179 11.069326 3.398071 9.184567 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798959 6.118209 8.060069 7.492604 8.367417 33 H 5.702888 5.015460 6.812588 6.246680 7.051517 34 H 6.926162 6.455721 8.163770 7.767725 8.539692 35 H 6.178014 4.575532 7.103490 5.757185 6.927177 36 H 7.653857 6.268802 8.694703 7.498275 8.630442 37 H 6.516968 5.459063 7.590356 6.699655 7.673548 38 H 6.893180 5.304351 7.759165 6.382695 7.540162 39 H 8.694828 6.926188 9.576342 7.996833 9.269784 40 H 11.122601 10.212818 12.353155 11.537407 12.547658 41 H 11.112819 9.388584 12.037271 10.458524 11.743513 42 H 9.189202 8.637077 10.351327 9.863137 10.662457 43 H 2.908374 4.307734 4.241360 5.305491 5.281465 44 H 9.824079 8.501883 10.603521 9.386254 10.405876 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764144 0.000000 33 H 8.369763 3.318818 0.000000 34 H 9.909668 2.561357 1.772647 0.000000 35 H 8.162626 3.051402 4.245843 4.686479 0.000000 36 H 9.899616 2.502525 4.719793 4.512957 1.770743 37 H 8.970879 2.478218 4.894756 4.821676 1.768294 38 H 8.712988 4.021778 2.544817 3.482209 3.454303 39 H 10.416264 4.278378 4.487960 4.651813 3.448690 40 H 13.900911 4.516144 6.118427 4.701627 6.456225 41 H 12.881464 5.765947 6.551649 6.204197 5.486968 42 H 11.963677 4.685907 3.630388 2.540571 6.708069 43 H 6.614388 5.154727 4.596224 5.166104 5.904497 44 H 11.431877 6.842610 4.767202 5.174685 7.102906 45 H 4.570296 6.834547 5.859246 6.894268 6.664297 46 H 4.584629 5.546048 4.577501 5.998525 3.685781 47 H 2.667699 8.937585 7.673829 8.976757 8.130964 48 H 2.667345 8.015180 6.766067 8.330118 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935279 4.792657 0.000000 39 H 3.061487 4.608897 2.381229 0.000000 40 H 4.977956 6.181903 5.966548 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206964 6.988940 4.556929 5.337552 4.233698 43 H 6.830313 5.665797 6.565445 8.234390 9.341095 44 H 7.102102 8.264602 3.738401 4.569285 6.585297 45 H 7.989366 6.769373 7.382097 9.192567 11.158799 46 H 5.410881 4.803480 4.448936 5.924394 9.460405 47 H 9.689940 8.521282 8.766964 10.624885 13.251739 48 H 7.718214 7.075948 6.508014 7.980966 11.877219 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392853 7.468787 0.000000 44 H 5.468507 4.156261 9.291873 0.000000 45 H 11.550454 9.158673 2.244492 10.208200 0.000000 46 H 8.378174 8.119731 4.776438 7.795972 4.282052 47 H 13.082080 11.137623 4.688979 11.499968 2.448326 48 H 10.401952 10.321773 6.323696 9.439391 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194136945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795973617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1471 396. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003265 -0.000001997 2 9 0.000000402 -0.000003335 -0.000000825 3 9 0.000000134 0.000000005 -0.000000510 4 8 -0.000000203 0.000001372 0.000000629 5 7 -0.000000449 -0.000001802 0.000002906 6 7 0.000000372 0.000000187 -0.000001373 7 7 -0.000000807 -0.000000151 0.000003963 8 7 -0.000000816 -0.000002054 0.000005049 9 7 -0.000000395 0.000004849 0.000000366 10 6 0.000000050 -0.000000301 -0.000000003 11 6 0.000000421 -0.000000603 -0.000001841 12 6 -0.000000194 -0.000001788 0.000001346 13 6 0.000000033 -0.000000218 -0.000000116 14 6 0.000000606 0.000000991 -0.000003107 15 6 0.000000474 -0.000001062 -0.000001727 16 6 0.000000186 -0.000001767 -0.000000500 17 6 -0.000000159 0.000001393 0.000000111 18 6 0.000000283 -0.000000649 -0.000001379 19 6 0.000000293 -0.000001693 -0.000000682 20 6 -0.000000118 0.000001489 0.000000039 21 6 -0.000000661 -0.000002881 0.000003678 22 6 0.000000572 -0.000002495 -0.000001700 23 6 0.000000083 -0.000000048 -0.000000443 24 6 0.000000173 0.000000496 -0.000000965 25 6 -0.000001283 -0.000000613 0.000005195 26 6 0.000000215 -0.000000201 -0.000001029 27 6 -0.000000049 0.000002330 -0.000000579 28 6 0.000000075 0.000000904 -0.000000619 29 6 -0.000000242 0.000003452 -0.000000250 30 6 -0.000000112 0.000002754 -0.000000284 31 6 -0.000000236 0.000003912 0.000000060 32 1 0.000000627 -0.000001812 -0.000002376 33 1 -0.000000246 -0.000001624 0.000001650 34 1 0.000000037 -0.000003190 0.000000804 35 1 0.000000425 0.000002208 -0.000002595 36 1 0.000000601 0.000001337 -0.000003182 37 1 0.000000913 0.000000728 -0.000004419 38 1 -0.000000511 0.000001425 0.000001913 39 1 -0.000000274 0.000002589 0.000000470 40 1 0.000000410 -0.000002920 -0.000001009 41 1 -0.000000233 0.000002753 0.000000245 42 1 -0.000000390 -0.000004215 0.000003110 43 1 0.000000594 -0.000003413 -0.000001694 44 1 -0.000001364 0.000000404 0.000006228 45 1 0.000000401 -0.000001599 -0.000001361 46 1 -0.000000062 0.000002864 -0.000000543 47 1 0.000000140 0.000000377 -0.000000716 48 1 -0.000000344 0.000004880 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000029 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= -2.73D-11 DEPred=-8.69D-12 R= 3.14D+00 Trust test= 3.14D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00093 0.00253 0.00363 0.00386 0.00630 Eigenvalues --- 0.00836 0.01002 0.01303 0.01403 0.01607 Eigenvalues --- 0.01738 0.01865 0.01934 0.02116 0.02121 Eigenvalues --- 0.02180 0.02187 0.02200 0.02223 0.02230 Eigenvalues --- 0.02234 0.02243 0.02256 0.02267 0.02284 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02468 Eigenvalues --- 0.02531 0.02554 0.02584 0.03267 0.04037 Eigenvalues --- 0.04813 0.04958 0.05182 0.05346 0.05573 Eigenvalues --- 0.05674 0.05750 0.05995 0.06408 0.06472 Eigenvalues --- 0.07541 0.08232 0.08622 0.09332 0.12693 Eigenvalues --- 0.14816 0.15438 0.15603 0.15980 0.15991 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16015 Eigenvalues --- 0.16033 0.16049 0.16072 0.16552 0.17165 Eigenvalues --- 0.17960 0.19544 0.20257 0.21954 0.22194 Eigenvalues --- 0.22671 0.22854 0.23098 0.23941 0.24063 Eigenvalues --- 0.24359 0.24489 0.24737 0.24979 0.25075 Eigenvalues --- 0.25217 0.25867 0.26415 0.26896 0.27517 Eigenvalues --- 0.28549 0.29421 0.29591 0.30375 0.31319 Eigenvalues --- 0.32605 0.33357 0.34395 0.34838 0.34967 Eigenvalues --- 0.34995 0.35041 0.35250 0.35478 0.35901 Eigenvalues --- 0.35934 0.35944 0.35976 0.36020 0.36062 Eigenvalues --- 0.36151 0.36294 0.36491 0.36531 0.36757 Eigenvalues --- 0.37658 0.41659 0.42295 0.42444 0.42953 Eigenvalues --- 0.43565 0.44851 0.45509 0.46349 0.46976 Eigenvalues --- 0.47075 0.47415 0.48033 0.48146 0.48405 Eigenvalues --- 0.48556 0.49821 0.49887 0.51601 0.52359 Eigenvalues --- 0.53469 0.53682 0.55792 0.57446 0.61335 Eigenvalues --- 0.65917 0.66836 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.88186054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.32832913D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17921 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07494 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -2.88941 0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31001 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01148 0.00000 0.00000 0.00001 0.00001 -1.01147 D11 1.06427 0.00000 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0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.354958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564565 2.599850 2 9 0 -3.557524 -0.954939 1.730066 3 9 0 -6.923280 -0.957161 -1.512501 4 8 0 -0.782777 0.322818 -1.210384 5 7 0 -2.190296 1.985954 0.815390 6 7 0 1.565138 -1.041410 0.233802 7 7 0 -1.982441 2.729205 -0.292501 8 7 0 -3.806066 3.454707 0.810803 9 7 0 8.666781 0.761394 -1.745554 10 6 0 -1.503945 -0.181648 -0.113383 11 6 0 -0.863047 -1.543072 0.272767 12 6 0 -1.380792 0.813995 1.059557 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774479 -2.470811 -0.935614 15 6 0 0.493387 -1.361066 0.887105 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407206 -0.213531 -1.795959 18 6 0 2.658288 -0.932648 1.062058 19 6 0 -5.260555 -0.968887 0.133989 20 6 0 -4.733961 -0.399619 -2.159411 21 6 0 -3.286088 2.421709 1.449377 22 6 0 2.398955 -1.179854 2.382903 23 6 0 -5.637168 -0.774501 -1.182762 24 6 0 3.955666 -0.572923 0.480654 25 6 0 -2.976455 3.597020 -0.247349 26 6 0 5.120973 -0.529110 1.253703 27 6 0 4.036750 -0.264973 -0.881332 28 6 0 6.332996 -0.185603 0.687555 29 6 0 5.244079 0.079158 -1.459167 30 6 0 6.400910 0.121027 -0.675742 31 6 0 7.650893 0.474473 -1.265730 32 1 0 -1.516430 -1.984723 1.025797 33 1 0 -0.338437 1.115715 1.144980 34 1 0 -1.705056 0.377096 1.998837 35 1 0 -0.101385 -2.047786 -1.676928 36 1 0 -1.756116 -2.607142 -1.386211 37 1 0 -0.393861 -3.444499 -0.632651 38 1 0 -1.026619 1.258978 -1.300829 39 1 0 -2.679430 0.074200 -2.539692 40 1 0 -5.971775 -1.258428 0.891831 41 1 0 -5.066947 -0.258649 -3.176646 42 1 0 -3.653551 1.968107 2.354580 43 1 0 3.073662 -1.158553 3.221174 44 1 0 -3.098437 4.356329 -1.001423 45 1 0 5.086152 -0.769653 2.306645 46 1 0 3.136907 -0.298948 -1.476853 47 1 0 7.227904 -0.155423 1.291795 48 1 0 5.297835 0.316159 -2.511837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518761 4.240062 6.279760 0.000000 5 N 4.941260 3.369688 6.040044 2.975044 0.000000 6 N 2.557699 5.337410 8.666597 3.075629 4.858648 7 N 5.852351 4.488271 6.284074 2.841197 1.350203 8 N 7.008629 4.511296 5.880420 4.799396 2.183568 9 N 9.328522 12.824170 15.686227 9.474856 11.222036 10 C 3.786714 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384895 3.809207 12 C 3.543445 2.883898 6.361733 2.398230 1.445130 13 C 4.970089 2.361562 4.124093 2.411427 2.822564 14 C 3.954058 4.141142 6.358592 2.807121 4.993327 15 C 1.743285 4.157572 7.805651 2.977166 4.290670 16 C 5.210131 1.351995 3.580547 3.719840 3.282609 17 C 6.197001 3.606263 3.605012 2.741933 3.624603 18 C 2.533484 6.251643 9.921461 4.310582 5.664614 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583735 21 C 5.785916 3.399149 5.780887 4.212628 1.338873 22 C 1.710330 5.996367 10.105831 5.029229 5.791430 23 C 7.462258 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625942 11.066696 5.110265 6.665790 25 C 6.972081 4.996813 6.157808 4.057100 2.083985 26 C 4.692452 8.701986 12.365239 6.453818 7.744180 27 C 4.963106 8.060300 10.999989 4.866376 6.835323 28 C 6.063484 9.975024 13.459733 7.382066 8.796506 29 C 6.277296 9.418534 12.211528 6.036908 8.004962 30 C 6.748448 10.301263 13.393905 7.206381 8.916852 31 C 8.171240 11.689594 14.646398 8.435215 10.171757 32 H 2.788484 2.392177 6.060764 3.295982 4.032944 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297431 6.429587 3.339557 2.055341 35 H 4.386738 4.974617 6.910481 2.510323 5.181337 36 H 4.820727 3.960558 5.425676 3.092405 5.111955 37 H 3.909469 4.667880 7.042322 3.831150 5.900324 38 H 5.131483 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938882 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180637 2.589067 4.749568 5.408300 42 H 5.648147 2.990557 5.848302 4.863875 2.123803 43 H 2.442528 6.799815 11.062870 6.058489 6.586728 44 H 7.925323 5.990105 6.566871 4.655659 3.121571 45 H 4.421454 8.664866 12.603471 6.928731 7.922368 46 H 4.892310 7.451850 10.081760 3.977628 6.233318 47 H 6.760438 10.823897 14.448628 8.405987 9.670312 48 H 7.097879 9.900849 12.327841 6.218334 8.362462 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028359 2.251498 0.000000 9 N 7.589551 10.926553 13.013870 0.000000 10 C 3.206087 2.955353 4.401927 10.343934 0.000000 11 C 2.479771 4.452519 5.824830 10.010085 1.553492 12 C 3.578114 2.420345 3.594050 10.431929 1.543457 13 C 4.636084 3.281086 4.147205 11.760137 1.526418 14 C 2.980692 5.377075 6.881298 10.012019 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505271 4.074042 4.245449 12.876849 2.557954 17 C 5.434106 3.598616 4.517773 12.113388 2.540567 18 C 1.375796 6.064681 7.816642 6.845031 4.389743 19 C 6.826807 4.960223 4.705507 14.159704 3.846174 20 C 6.768899 4.565715 4.953684 13.457306 3.829719 21 C 6.083191 2.197313 1.321075 12.483401 3.520756 22 C 2.309341 6.452531 7.902718 7.752306 4.739249 23 C 7.345141 5.140579 5.021298 14.397175 4.310287 24 C 2.448478 6.838343 8.750731 5.378755 5.505754 25 C 6.509424 1.320305 1.352107 12.076851 4.057655 26 C 3.734517 7.966546 9.785653 4.820135 6.773418 27 C 2.820504 6.748517 8.843591 4.820528 5.594282 28 C 4.865262 8.865840 10.773469 3.501910 7.877764 29 C 4.201955 7.785015 9.922310 3.501764 6.885854 30 C 5.056009 8.788063 10.840001 2.586259 7.930611 31 C 6.448482 9.941435 12.018973 1.159561 9.250376 32 H 3.318608 4.916929 5.905595 10.905014 2.132830 33 H 3.017786 2.715226 4.196071 9.464390 2.150590 34 H 3.977647 3.295389 3.911183 11.033728 2.194109 35 H 2.727815 5.317392 7.084553 9.207439 2.809683 36 H 4.013313 5.451974 6.765735 10.959605 2.750763 37 H 3.219200 6.383879 7.831076 10.051035 3.485416 38 H 3.789997 2.022842 4.123778 9.716345 1.926985 39 H 5.191647 3.547494 4.891109 11.394708 2.708172 40 H 7.568695 5.763562 5.187533 15.010756 4.704404 41 H 7.498561 5.172982 5.592725 13.845713 4.699414 42 H 6.386674 3.221632 2.148601 13.040622 3.915749 43 H 3.348696 7.281810 8.626861 7.722536 5.747008 44 H 7.239496 2.096557 2.144254 12.324676 4.891243 45 H 4.094884 8.304371 9.957626 5.620082 7.044974 46 H 2.438862 6.064663 8.217554 5.637022 4.838421 47 H 5.828485 9.780671 11.619505 3.483735 8.844229 48 H 4.828515 7.984402 10.186827 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839038 4.483952 17 C 3.538368 3.649128 1.392204 3.573060 4.871375 18 C 3.659972 4.400561 5.861013 4.259170 2.213808 19 C 4.437006 4.368970 2.443186 4.850227 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432126 5.994424 5.376800 22 C 3.901955 4.473608 6.137143 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155996 6.497084 24 C 4.919797 5.544047 6.993834 5.289807 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641881 8.275835 6.581767 4.716047 27 C 5.193601 5.854996 7.017612 5.293070 4.109040 28 C 7.334699 7.787176 9.377774 7.640226 5.960082 29 C 6.551963 7.125509 8.283531 6.557399 5.490748 30 C 7.512255 8.002897 9.385546 7.633568 6.287919 31 C 8.883954 9.332394 10.683359 8.931437 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846949 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893258 4.193752 3.015015 35 H 2.153178 4.161132 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217832 2.427935 2.676979 3.756100 3.736590 39 H 3.718163 3.897223 2.125150 3.560757 4.885661 40 H 5.153966 5.039860 3.415769 5.641039 6.465978 41 H 5.587572 5.716967 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758216 6.230443 5.516699 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436106 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773813 8.533733 6.910367 4.843383 46 H 4.539675 5.299210 6.185938 4.506536 3.701971 47 H 8.272090 8.666219 10.353246 8.623253 6.853544 48 H 7.011935 7.589912 8.540374 6.864741 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182268 6.836471 4.138225 4.804121 22 C 6.631673 7.218599 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715181 1.466500 9.231234 9.083479 25 C 4.525714 4.135703 7.347297 5.119574 4.766333 26 C 9.090076 9.062553 2.502876 10.450994 10.430045 27 C 8.091655 7.500111 2.474411 9.379032 8.864366 28 C 10.282300 10.051873 3.768529 11.633159 11.429285 29 C 9.407501 8.662784 3.750552 10.676323 10.014032 30 C 10.429308 9.877548 4.258803 11.740244 11.245341 31 C 11.772171 11.092161 5.685481 13.067057 12.447783 32 H 2.762476 3.830726 4.305398 3.980667 4.796937 33 H 4.117803 4.453466 3.630844 5.440120 5.704022 34 H 2.948164 4.200789 4.650995 4.234489 5.202747 35 H 4.557936 3.782474 4.044919 5.573192 4.940648 36 H 3.381490 2.936556 5.318356 4.156438 3.786628 37 H 4.560225 4.568664 4.300819 5.513719 5.517133 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353150 4.695445 7.065713 4.017389 5.210520 43 H 7.544016 8.250232 2.210283 8.889648 9.512394 44 H 5.393259 4.648683 8.085240 5.858484 5.160903 45 H 9.206340 9.448691 2.733146 10.574236 10.794313 46 H 7.338009 6.552446 2.660211 8.576771 7.901050 47 H 11.206766 11.074437 4.640932 12.568366 12.452175 48 H 9.750042 8.750474 4.615133 10.960444 10.063472 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761459 8.800996 0.000000 24 C 7.896154 2.531850 9.738072 0.000000 25 C 2.087129 7.657140 5.202363 8.122360 0.000000 26 C 8.912031 3.017937 11.033321 1.399094 9.211214 27 C 8.140910 3.764918 9.692015 1.398718 8.031312 28 C 9.995260 4.397661 12.129704 2.417545 10.091986 29 C 9.311870 4.943819 10.918180 2.418290 9.023361 30 C 10.180727 5.202235 12.081985 2.792497 10.010047 31 C 11.435956 6.605465 13.346886 4.219194 11.123306 32 H 4.767363 4.221349 4.829373 5.677517 5.908335 33 H 3.238352 3.780926 6.088337 4.661775 3.880025 34 H 2.642349 4.406190 5.187509 5.937272 4.126707 35 H 6.316051 4.846362 5.701784 4.825976 6.494117 36 H 5.972496 5.788608 4.296804 6.344106 6.424785 37 H 6.863834 4.692760 5.909634 5.329519 7.510076 38 H 3.744432 5.590379 5.040450 5.599349 3.221509 39 H 4.668137 7.182936 3.363000 7.318863 4.213469 40 H 4.589900 8.502857 2.156405 9.959572 5.817650 41 H 5.635234 9.353977 2.137014 9.740747 5.274193 42 H 1.077115 6.822264 4.895857 8.238241 3.143541 43 H 7.510257 1.076282 9.768352 2.937915 8.440974 44 H 3.128000 8.504370 5.727430 8.732380 1.077059 45 H 9.000783 2.719395 11.276771 2.156605 9.518212 46 H 7.564368 4.027193 8.791873 2.139454 7.352786 47 H 10.826378 5.055564 13.115515 3.397027 10.980835 48 H 9.685468 5.882180 11.069339 3.398071 9.184544 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702844 5.015426 6.812539 6.246641 7.051470 34 H 6.926118 6.455692 8.163724 7.767692 8.539651 35 H 6.178026 4.575539 7.103504 5.757195 6.927191 36 H 7.653869 6.268808 8.694717 7.498284 8.630455 37 H 6.516994 5.459079 7.590386 6.699675 7.673574 38 H 6.893169 5.304348 7.759151 6.382687 7.540150 39 H 8.694832 6.926201 9.576348 7.996846 9.269793 40 H 11.122586 10.212817 12.353140 11.537405 12.547650 41 H 11.112824 9.388599 12.037279 10.458542 11.743527 42 H 9.189140 8.637042 10.351259 9.863093 10.662399 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824043 8.501867 10.603477 9.386229 10.405838 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369714 3.318823 0.000000 34 H 9.909625 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686476 0.000000 36 H 9.899631 2.502526 4.719788 4.512962 1.770743 37 H 8.970908 2.478217 4.894752 4.821675 1.768294 38 H 8.712973 4.021778 2.544818 3.482210 3.454301 39 H 10.416274 4.278369 4.487962 4.651816 3.448695 40 H 13.900903 4.516143 6.118426 4.701626 6.456244 41 H 12.881480 5.765937 6.551651 6.204200 5.486982 42 H 11.963613 4.685916 3.630383 2.540570 6.708079 43 H 6.614388 5.154724 4.596226 5.166089 5.904495 44 H 11.431832 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834549 5.859201 6.894222 6.664309 46 H 4.584629 5.546048 4.577478 5.998506 3.685784 47 H 2.667699 8.937587 7.673777 8.976707 8.130979 48 H 2.667345 8.015181 6.766030 8.330089 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061473 4.608891 2.381231 0.000000 40 H 4.977979 6.181915 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206985 6.988950 4.556934 5.337573 4.233713 43 H 6.830312 5.665794 6.565460 8.234398 9.341078 44 H 7.102099 8.264602 3.738403 4.569296 6.585285 45 H 7.989379 6.769402 7.382085 9.192569 11.158779 46 H 5.410883 4.803487 4.448941 5.924411 9.460410 47 H 9.689956 8.521315 8.766948 10.624889 13.251721 48 H 7.718222 7.075966 6.508008 7.980982 11.877221 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392855 7.468760 0.000000 44 H 5.468514 4.156261 9.291881 0.000000 45 H 11.550455 9.158604 2.244487 10.208159 0.000000 46 H 8.378195 8.119713 4.776440 7.795971 4.282053 47 H 13.082086 11.137546 4.688976 11.499916 2.448326 48 H 10.401975 10.321737 6.323697 9.439371 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199532180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801368935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2796 2466. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000604 -0.000003298 -0.000001892 2 9 0.000000401 -0.000003358 -0.000000880 3 9 0.000000056 -0.000000006 -0.000000559 4 8 -0.000000267 0.000001383 0.000000643 5 7 -0.000000721 -0.000001705 0.000003155 6 7 0.000000246 0.000000038 -0.000001232 7 7 -0.000000772 -0.000000366 0.000003949 8 7 -0.000001087 -0.000002428 0.000005057 9 7 -0.000000480 0.000004797 0.000000407 10 6 -0.000000078 -0.000000245 0.000000056 11 6 0.000000465 -0.000000725 -0.000001833 12 6 -0.000000160 -0.000001802 0.000001286 13 6 0.000000003 -0.000000249 -0.000000118 14 6 0.000000592 0.000001080 -0.000003079 15 6 0.000000563 -0.000000916 -0.000001907 16 6 0.000000357 -0.000001671 -0.000000641 17 6 -0.000000011 0.000001407 0.000000283 18 6 0.000000301 -0.000000639 -0.000001595 19 6 0.000000284 -0.000001730 -0.000000651 20 6 -0.000000076 0.000001529 -0.000000056 21 6 -0.000000440 -0.000002830 0.000003522 22 6 0.000000540 -0.000002417 -0.000001648 23 6 0.000000063 -0.000000106 -0.000000279 24 6 0.000000137 0.000000493 -0.000001004 25 6 -0.000001062 -0.000000297 0.000005300 26 6 0.000000164 -0.000000188 -0.000001032 27 6 -0.000000034 0.000002326 -0.000000500 28 6 0.000000124 0.000000896 -0.000000623 29 6 -0.000000289 0.000003464 -0.000000276 30 6 -0.000000238 0.000002714 -0.000000244 31 6 -0.000000007 0.000003983 -0.000000049 32 1 0.000000657 -0.000001822 -0.000002393 33 1 -0.000000240 -0.000001644 0.000001656 34 1 0.000000053 -0.000003116 0.000000762 35 1 0.000000400 0.000002181 -0.000002571 36 1 0.000000607 0.000001328 -0.000003190 37 1 0.000000913 0.000000713 -0.000004426 38 1 -0.000000510 0.000001430 0.000001879 39 1 -0.000000287 0.000002622 0.000000456 40 1 0.000000414 -0.000002935 -0.000001023 41 1 -0.000000250 0.000002764 0.000000216 42 1 -0.000000370 -0.000004182 0.000003018 43 1 0.000000617 -0.000003424 -0.000001628 44 1 -0.000001383 0.000000449 0.000006190 45 1 0.000000414 -0.000001618 -0.000001331 46 1 -0.000000050 0.000002884 -0.000000535 47 1 0.000000159 0.000000356 -0.000000718 48 1 -0.000000324 0.000004880 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000049 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= 3.05D-11 DEPred=-7.35D-12 R=-4.14D+00 Trust test=-4.14D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00084 0.00238 0.00329 0.00391 0.00622 Eigenvalues --- 0.00843 0.01002 0.01301 0.01421 0.01608 Eigenvalues --- 0.01772 0.01864 0.01926 0.02117 0.02121 Eigenvalues --- 0.02180 0.02187 0.02205 0.02227 0.02230 Eigenvalues --- 0.02233 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02477 Eigenvalues --- 0.02532 0.02551 0.02602 0.03269 0.04050 Eigenvalues --- 0.04815 0.04961 0.05187 0.05377 0.05584 Eigenvalues --- 0.05674 0.05750 0.05995 0.06478 0.06494 Eigenvalues --- 0.07551 0.08251 0.08638 0.09352 0.12759 Eigenvalues --- 0.14874 0.15484 0.15617 0.15977 0.15992 Eigenvalues --- 0.16001 0.16001 0.16002 0.16006 0.16016 Eigenvalues --- 0.16026 0.16049 0.16073 0.16572 0.17194 Eigenvalues --- 0.17999 0.19504 0.20286 0.21964 0.22180 Eigenvalues --- 0.22728 0.22878 0.23100 0.23984 0.24048 Eigenvalues --- 0.24358 0.24460 0.24740 0.24977 0.25075 Eigenvalues --- 0.25216 0.25869 0.26428 0.26920 0.27669 Eigenvalues --- 0.28571 0.29459 0.29639 0.30444 0.31538 Eigenvalues --- 0.32633 0.33420 0.34443 0.34822 0.34968 Eigenvalues --- 0.34994 0.35050 0.35260 0.35471 0.35897 Eigenvalues --- 0.35934 0.35947 0.35979 0.36021 0.36069 Eigenvalues --- 0.36153 0.36322 0.36509 0.36530 0.36776 Eigenvalues --- 0.37764 0.41578 0.42338 0.42487 0.42962 Eigenvalues --- 0.43576 0.44883 0.45660 0.46406 0.46923 Eigenvalues --- 0.47060 0.47408 0.47988 0.48135 0.48400 Eigenvalues --- 0.48605 0.49800 0.49951 0.51620 0.52430 Eigenvalues --- 0.53477 0.53704 0.55874 0.57465 0.61612 Eigenvalues --- 0.65960 0.66820 1.28633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.99200569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.42851035D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61177 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 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 0.000209 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.807771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746646 -1.564498 2.599875 2 9 0 -3.557537 -0.954963 1.730056 3 9 0 -6.923256 -0.957198 -1.512550 4 8 0 -0.782771 0.322846 -1.210352 5 7 0 -2.190334 1.985961 0.815406 6 7 0 1.565146 -1.041398 0.233814 7 7 0 -1.982458 2.729226 -0.292471 8 7 0 -3.806134 3.454682 0.810780 9 7 0 8.666795 0.761316 -1.745599 10 6 0 -1.503947 -0.181631 -0.113361 11 6 0 -0.863039 -1.543050 0.272791 12 6 0 -1.380820 0.814011 1.059582 13 6 0 -2.968582 -0.394121 -0.487051 14 6 0 -0.774467 -2.470790 -0.935588 15 6 0 0.493395 -1.361034 0.887125 16 6 0 -3.929602 -0.772999 0.443064 17 6 0 -3.407188 -0.213519 -1.795959 18 6 0 2.658299 -0.932624 1.062066 19 6 0 -5.260549 -0.968919 0.133960 20 6 0 -4.733937 -0.399619 -2.159427 21 6 0 -3.286155 2.421689 1.449361 22 6 0 2.398966 -1.179800 2.382916 23 6 0 -5.637150 -0.774524 -1.182793 24 6 0 3.955678 -0.572921 0.480651 25 6 0 -2.976489 3.597023 -0.247342 26 6 0 5.120998 -0.529160 1.253683 27 6 0 4.036749 -0.264941 -0.881329 28 6 0 6.333022 -0.185672 0.687523 29 6 0 5.244078 0.079170 -1.459175 30 6 0 6.400923 0.120989 -0.675767 31 6 0 7.650907 0.474412 -1.265766 32 1 0 -1.516418 -1.984704 1.025823 33 1 0 -0.338470 1.115742 1.145020 34 1 0 -1.705092 0.377107 1.998857 35 1 0 -0.101382 -2.047759 -1.676906 36 1 0 -1.756105 -2.607133 -1.386180 37 1 0 -0.393836 -3.444473 -0.632625 38 1 0 -1.026615 1.259006 -1.300793 39 1 0 -2.679407 0.074230 -2.539681 40 1 0 -5.971774 -1.258478 0.891791 41 1 0 -5.066913 -0.258642 -3.176665 42 1 0 -3.653638 1.968070 2.354548 43 1 0 3.073674 -1.158482 3.221187 44 1 0 -3.098461 4.356337 -1.001412 45 1 0 5.086187 -0.769731 2.306618 46 1 0 3.136896 -0.298878 -1.476837 47 1 0 7.227940 -0.155533 1.291750 48 1 0 5.297825 0.316194 -2.511840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433295 0.000000 3 F 8.724003 4.673602 0.000000 4 O 4.518740 4.240061 6.279760 0.000000 5 N 4.941249 3.369698 6.040043 2.975042 0.000000 6 N 2.557699 5.337424 8.666593 3.075629 4.858681 7 N 5.852328 4.488289 6.284091 2.841200 1.350203 8 N 7.008625 4.511300 5.880390 4.799384 2.183568 9 N 9.328523 12.824200 15.686213 9.474864 11.222110 10 C 3.786706 2.865914 5.650499 1.406407 2.456052 11 C 2.829641 3.119261 6.344831 2.384895 3.809208 12 C 3.543433 2.883903 6.361732 2.398229 1.445131 13 C 4.970092 2.361562 4.124093 2.411426 2.822562 14 C 3.954068 4.141120 6.358573 2.807129 4.993325 15 C 1.743286 4.157581 7.805653 2.977157 4.290678 16 C 5.210143 1.351995 3.580547 3.719839 3.282614 17 C 6.197002 3.606262 3.605012 2.741931 3.624593 18 C 2.533484 6.251666 9.921463 4.310574 5.664647 19 C 6.520877 2.334088 2.340026 4.850394 4.315311 20 C 7.351509 4.101269 2.349992 4.127276 4.583726 21 C 5.785918 3.399149 5.780855 4.212617 1.338873 22 C 1.710330 5.996391 10.105841 5.029212 5.791443 23 C 7.462270 3.583579 1.340216 4.976944 4.847022 24 C 3.971426 7.625966 11.066693 5.110263 6.665838 25 C 6.972064 4.996828 6.157812 4.057094 2.083985 26 C 4.692453 8.702023 12.365246 6.453826 7.744255 27 C 4.963105 8.060312 10.999970 4.866366 6.835351 28 C 6.063485 9.975061 13.459735 7.382075 8.796587 29 C 6.277295 9.418549 12.211507 6.036904 8.005002 30 C 6.748448 10.301290 13.393895 7.206385 8.916917 31 C 8.171240 11.689623 14.646386 8.435222 10.171828 32 H 2.788489 2.392170 6.060775 3.295983 4.032942 33 H 3.236938 3.872013 7.397240 2.524651 2.072517 34 H 3.184662 2.297437 6.429586 3.339557 2.055341 35 H 4.386747 4.974596 6.910448 2.510326 5.181336 36 H 4.820735 3.960524 5.425652 3.092422 5.111952 37 H 3.909484 4.667862 7.042310 3.831153 5.900324 38 H 5.131457 4.526950 6.302918 0.971615 2.522103 39 H 6.390485 4.478951 4.486545 2.329411 3.892367 40 H 6.938902 2.573587 2.603256 5.817675 4.983123 41 H 8.298864 5.180636 2.589067 4.749567 5.408289 42 H 5.648161 2.990542 5.848250 4.863861 2.123803 43 H 2.442528 6.799842 11.062883 6.058468 6.586735 44 H 7.925302 5.990123 6.566884 4.655655 3.121571 45 H 4.421456 8.664912 12.603487 6.928742 7.922456 46 H 4.892308 7.451849 10.081732 3.977606 6.233318 47 H 6.760440 10.823942 14.448636 8.406001 9.670407 48 H 7.097878 9.900856 12.327810 6.218325 8.362488 6 7 8 9 10 6 N 0.000000 7 N 5.203852 0.000000 8 N 7.028390 2.251498 0.000000 9 N 7.589550 10.926612 13.013964 0.000000 10 C 3.206098 2.955358 4.401916 10.343952 0.000000 11 C 2.479770 4.452524 5.824823 10.010083 1.553493 12 C 3.578149 2.420344 3.594049 10.431989 1.543457 13 C 4.636087 3.281097 4.147184 11.760144 1.526418 14 C 2.980680 5.377083 6.881281 10.011996 2.539380 15 C 1.295235 4.924583 6.456229 8.845342 2.526131 16 C 5.505277 4.074060 4.245438 12.876862 2.557953 17 C 5.434102 3.598622 4.517736 12.113378 2.540567 18 C 1.375796 6.064696 7.816680 6.845031 4.389751 19 C 6.826810 4.960243 4.705492 14.159710 3.846173 20 C 6.768894 4.565724 4.953644 13.457289 3.829718 21 C 6.083226 2.197313 1.321075 12.483494 3.520744 22 C 2.309340 6.452524 7.902740 7.752306 4.739249 23 C 7.345138 5.140595 5.021268 14.397166 4.310287 24 C 2.448477 6.838373 8.750788 5.378755 5.505766 25 C 6.509447 1.320305 1.352107 12.076923 4.057654 26 C 3.734515 7.966602 9.785746 4.820135 6.773439 27 C 2.820505 6.748528 8.843621 4.820529 5.594285 28 C 4.865260 8.865902 10.773572 3.501910 7.877786 29 C 4.201955 7.785038 9.922354 3.501765 6.885860 30 C 5.056008 8.788111 10.840080 2.586259 7.930627 31 C 6.448481 9.941489 12.019061 1.159561 9.250394 32 H 3.318606 4.916933 5.905586 10.905010 2.132831 33 H 3.017831 2.715218 4.196075 9.464465 2.150590 34 H 3.977687 3.295388 3.911185 11.033794 2.194109 35 H 2.727807 5.317396 7.084534 9.207419 2.809679 36 H 4.013305 5.451988 6.765711 10.959584 2.750766 37 H 3.219177 6.383885 7.831062 10.050991 3.485416 38 H 3.790001 2.022843 4.123767 9.716365 1.926986 39 H 5.191641 3.547492 4.891069 11.394690 2.708173 40 H 7.568700 5.763585 5.187527 15.010766 4.704403 41 H 7.498552 5.172987 5.592679 13.845686 4.699414 42 H 6.386714 3.221632 2.148601 13.040727 3.915732 43 H 3.348696 7.281795 8.626882 7.722538 5.747005 44 H 7.239514 2.096557 2.144253 12.324742 4.891244 45 H 4.094881 8.304439 9.957739 5.620083 7.045000 46 H 2.438865 6.064645 8.217546 5.637023 4.838413 47 H 5.828483 9.780747 11.619628 3.483735 8.844256 48 H 4.828515 7.984412 10.186852 3.483565 7.229428 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516090 2.524409 0.000000 14 C 1.526017 3.890795 3.054159 0.000000 15 C 1.500150 2.876324 3.848190 2.482200 0.000000 16 C 3.166350 3.065123 1.390044 3.839017 4.483957 17 C 3.538372 3.649123 1.392204 3.573057 4.871374 18 C 3.659972 4.400593 5.861018 4.259161 2.213808 19 C 4.437003 4.368972 2.443187 4.850205 5.816260 20 C 4.712427 4.803989 2.431738 4.633027 6.126238 21 C 4.793220 2.523263 3.432102 5.994407 5.376811 22 C 3.901956 4.473621 6.137147 4.769676 2.429288 23 C 5.049899 5.066363 2.783885 5.155978 6.497086 24 C 4.919796 5.544091 6.993839 5.289792 3.574037 25 C 5.581896 3.464010 3.998343 6.491606 6.157064 26 C 6.148075 6.641944 8.275850 6.581743 4.716046 27 C 5.193600 5.855025 7.017606 5.293062 4.109039 28 C 7.334697 7.787243 9.377788 7.640200 5.960081 29 C 6.551961 7.125546 8.283527 6.557387 5.490747 30 C 7.512253 8.002952 9.385551 7.633547 6.287918 31 C 8.883952 9.332452 10.683365 8.931414 7.696349 32 H 1.090421 2.802201 2.632018 2.152651 2.108922 33 H 2.846952 1.088502 3.443956 4.169202 2.625439 34 H 2.715762 1.085484 2.893258 4.193752 3.015034 35 H 2.153178 4.161137 3.517259 1.086992 2.720222 36 H 2.163798 4.222181 2.678798 1.088685 3.432336 37 H 2.157624 4.687472 3.994391 1.088451 2.727185 38 H 3.217833 2.427932 2.676984 3.756107 3.736580 39 H 3.718170 3.897217 2.125150 3.560764 4.885658 40 H 5.153960 5.039863 3.415769 5.641012 6.465984 41 H 5.587576 5.716962 3.413996 5.323638 6.974717 42 H 4.944605 2.859107 3.758182 6.230418 5.516715 43 H 4.933421 5.329708 7.130508 5.814561 3.485214 44 H 6.436107 4.443655 4.779988 7.212140 7.011158 45 H 6.334648 6.773885 8.533755 6.910337 4.843381 46 H 4.539675 5.299217 6.185920 4.506541 3.701971 47 H 8.272087 8.666295 10.353266 8.623222 6.853543 48 H 7.011933 7.589939 8.540363 6.864734 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366254 0.000000 18 C 6.618842 6.743556 0.000000 19 C 1.380345 2.780317 7.973133 0.000000 20 C 2.749424 1.388166 8.081291 2.420960 0.000000 21 C 3.410672 4.182232 6.836515 4.138204 4.804082 22 C 6.631688 7.218596 1.368574 7.985640 8.492342 23 C 2.357782 2.379796 8.595281 1.383277 1.382087 24 C 7.887907 7.715174 1.466500 9.231243 9.083471 25 C 4.525724 4.135691 7.347318 5.119585 4.766324 26 C 9.090099 9.062555 2.502876 10.451014 10.430045 27 C 8.091655 7.500092 2.474411 9.379027 8.864344 28 C 10.282322 10.051873 3.768529 11.633177 11.429281 29 C 9.407503 8.662765 3.750552 10.676318 10.014009 30 C 10.429321 9.877539 4.258803 11.740251 11.245327 31 C 11.772184 11.092151 5.685481 13.067063 12.447767 32 H 2.762479 3.830739 4.305398 3.980672 4.796951 33 H 4.117805 4.453462 3.630883 5.440122 5.704018 34 H 2.948165 4.200786 4.651038 4.234490 5.202743 35 H 4.557911 3.782455 4.044914 5.573162 4.940623 36 H 3.381460 2.936560 5.318350 4.156404 3.786623 37 H 4.560211 4.568666 4.300801 5.513703 5.517131 38 H 3.949356 2.842648 4.895400 4.994834 4.151208 39 H 3.343284 1.079623 6.517472 3.859897 2.142479 40 H 2.146512 3.859150 8.637900 1.078885 3.402913 41 H 3.828901 2.159415 8.837420 3.391493 1.079592 42 H 3.353115 4.695399 7.065769 4.017347 5.210467 43 H 7.544033 8.250230 2.210283 8.889667 9.512396 44 H 5.393273 4.648677 8.085255 5.858502 5.160901 45 H 9.206372 9.448700 2.733146 10.574264 10.794321 46 H 7.337997 6.552417 2.660210 8.576754 7.901018 47 H 11.206795 11.074442 4.640931 12.568390 12.452176 48 H 9.750036 8.750447 4.615133 10.960430 10.063439 21 22 23 24 25 21 C 0.000000 22 C 6.794325 0.000000 23 C 4.761427 8.801005 0.000000 24 C 7.896216 2.531850 9.738071 0.000000 25 C 2.087128 7.657142 5.202366 8.122397 0.000000 26 C 8.912127 3.017939 11.033329 1.399094 9.211284 27 C 8.140947 3.764916 9.692000 1.398718 8.031326 28 C 9.995364 4.397663 12.129709 2.417545 10.092064 29 C 9.311920 4.943818 10.918164 2.418290 9.023389 30 C 10.180809 5.202235 12.081979 2.792497 10.010106 31 C 11.436045 6.605466 13.346879 4.219194 11.123373 32 H 4.767352 4.221352 4.829383 5.677515 5.908335 33 H 3.238359 3.780934 6.088336 4.661831 3.880022 34 H 2.642351 4.406218 5.187507 5.937324 4.126708 35 H 6.316035 4.846365 5.701754 4.825964 6.494110 36 H 5.972470 5.788608 4.296781 6.344094 6.424783 37 H 6.863820 4.692758 5.909623 5.329490 7.510074 38 H 3.744423 5.590358 5.040456 5.599352 3.221504 39 H 4.668100 7.182927 3.363000 7.318850 4.213448 40 H 4.589887 8.502878 2.156405 9.959584 5.817667 41 H 5.635192 9.353974 2.137014 9.740733 5.274178 42 H 1.077115 6.822310 4.895806 8.238314 3.143541 43 H 7.510287 1.076282 9.768363 2.937916 8.440971 44 H 3.128000 8.504364 5.727441 8.732410 1.077059 45 H 9.000898 2.719399 11.276788 2.156604 9.518298 46 H 7.564371 4.027190 8.791847 2.139453 7.352767 47 H 10.826500 5.055566 13.115527 3.397027 10.980931 48 H 9.685501 5.882178 11.069313 3.398071 9.184555 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798958 6.118209 8.060067 7.492603 8.367416 33 H 5.702920 5.015467 6.812619 6.246691 7.051540 34 H 6.926190 6.455729 8.163798 7.767736 8.539713 35 H 6.178005 4.575534 7.103482 5.757185 6.927172 36 H 7.653848 6.268803 8.694693 7.498274 8.630437 37 H 6.516947 5.459062 7.590336 6.699651 7.673534 38 H 6.893187 5.304340 7.759172 6.382687 7.540163 39 H 8.694826 6.926176 9.576340 7.996820 9.269777 40 H 11.122610 10.212815 12.353163 11.537403 12.547661 41 H 11.112816 9.388571 12.037267 10.458510 11.743504 42 H 9.189249 8.637088 10.351375 9.863153 10.662491 43 H 2.908376 4.307733 4.241362 5.305490 5.281465 44 H 9.824105 8.501874 10.603548 9.386249 10.405889 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764143 0.000000 33 H 8.369787 3.318816 0.000000 34 H 9.909690 2.561356 1.772647 0.000000 35 H 8.162620 3.051401 4.245848 4.686481 0.000000 36 H 9.899611 2.502524 4.719795 4.512956 1.770743 37 H 8.970865 2.478219 4.894758 4.821677 1.768294 38 H 8.712991 4.021779 2.544813 3.482208 3.454304 39 H 10.416257 4.278384 4.487957 4.651812 3.448686 40 H 13.900913 4.516144 6.118428 4.701628 6.456212 41 H 12.881454 5.765952 6.551647 6.204196 5.486959 42 H 11.963713 4.685898 3.630394 2.540573 6.708057 43 H 6.614390 5.154728 4.596226 5.166114 5.904499 44 H 11.431892 6.842612 4.767198 5.174685 7.102903 45 H 4.570297 6.834544 5.859285 6.894304 6.664285 46 H 4.584629 5.546048 4.577494 5.998521 3.685791 47 H 2.667700 8.937583 7.673866 8.976790 8.130953 48 H 2.667345 8.015179 6.766071 8.330122 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935287 4.792659 0.000000 39 H 3.061497 4.608901 2.381231 0.000000 40 H 4.977940 6.181894 5.966553 4.938703 0.000000 41 H 4.436519 6.201557 4.705971 2.493338 4.286115 42 H 6.206944 6.988930 4.556922 5.337530 4.233677 43 H 6.830314 5.665797 6.565434 8.234387 9.341103 44 H 7.102105 8.264602 3.738400 4.569280 6.585309 45 H 7.989353 6.769346 7.382110 9.192570 11.158813 46 H 5.410889 4.803492 4.448912 5.924376 9.460396 47 H 9.689928 8.521257 8.766977 10.624885 13.251750 48 H 7.718217 7.075950 6.508000 7.980949 11.877211 41 42 43 44 45 41 H 0.000000 42 H 6.127797 0.000000 43 H 10.392853 7.468810 0.000000 44 H 5.468506 4.156261 9.291869 0.000000 45 H 11.550456 9.158733 2.244497 10.208237 0.000000 46 H 8.378157 8.119724 4.776436 7.795944 4.282052 47 H 13.082078 11.137683 4.688982 11.500006 2.448327 48 H 10.401933 10.321778 6.323694 9.439373 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620355 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192950788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794787357 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3369 491. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2236 2096. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000596 -0.000003231 -0.000002181 2 9 0.000000366 -0.000003304 -0.000000838 3 9 0.000000283 0.000000018 -0.000000419 4 8 -0.000000069 0.000001311 0.000000610 5 7 -0.000000206 -0.000001915 0.000002590 6 7 0.000000437 0.000000321 -0.000001496 7 7 -0.000000763 0.000000094 0.000003962 8 7 -0.000000636 -0.000001805 0.000005102 9 7 -0.000000336 0.000004861 0.000000315 10 6 0.000000259 -0.000000311 -0.000000084 11 6 0.000000343 -0.000000401 -0.000001762 12 6 -0.000000205 -0.000001714 0.000001467 13 6 0.000000016 -0.000000166 -0.000000213 14 6 0.000000654 0.000000823 -0.000003223 15 6 0.000000387 -0.000001176 -0.000001565 16 6 -0.000000043 -0.000001933 -0.000000180 17 6 -0.000000292 0.000001387 -0.000000056 18 6 0.000000101 -0.000000751 -0.000001238 19 6 0.000000444 -0.000001659 -0.000000609 20 6 -0.000000174 0.000001438 0.000000147 21 6 -0.000000861 -0.000002903 0.000003928 22 6 0.000000678 -0.000002538 -0.000001584 23 6 -0.000000021 0.000000025 -0.000000815 24 6 0.000000382 0.000000540 -0.000000849 25 6 -0.000001471 -0.000000918 0.000005105 26 6 0.000000317 -0.000000205 -0.000001014 27 6 -0.000000012 0.000002374 -0.000000840 28 6 -0.000000016 0.000000884 -0.000000483 29 6 -0.000000204 0.000003408 -0.000000219 30 6 -0.000000056 0.000002797 -0.000000420 31 6 -0.000000495 0.000003853 0.000000228 32 1 0.000000611 -0.000001795 -0.000002358 33 1 -0.000000275 -0.000001606 0.000001696 34 1 0.000000010 -0.000003297 0.000000779 35 1 0.000000449 0.000002228 -0.000002627 36 1 0.000000634 0.000001358 -0.000003146 37 1 0.000000898 0.000000762 -0.000004420 38 1 -0.000000576 0.000001391 0.000001961 39 1 -0.000000264 0.000002581 0.000000518 40 1 0.000000377 -0.000002921 -0.000000995 41 1 -0.000000228 0.000002750 0.000000270 42 1 -0.000000410 -0.000004223 0.000003154 43 1 0.000000580 -0.000003383 -0.000001775 44 1 -0.000001327 0.000000384 0.000006225 45 1 0.000000404 -0.000001556 -0.000001419 46 1 -0.000000074 0.000002842 -0.000000552 47 1 0.000000140 0.000000405 -0.000000723 48 1 -0.000000352 0.000004875 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000091 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= 5.64D-11 DEPred=-1.81D-11 R=-3.12D+00 Trust test=-3.12D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00096 0.00245 0.00347 0.00383 0.00627 Eigenvalues --- 0.00835 0.01000 0.01299 0.01418 0.01608 Eigenvalues --- 0.01740 0.01866 0.01935 0.02118 0.02121 Eigenvalues --- 0.02180 0.02187 0.02205 0.02226 0.02230 Eigenvalues --- 0.02236 0.02243 0.02256 0.02268 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02490 Eigenvalues --- 0.02534 0.02554 0.02623 0.03272 0.04047 Eigenvalues --- 0.04847 0.04967 0.05183 0.05344 0.05574 Eigenvalues --- 0.05673 0.05749 0.05988 0.06445 0.06488 Eigenvalues --- 0.07548 0.08262 0.08628 0.09344 0.12690 Eigenvalues --- 0.14782 0.15440 0.15607 0.15975 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16019 0.16045 0.16073 0.16513 0.17215 Eigenvalues --- 0.18014 0.19576 0.20300 0.21959 0.22172 Eigenvalues --- 0.22697 0.22857 0.23077 0.23920 0.24045 Eigenvalues --- 0.24360 0.24503 0.24737 0.24978 0.25075 Eigenvalues --- 0.25236 0.25876 0.26403 0.26939 0.27605 Eigenvalues --- 0.28533 0.29484 0.29673 0.30468 0.31436 Eigenvalues --- 0.32623 0.33352 0.34449 0.34829 0.34968 Eigenvalues --- 0.34996 0.35034 0.35259 0.35458 0.35877 Eigenvalues --- 0.35933 0.35945 0.35980 0.36023 0.36063 Eigenvalues --- 0.36148 0.36307 0.36488 0.36530 0.36791 Eigenvalues --- 0.37719 0.41542 0.42324 0.42501 0.42966 Eigenvalues --- 0.43583 0.44895 0.45582 0.46368 0.46885 Eigenvalues --- 0.47062 0.47435 0.47965 0.48154 0.48425 Eigenvalues --- 0.48572 0.49693 0.49937 0.51584 0.52400 Eigenvalues --- 0.53465 0.53699 0.55872 0.57478 0.61563 Eigenvalues --- 0.65991 0.66924 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.36182687D-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: 0.23145 0.76855 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 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-0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00745 0.00000 -0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 -0.00000 -0.00001 -3.13386 D105 3.14041 -0.00000 -0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 -0.00000 0.00000 0.00000 0.00045 D107 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.808519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746640 -1.564524 2.599860 2 9 0 -3.557531 -0.954960 1.730057 3 9 0 -6.923267 -0.957180 -1.512530 4 8 0 -0.782776 0.322840 -1.210365 5 7 0 -2.190321 1.985956 0.815405 6 7 0 1.565144 -1.041402 0.233804 7 7 0 -1.982458 2.729217 -0.292477 8 7 0 -3.806107 3.454692 0.810806 9 7 0 8.666797 0.761336 -1.745578 10 6 0 -1.503947 -0.181636 -0.113372 11 6 0 -0.863042 -1.543058 0.272775 12 6 0 -1.380810 0.814002 1.059573 13 6 0 -2.968585 -0.394121 -0.487053 14 6 0 -0.774470 -2.470794 -0.935608 15 6 0 0.493392 -1.361046 0.887111 16 6 0 -3.929602 -0.772995 0.443068 17 6 0 -3.407198 -0.213518 -1.795959 18 6 0 2.658294 -0.932632 1.062059 19 6 0 -5.260552 -0.968909 0.133970 20 6 0 -4.733949 -0.399613 -2.159421 21 6 0 -3.286126 2.421695 1.449380 22 6 0 2.398960 -1.179820 2.382907 23 6 0 -5.637159 -0.774513 -1.182781 24 6 0 3.955674 -0.572922 0.480650 25 6 0 -2.976481 3.597022 -0.247332 26 6 0 5.120982 -0.529110 1.253698 27 6 0 4.036759 -0.264985 -0.881339 28 6 0 6.333008 -0.185617 0.687544 29 6 0 5.244089 0.079130 -1.459179 30 6 0 6.400922 0.120998 -0.675756 31 6 0 7.650907 0.474428 -1.265749 32 1 0 -1.516422 -1.984714 1.025805 33 1 0 -0.338458 1.115729 1.145007 34 1 0 -1.705079 0.377097 1.998849 35 1 0 -0.101382 -2.047762 -1.676923 36 1 0 -1.756108 -2.607131 -1.386203 37 1 0 -0.393844 -3.444479 -0.632648 38 1 0 -1.026622 1.259000 -1.300806 39 1 0 -2.679420 0.074227 -2.539685 40 1 0 -5.971774 -1.258464 0.891805 41 1 0 -5.066931 -0.258635 -3.176656 42 1 0 -3.653598 1.968082 2.354574 43 1 0 3.073667 -1.158511 3.221179 44 1 0 -3.098460 4.356336 -1.001402 45 1 0 5.086161 -0.769642 2.306642 46 1 0 3.136915 -0.298960 -1.476859 47 1 0 7.227916 -0.155438 1.291783 48 1 0 5.297846 0.316120 -2.511851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433284 0.000000 3 F 8.723995 4.673602 0.000000 4 O 4.518746 4.240062 6.279760 0.000000 5 N 4.941248 3.369695 6.040043 2.975044 0.000000 6 N 2.557699 5.337419 8.666596 3.075631 4.858670 7 N 5.852333 4.488281 6.284079 2.841198 1.350203 8 N 7.008619 4.511302 5.880408 4.799392 2.183568 9 N 9.328522 12.824192 15.686226 9.474869 11.222091 10 C 3.786706 2.865915 5.650499 1.406407 2.456052 11 C 2.829639 3.119263 6.344832 2.384895 3.809207 12 C 3.543432 2.883902 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954065 4.141130 6.358583 2.807125 4.993326 15 C 1.743286 4.157576 7.805653 2.977161 4.290674 16 C 5.210135 1.351995 3.580547 3.719840 3.282612 17 C 6.197000 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251656 9.921463 4.310579 5.664633 19 C 6.520868 2.334088 2.340026 4.850395 4.315309 20 C 7.351505 4.101269 2.349992 4.127277 4.583729 21 C 5.785910 3.399154 5.780874 4.212624 1.338873 22 C 1.710330 5.996379 10.105836 5.029219 5.791434 23 C 7.462263 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625957 11.066697 5.110267 6.665821 25 C 6.972065 4.996823 6.157809 4.057098 2.083985 26 C 4.692452 8.702003 12.365242 6.453819 7.744212 27 C 4.963106 8.060316 10.999986 4.866386 6.835364 28 C 6.063484 9.975043 13.459735 7.382070 8.796546 29 C 6.277296 9.418551 12.211525 6.036920 8.005010 30 C 6.748448 10.301282 13.393905 7.206391 8.916899 31 C 8.171240 11.689615 14.646398 8.435227 10.171809 32 H 2.788486 2.392173 6.060771 3.295982 4.032943 33 H 3.236942 3.872011 7.397241 2.524652 2.072517 34 H 3.184655 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974605 6.910464 2.510325 5.181337 36 H 4.820733 3.960539 5.425664 3.092414 5.111953 37 H 3.909481 4.667869 7.042316 3.831152 5.900324 38 H 5.131466 4.526948 6.302913 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329411 3.892372 40 H 6.938891 2.573587 2.603256 5.817675 4.983120 41 H 8.298860 5.180636 2.589067 4.749568 5.408292 42 H 5.648147 2.990557 5.848282 4.863870 2.123803 43 H 2.442528 6.799828 11.062876 6.058476 6.586728 44 H 7.925305 5.990116 6.566876 4.655658 3.121571 45 H 4.421454 8.664883 12.603476 6.928728 7.922392 46 H 4.892310 7.451863 10.081756 3.977642 6.233359 47 H 6.760438 10.823917 14.448631 8.405991 9.670351 48 H 7.097879 9.900866 12.327836 6.218350 8.362514 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589551 10.926604 13.013938 0.000000 10 C 3.206095 2.955355 4.401923 10.343951 0.000000 11 C 2.479771 4.452521 5.824828 10.010085 1.553492 12 C 3.578137 2.420345 3.594050 10.431973 1.543457 13 C 4.636087 3.281090 4.147197 11.760148 1.526418 14 C 2.980684 5.377078 6.881291 10.012004 2.539380 15 C 1.295235 4.924583 6.456226 8.845343 2.526131 16 C 5.505276 4.074050 4.245447 12.876862 2.557954 17 C 5.434106 3.598616 4.517756 12.113390 2.540567 18 C 1.375796 6.064692 7.816663 6.845031 4.389748 19 C 6.826810 4.960231 4.705503 14.159713 3.846174 20 C 6.768899 4.565716 4.953666 13.457305 3.829718 21 C 6.083213 2.197313 1.321075 12.483466 3.520752 22 C 2.309340 6.452525 7.902725 7.752306 4.739247 23 C 7.345141 5.140584 5.021286 14.397177 4.310287 24 C 2.448478 6.838367 8.750767 5.378755 5.505763 25 C 6.509441 1.320305 1.352107 12.076911 4.057655 26 C 3.734517 7.966569 9.785691 4.820135 6.773427 27 C 2.820505 6.748554 8.843636 4.820529 5.594295 28 C 4.865262 8.865871 10.773518 3.501910 7.877775 29 C 4.201955 7.785059 9.922364 3.501764 6.885869 30 C 5.056009 8.788104 10.840056 2.586259 7.930626 31 C 6.448482 9.941482 12.019036 1.159561 9.250392 32 H 3.318606 4.916930 5.905592 10.905012 2.132831 33 H 3.017814 2.715223 4.196072 9.464443 2.150590 34 H 3.977672 3.295388 3.911184 11.033774 2.194109 35 H 2.727810 5.317393 7.084546 9.207426 2.809681 36 H 4.013308 5.451980 6.765725 10.959592 2.750764 37 H 3.219185 6.383882 7.831071 10.051005 3.485416 38 H 3.790003 2.022842 4.123774 9.716370 1.926986 39 H 5.191646 3.547489 4.891090 11.394707 2.708172 40 H 7.568699 5.763572 5.187534 15.010767 4.704404 41 H 7.498558 5.172980 5.592704 13.845706 4.699414 42 H 6.386699 3.221632 2.148601 13.040690 3.915743 43 H 3.348696 7.281800 8.626866 7.722537 5.747005 44 H 7.239510 2.096557 2.144254 12.324735 4.891244 45 H 4.094884 8.304385 9.957658 5.620082 7.044980 46 H 2.438863 6.064702 8.217595 5.637023 4.838436 47 H 5.828485 9.780701 11.619554 3.483735 8.844240 48 H 4.828515 7.984453 10.186886 3.483564 7.229444 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054164 0.000000 15 C 1.500150 2.876320 3.848189 2.482200 0.000000 16 C 3.166352 3.065122 1.390044 3.839027 4.483955 17 C 3.538371 3.649125 1.392204 3.573060 4.871375 18 C 3.659972 4.400580 5.861017 4.259165 2.213808 19 C 4.437004 4.368971 2.443186 4.850215 5.816258 20 C 4.712427 4.803990 2.431738 4.633032 6.126239 21 C 4.793225 2.523263 3.432117 5.994417 5.376806 22 C 3.901956 4.473612 6.137144 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155987 6.497086 24 C 4.919797 5.544076 6.993839 5.289798 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148077 6.641908 8.275841 6.581759 4.716047 27 C 5.193601 5.855032 7.017619 5.293057 4.109040 28 C 7.334699 7.787210 9.377782 7.640215 5.960081 29 C 6.551963 7.125549 8.283539 6.557385 5.490748 30 C 7.512255 8.002936 9.385554 7.633555 6.287919 31 C 8.883954 9.332436 10.683369 8.931422 7.696350 32 H 1.090422 2.802203 2.632015 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169198 2.625434 34 H 2.715760 1.085484 2.893257 4.193752 3.015025 35 H 2.153178 4.161135 3.517268 1.086992 2.720221 36 H 2.163798 4.222182 2.678803 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727187 38 H 3.217832 2.427934 2.676981 3.756103 3.736585 39 H 3.718168 3.897219 2.125150 3.560762 4.885660 40 H 5.153963 5.039862 3.415769 5.641024 6.465981 41 H 5.587575 5.716964 3.413997 5.323642 6.974719 42 H 4.944613 2.859107 3.758203 6.230434 5.516708 43 H 4.933421 5.329701 7.130504 5.814561 3.485213 44 H 6.436107 4.443655 4.779986 7.212140 7.011159 45 H 6.334651 6.773834 8.533738 6.910361 4.843382 46 H 4.539676 5.299247 6.185945 4.506522 3.701972 47 H 8.272090 8.666251 10.353254 8.623243 6.853544 48 H 7.011935 7.589955 8.540383 6.864725 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618837 6.743559 0.000000 19 C 1.380345 2.780317 7.973129 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410685 4.182252 6.836495 4.138219 4.804104 22 C 6.631680 7.218597 1.368574 7.985632 8.492341 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887903 7.715180 1.466500 9.231241 9.083477 25 C 4.525720 4.135696 7.347311 5.119580 4.766327 26 C 9.090087 9.062553 2.502876 10.451003 10.430044 27 C 8.091664 7.500111 2.474411 9.379037 8.864363 28 C 10.282312 10.051874 3.768529 11.633168 11.429284 29 C 9.407511 8.662784 3.750552 10.676329 10.014029 30 C 10.429320 9.877549 4.258803 11.740252 11.245339 31 C 11.772184 11.092163 5.685481 13.067066 12.447782 32 H 2.762478 3.830734 4.305397 3.980670 4.796946 33 H 4.117804 4.453464 3.630866 5.440121 5.704020 34 H 2.948163 4.200786 4.651020 4.234488 5.202743 35 H 4.557923 3.782465 4.044916 5.573176 4.940636 36 H 3.381473 2.936559 5.318353 4.156420 3.786627 37 H 4.560217 4.568666 4.300809 5.513710 5.517133 38 H 3.949353 2.842645 4.895405 4.994830 4.151204 39 H 3.343285 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637895 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353139 4.695426 7.065743 4.017375 5.210498 43 H 7.544024 8.250230 2.210283 8.889657 9.512394 44 H 5.393266 4.648678 8.085251 5.858493 5.160899 45 H 9.206351 9.448690 2.733146 10.574246 10.794313 46 H 7.338017 6.552446 2.660211 8.576774 7.901046 47 H 11.206779 11.074438 4.640932 12.568377 12.452174 48 H 9.750052 8.750475 4.615133 10.960449 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794306 0.000000 23 C 4.761446 8.801000 0.000000 24 C 7.896192 2.531850 9.738074 0.000000 25 C 2.087128 7.657138 5.202364 8.122387 0.000000 26 C 8.912072 3.017937 11.033324 1.399094 9.211242 27 C 8.140955 3.764918 9.692015 1.398718 8.031351 28 C 9.995310 4.397661 12.129707 2.417545 10.092024 29 C 9.311923 4.943819 10.918180 2.418290 9.023410 30 C 10.180782 5.202235 12.081987 2.792497 10.010094 31 C 11.436017 6.605466 13.346889 4.219194 11.123361 32 H 4.767359 4.221350 4.829379 5.677516 5.908336 33 H 3.238354 3.780926 6.088336 4.661811 3.880024 34 H 2.642350 4.406203 5.187506 5.937304 4.126708 35 H 6.316045 4.846365 5.701769 4.825969 6.494114 36 H 5.972485 5.788609 4.296792 6.344099 6.424784 37 H 6.863829 4.692761 5.909629 5.329501 7.510075 38 H 3.744429 5.590367 5.040452 5.599357 3.221507 39 H 4.668120 7.182930 3.363000 7.318859 4.213456 40 H 4.589898 8.502868 2.156405 9.959580 5.817659 41 H 5.635215 9.353975 2.137014 9.740742 5.274184 42 H 1.077115 6.822283 4.895837 8.238283 3.143541 43 H 7.510268 1.076282 9.768357 2.937915 8.440969 44 H 3.128000 8.504364 5.727434 8.732404 1.077059 45 H 9.000818 2.719395 11.276776 2.156605 9.518232 46 H 7.564410 4.027193 8.791872 2.139454 7.352825 47 H 10.826428 5.055564 13.115520 3.397027 10.980872 48 H 9.685525 5.882180 11.069338 3.398071 9.184599 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118209 8.060069 7.492604 8.367417 33 H 5.702876 5.015473 6.812579 6.246692 7.051518 34 H 6.926151 6.455730 8.163761 7.767733 8.539693 35 H 6.178020 4.575527 7.103496 5.757182 6.927179 36 H 7.653862 6.268798 8.694707 7.498272 8.630444 37 H 6.516977 5.459054 7.590364 6.699647 7.673548 38 H 6.893175 5.304366 7.759162 6.382710 7.540169 39 H 8.694828 6.926199 9.576345 7.996844 9.269791 40 H 11.122597 10.212823 12.353152 11.537412 12.547660 41 H 11.112820 9.388593 12.037274 10.458535 11.743520 42 H 9.189187 8.637089 10.351314 9.863148 10.662457 43 H 2.908372 4.307735 4.241359 5.305491 5.281465 44 H 9.824067 8.501904 10.603512 9.386276 10.405883 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369765 3.318819 0.000000 34 H 9.909669 2.561358 1.772647 0.000000 35 H 8.162628 3.051402 4.245842 4.686479 0.000000 36 H 9.899618 2.502525 4.719792 4.512958 1.770743 37 H 8.970879 2.478218 4.894755 4.821676 1.768294 38 H 8.712996 4.021778 2.544818 3.482209 3.454303 39 H 10.416273 4.278378 4.487960 4.651813 3.448692 40 H 13.900914 4.516144 6.118427 4.701626 6.456227 41 H 12.881473 5.765946 6.551649 6.204197 5.486971 42 H 11.963678 4.685909 3.630387 2.540571 6.708071 43 H 6.614388 5.154726 4.596222 5.166100 5.904498 44 H 11.431885 6.842611 4.767202 5.174685 7.102907 45 H 4.570296 6.834548 5.859225 6.894250 6.664306 46 H 4.584629 5.546047 4.577526 5.998542 3.685770 47 H 2.667700 8.937586 7.673814 8.976744 8.130972 48 H 2.667345 8.015179 6.766085 8.330132 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935277 4.792657 0.000000 39 H 3.061487 4.608898 2.381228 0.000000 40 H 4.977958 6.181903 5.966548 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286115 42 H 6.206968 6.988943 4.556930 5.337554 4.233702 43 H 6.830314 5.665798 6.565445 8.234391 9.341091 44 H 7.102102 8.264602 3.738402 4.569285 6.585297 45 H 7.989374 6.769389 7.382085 9.192564 11.158792 46 H 5.410873 4.803461 4.448963 5.924409 9.460414 47 H 9.689947 8.521294 8.766958 10.624886 13.251734 48 H 7.718208 7.075934 6.508037 7.980981 11.877227 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392853 7.468780 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550452 9.158647 2.244488 10.208174 0.000000 46 H 8.378188 8.119755 4.776440 7.796009 4.282052 47 H 13.082081 11.137603 4.688977 11.499950 2.448326 48 H 10.401966 10.321794 6.323697 9.439426 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192567929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794404640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 482. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2278 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000686 -0.000003256 -0.000002014 2 9 0.000000411 -0.000003334 -0.000000794 3 9 0.000000162 0.000000008 -0.000000504 4 8 -0.000000196 0.000001352 0.000000624 5 7 -0.000000476 -0.000001813 0.000002967 6 7 0.000000338 0.000000151 -0.000001447 7 7 -0.000000772 -0.000000194 0.000003989 8 7 -0.000000902 -0.000002134 0.000005041 9 7 -0.000000374 0.000004838 0.000000348 10 6 0.000000039 -0.000000300 0.000000045 11 6 0.000000404 -0.000000595 -0.000001858 12 6 -0.000000216 -0.000001765 0.000001348 13 6 0.000000041 -0.000000218 -0.000000096 14 6 0.000000614 0.000001000 -0.000003098 15 6 0.000000402 -0.000001070 -0.000001720 16 6 0.000000151 -0.000001758 -0.000000583 17 6 -0.000000143 0.000001390 0.000000126 18 6 0.000000292 -0.000000668 -0.000001313 19 6 0.000000315 -0.000001695 -0.000000692 20 6 -0.000000121 0.000001491 0.000000036 21 6 -0.000000600 -0.000002865 0.000003648 22 6 0.000000546 -0.000002492 -0.000001636 23 6 0.000000047 -0.000000065 -0.000000402 24 6 0.000000193 0.000000515 -0.000001000 25 6 -0.000001259 -0.000000536 0.000005210 26 6 0.000000270 -0.000000201 -0.000001025 27 6 -0.000000020 0.000002351 -0.000000602 28 6 0.000000127 0.000000925 -0.000000719 29 6 -0.000000169 0.000003461 -0.000000223 30 6 -0.000000103 0.000002749 -0.000000260 31 6 -0.000000382 0.000003884 0.000000143 32 1 0.000000636 -0.000001805 -0.000002378 33 1 -0.000000262 -0.000001627 0.000001647 34 1 0.000000060 -0.000003173 0.000000771 35 1 0.000000425 0.000002203 -0.000002596 36 1 0.000000610 0.000001337 -0.000003179 37 1 0.000000913 0.000000725 -0.000004422 38 1 -0.000000510 0.000001440 0.000001905 39 1 -0.000000276 0.000002597 0.000000467 40 1 0.000000414 -0.000002921 -0.000001021 41 1 -0.000000236 0.000002757 0.000000230 42 1 -0.000000383 -0.000004215 0.000003087 43 1 0.000000588 -0.000003410 -0.000001712 44 1 -0.000001365 0.000000418 0.000006210 45 1 0.000000397 -0.000001606 -0.000001345 46 1 -0.000000080 0.000002873 -0.000000550 47 1 0.000000113 0.000000366 -0.000000734 48 1 -0.000000347 0.000004885 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 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= -5.55D-11 DEPred=-3.81D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00253 0.00348 0.00385 0.00628 Eigenvalues --- 0.00837 0.01002 0.01313 0.01419 0.01608 Eigenvalues --- 0.01753 0.01866 0.01934 0.02119 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02226 0.02230 Eigenvalues --- 0.02234 0.02243 0.02256 0.02269 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02534 0.02554 0.02609 0.03270 0.04046 Eigenvalues --- 0.04836 0.04960 0.05187 0.05385 0.05586 Eigenvalues --- 0.05674 0.05751 0.05996 0.06450 0.06488 Eigenvalues --- 0.07559 0.08243 0.08633 0.09345 0.12712 Eigenvalues --- 0.14853 0.15446 0.15605 0.15979 0.15993 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16015 Eigenvalues --- 0.16031 0.16048 0.16075 0.16556 0.17210 Eigenvalues --- 0.17990 0.19536 0.20259 0.21958 0.22192 Eigenvalues --- 0.22698 0.22856 0.23113 0.23968 0.24073 Eigenvalues --- 0.24363 0.24486 0.24740 0.24977 0.25080 Eigenvalues --- 0.25228 0.25875 0.26486 0.26918 0.27615 Eigenvalues --- 0.28548 0.29455 0.29620 0.30438 0.31488 Eigenvalues --- 0.32651 0.33363 0.34431 0.34854 0.34970 Eigenvalues --- 0.34997 0.35048 0.35262 0.35484 0.35908 Eigenvalues --- 0.35935 0.35944 0.35977 0.36021 0.36065 Eigenvalues --- 0.36150 0.36308 0.36496 0.36534 0.36800 Eigenvalues --- 0.37674 0.41606 0.42327 0.42477 0.42963 Eigenvalues --- 0.43579 0.44858 0.45540 0.46376 0.46989 Eigenvalues --- 0.47068 0.47415 0.48027 0.48153 0.48414 Eigenvalues --- 0.48580 0.49803 0.49966 0.51598 0.52378 Eigenvalues --- 0.53472 0.53704 0.55931 0.57474 0.61536 Eigenvalues --- 0.65933 0.66910 1.28613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.25913062D-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: 0.89599 0.10401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A4 1.91280 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 -0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 0.00000 2.15972 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 -0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.858431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564552 2.599855 2 9 0 -3.557526 -0.954942 1.730064 3 9 0 -6.923275 -0.957169 -1.512510 4 8 0 -0.782776 0.322823 -1.210378 5 7 0 -2.190303 1.985956 0.815392 6 7 0 1.565139 -1.041408 0.233804 7 7 0 -1.982443 2.729210 -0.292496 8 7 0 -3.806079 3.454702 0.810796 9 7 0 8.666783 0.761380 -1.745563 10 6 0 -1.503945 -0.181645 -0.113379 11 6 0 -0.863046 -1.543068 0.272772 12 6 0 -1.380797 0.813999 1.059561 13 6 0 -2.968586 -0.394124 -0.487053 14 6 0 -0.774476 -2.470808 -0.935608 15 6 0 0.493388 -1.361060 0.887109 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407202 -0.213530 -1.795959 18 6 0 2.658290 -0.932643 1.062060 19 6 0 -5.260554 -0.968893 0.133984 20 6 0 -4.733956 -0.399620 -2.159414 21 6 0 -3.286101 2.421706 1.449372 22 6 0 2.398957 -1.179844 2.382906 23 6 0 -5.637164 -0.774506 -1.182767 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976461 3.597020 -0.247350 26 6 0 5.120979 -0.529124 1.253698 27 6 0 4.036748 -0.264962 -0.881330 28 6 0 6.333002 -0.185620 0.687548 29 6 0 5.244077 0.079165 -1.459168 30 6 0 6.400912 0.121020 -0.675747 31 6 0 7.650895 0.474462 -1.265736 32 1 0 -1.516428 -1.984719 1.025803 33 1 0 -0.338443 1.115721 1.144988 34 1 0 -1.705063 0.377099 1.998841 35 1 0 -0.101384 -2.047782 -1.676922 36 1 0 -1.756114 -2.607140 -1.386204 37 1 0 -0.393857 -3.444495 -0.632644 38 1 0 -1.026618 1.258983 -1.300823 39 1 0 -2.679425 0.074204 -2.539690 40 1 0 -5.971775 -1.258437 0.891824 41 1 0 -5.066940 -0.258649 -3.176649 42 1 0 -3.653568 1.968101 2.354572 43 1 0 3.073665 -1.158540 3.221177 44 1 0 -3.098441 4.356330 -1.001423 45 1 0 5.086160 -0.769676 2.306638 46 1 0 3.136903 -0.298927 -1.476848 47 1 0 7.227912 -0.155452 1.291785 48 1 0 5.297831 0.316174 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518757 4.240061 6.279761 0.000000 5 N 4.941259 3.369689 6.040044 2.975044 0.000000 6 N 2.557699 5.337412 8.666596 3.075628 4.858654 7 N 5.852347 4.488275 6.284078 2.841198 1.350203 8 N 7.008629 4.511297 5.880414 4.799394 2.183568 9 N 9.328522 12.824176 15.686224 9.474857 11.222049 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361733 2.398230 1.445130 13 C 4.970090 2.361562 4.124093 2.411427 2.822564 14 C 3.954060 4.141138 6.358588 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977164 4.290671 16 C 5.210134 1.351995 3.580547 3.719840 3.282610 17 C 6.197002 3.606262 3.605012 2.741933 3.624601 18 C 2.533484 6.251648 9.921461 4.310580 5.664620 19 C 6.520865 2.334089 2.340026 4.850395 4.315308 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785918 3.399149 5.780880 4.212626 1.338873 22 C 1.710330 5.996372 10.105833 5.029226 5.791433 23 C 7.462261 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625946 11.066696 5.110264 6.665799 25 C 6.972078 4.996816 6.157809 4.057099 2.083985 26 C 4.692452 8.701994 12.365241 6.453821 7.744197 27 C 4.963106 8.060302 10.999984 4.866372 6.835325 28 C 6.063484 9.975031 13.459733 7.382068 8.796523 29 C 6.277296 9.418535 12.211523 6.036905 8.004966 30 C 6.748448 10.301268 13.393903 7.206381 8.916864 31 C 8.171240 11.689600 14.646396 8.435216 10.171770 32 H 2.788485 2.392176 6.060766 3.295982 4.032944 33 H 3.236959 3.872009 7.397241 2.524651 2.072517 34 H 3.184661 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974613 6.910475 2.510323 5.181337 36 H 4.820729 3.960552 5.425672 3.092407 5.111954 37 H 3.909471 4.667876 7.042319 3.831150 5.900324 38 H 5.131479 4.526946 6.302912 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938886 2.573587 2.603255 5.817675 4.983117 41 H 8.298860 5.180636 2.589067 4.749568 5.408298 42 H 5.648151 2.990554 5.848291 4.863872 2.123803 43 H 2.442528 6.799821 11.062872 6.058485 6.586730 44 H 7.925319 5.990108 6.566874 4.655658 3.121571 45 H 4.421455 8.664876 12.603475 6.928734 7.922389 46 H 4.892309 7.451848 10.081753 3.977620 6.233312 47 H 6.760439 10.823907 14.448630 8.405991 9.670333 48 H 7.097879 9.900849 12.327834 6.218329 8.362462 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926563 13.013887 0.000000 10 C 3.206089 2.955354 4.401925 10.343937 0.000000 11 C 2.479771 4.452520 5.824828 10.010085 1.553492 12 C 3.578121 2.420345 3.594050 10.431940 1.543457 13 C 4.636084 3.281088 4.147200 11.760138 1.526418 14 C 2.980689 5.377077 6.881294 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074046 4.245446 12.876851 2.557954 17 C 5.434105 3.598618 4.517765 12.113386 2.540567 18 C 1.375796 6.064684 7.816649 6.845031 4.389744 19 C 6.826808 4.960227 4.705504 14.159705 3.846174 20 C 6.768898 4.565718 4.953676 13.457303 3.829719 21 C 6.083197 2.197313 1.321075 12.483418 3.520753 22 C 2.309340 6.452530 7.902723 7.752306 4.739249 23 C 7.345140 5.140583 5.021292 14.397173 4.310287 24 C 2.448477 6.838348 8.750742 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076864 4.057655 26 C 3.734516 7.966559 9.785673 4.820135 6.773423 27 C 2.820505 6.748515 8.843593 4.820528 5.594281 28 C 4.865262 8.865853 10.773491 3.501910 7.877769 29 C 4.201955 7.785015 9.922314 3.501764 6.885854 30 C 5.056009 8.788070 10.840015 2.586259 7.930614 31 C 6.448482 9.941443 12.018989 1.159561 9.250379 32 H 3.318607 4.916930 5.905593 10.905013 2.132831 33 H 3.017794 2.715224 4.196072 9.464404 2.150590 34 H 3.977655 3.295389 3.911184 11.033740 2.194109 35 H 2.727813 5.317393 7.084550 9.207435 2.809682 36 H 4.013311 5.451977 6.765730 10.959600 2.750764 37 H 3.219196 6.383881 7.831073 10.051028 3.485416 38 H 3.789997 2.022842 4.123775 9.716348 1.926985 39 H 5.191646 3.547494 4.891101 11.394704 2.708172 40 H 7.568696 5.763567 5.187532 15.010757 4.704404 41 H 7.498559 5.172984 5.592716 13.845708 4.699414 42 H 6.386681 3.221632 2.148601 13.040641 3.915745 43 H 3.348696 7.281807 8.626866 7.722536 5.747007 44 H 7.239499 2.096557 2.144254 12.324687 4.891243 45 H 4.094883 8.304388 9.957652 5.620082 7.044980 46 H 2.438863 6.064653 8.217546 5.637023 4.838417 47 H 5.828485 9.780688 11.619532 3.483735 8.844235 48 H 4.828515 7.984397 10.186826 3.483564 7.229425 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649127 1.392204 3.573059 4.871374 18 C 3.659972 4.400567 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816257 20 C 4.712425 4.803993 2.431738 4.633033 6.126239 21 C 4.793226 2.523263 3.432121 5.994421 5.376802 22 C 3.901956 4.473611 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155993 6.497085 24 C 4.919797 5.544055 6.993835 5.289804 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148077 6.641894 8.275838 6.581762 4.716047 27 C 5.193601 5.854999 7.017610 5.293070 4.109040 28 C 7.334699 7.787190 9.377777 7.640220 5.960081 29 C 6.551963 7.125514 8.283529 6.557398 5.490748 30 C 7.512254 8.002907 9.385546 7.633564 6.287918 31 C 8.883954 9.332404 10.683360 8.931433 7.696349 32 H 1.090422 2.802205 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720220 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217832 2.427935 2.676980 3.756101 3.736588 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039861 3.415769 5.641034 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944614 2.859106 3.758209 6.230438 5.516702 43 H 4.933421 5.329702 7.130505 5.814559 3.485213 44 H 6.436106 4.443655 4.779984 7.212139 7.011159 45 H 6.334650 6.773830 8.533738 6.910359 4.843382 46 H 4.539675 5.299207 6.185933 4.506540 3.701971 47 H 8.272089 8.666236 10.353251 8.623246 6.853544 48 H 7.011935 7.589913 8.540370 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743559 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410685 4.182261 6.836479 4.138221 4.804113 22 C 6.631676 7.218598 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715179 1.466500 9.231236 9.083477 25 C 4.525716 4.135701 7.347301 5.119576 4.766331 26 C 9.090081 9.062554 2.502876 10.450998 10.430045 27 C 8.091654 7.500106 2.474411 9.379030 8.864361 28 C 10.282305 10.051874 3.768529 11.633163 11.429285 29 C 9.407501 8.662779 3.750552 10.676321 10.014027 30 C 10.429310 9.877546 4.258803 11.740245 11.245338 31 C 11.772173 11.092159 5.685481 13.067058 12.447780 32 H 2.762476 3.830728 4.305398 3.980668 4.796940 33 H 4.117803 4.453466 3.630851 5.440121 5.704022 34 H 2.948164 4.200788 4.651004 4.234489 5.202746 35 H 4.557932 3.782471 4.044917 5.573187 4.940643 36 H 3.381484 2.936556 5.318355 4.156431 3.786627 37 H 4.560222 4.568664 4.300816 5.513716 5.517132 38 H 3.949352 2.842646 4.895404 4.994828 4.151204 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353142 4.695435 7.065724 4.017380 5.210509 43 H 7.544020 8.250232 2.210283 8.889652 9.512395 44 H 5.393261 4.648681 8.085243 5.858488 5.160902 45 H 9.206347 9.448693 2.733146 10.574242 10.794315 46 H 7.338005 6.552438 2.660211 8.576766 7.901042 47 H 11.206773 11.074439 4.640932 12.568371 12.452176 48 H 9.750040 8.750467 4.615133 10.960440 10.063465 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761452 8.800998 0.000000 24 C 7.896166 2.531850 9.738072 0.000000 25 C 2.087128 7.657141 5.202364 8.122366 0.000000 26 C 8.912052 3.017937 11.033323 1.399094 9.211230 27 C 8.140914 3.764918 9.692011 1.398718 8.031311 28 C 9.995282 4.397662 12.129705 2.417545 10.092002 29 C 9.311876 4.943819 10.918176 2.418289 9.023362 30 C 10.180742 5.202235 12.081983 2.792497 10.010057 31 C 11.435972 6.605465 13.346885 4.219194 11.123318 32 H 4.767361 4.221350 4.829375 5.677517 5.908335 33 H 3.238354 3.780928 6.088337 4.661786 3.880025 34 H 2.642350 4.406196 5.187508 5.937282 4.126708 35 H 6.316048 4.846362 5.701779 4.825973 6.494116 36 H 5.972491 5.788608 4.296799 6.344104 6.424784 37 H 6.863831 4.692760 5.909632 5.329514 7.510075 38 H 3.744430 5.590375 5.040451 5.599349 3.221508 39 H 4.668129 7.182935 3.363000 7.318860 4.213465 40 H 4.589897 8.502861 2.156405 9.959574 5.817653 41 H 5.635226 9.353977 2.137014 9.740744 5.274191 42 H 1.077115 6.822274 4.895847 8.238255 3.143541 43 H 7.510264 1.076282 9.768354 2.937915 8.440975 44 H 3.128000 8.504369 5.727432 8.732385 1.077059 45 H 9.000810 2.719396 11.276775 2.156605 9.518233 46 H 7.564363 4.027192 8.791867 2.139453 7.352775 47 H 10.826405 5.055564 13.115518 3.397027 10.980857 48 H 9.685469 5.882179 11.069333 3.398071 9.184539 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492605 8.367418 33 H 5.702860 5.015431 6.812556 6.246648 7.051483 34 H 6.926133 6.455697 8.163739 7.767699 8.539662 35 H 6.178020 4.575539 7.103498 5.757194 6.927187 36 H 7.653864 6.268808 8.694711 7.498283 8.630451 37 H 6.516984 5.459078 7.590375 6.699673 7.673568 38 H 6.893174 5.304344 7.759156 6.382685 7.540151 39 H 8.694832 6.926195 9.576347 7.996840 9.269790 40 H 11.122591 10.212816 12.353145 11.537404 12.547652 41 H 11.112823 9.388593 12.037277 10.458535 11.743522 42 H 9.189163 8.637048 10.351283 9.863102 10.662416 43 H 2.908372 4.307734 4.241359 5.305490 5.281464 44 H 9.824057 8.501864 10.603493 9.386228 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369727 3.318822 0.000000 34 H 9.909637 2.561361 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686477 0.000000 36 H 9.899627 2.502526 4.719790 4.512961 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454302 39 H 10.416270 4.278372 4.487962 4.651815 3.448694 40 H 13.900905 4.516143 6.118426 4.701627 6.456238 41 H 12.881475 5.765940 6.551651 6.204200 5.486978 42 H 11.963632 4.685912 3.630386 2.540571 6.708075 43 H 6.614388 5.154725 4.596227 5.166095 5.904495 44 H 11.431841 6.842610 4.767202 5.174685 7.102908 45 H 4.570296 6.834547 5.859221 6.894240 6.664302 46 H 4.584629 5.546048 4.577476 5.998505 3.685787 47 H 2.667699 8.937586 7.673797 8.976725 8.130973 48 H 2.667345 8.015181 6.766034 8.330093 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792656 0.000000 39 H 3.061477 4.608892 2.381231 0.000000 40 H 4.977972 6.181911 5.966546 4.938703 0.000000 41 H 4.436516 6.201555 4.705968 2.493339 4.286114 42 H 6.206977 6.988946 4.556931 5.337564 4.233705 43 H 6.830312 5.665795 6.565456 8.234396 9.341083 44 H 7.102099 8.264602 3.738402 4.569293 6.585290 45 H 7.989372 6.769388 7.382092 9.192570 11.158786 46 H 5.410886 4.803493 4.448930 5.924402 9.460406 47 H 9.689950 8.521302 8.766955 10.624889 13.251727 48 H 7.718222 7.075966 6.508003 7.980974 11.877218 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392855 7.468771 0.000000 44 H 5.468513 4.156261 9.291880 0.000000 45 H 11.550456 9.158634 2.244490 10.208179 0.000000 46 H 8.378186 8.119710 4.776439 7.795959 4.282052 47 H 13.082085 11.137576 4.688977 11.499937 2.448326 48 H 10.401966 10.321741 6.323696 9.439364 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198395520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800232237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2037. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3314 1626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000668 -0.000003266 -0.000002031 2 9 0.000000407 -0.000003358 -0.000000821 3 9 0.000000110 0.000000005 -0.000000524 4 8 -0.000000268 0.000001382 0.000000616 5 7 -0.000000533 -0.000001636 0.000002929 6 7 0.000000250 0.000000129 -0.000001391 7 7 -0.000000975 -0.000000169 0.000003785 8 7 -0.000001060 -0.000002277 0.000005050 9 7 -0.000000388 0.000004846 0.000000368 10 6 0.000000043 -0.000000257 0.000000006 11 6 0.000000497 -0.000000663 -0.000001833 12 6 -0.000000117 -0.000001893 0.000001355 13 6 0.000000100 -0.000000197 -0.000000174 14 6 0.000000600 0.000001024 -0.000003101 15 6 0.000000432 -0.000001011 -0.000001714 16 6 0.000000270 -0.000001730 -0.000000455 17 6 -0.000000178 0.000001408 0.000000096 18 6 0.000000395 -0.000000664 -0.000001313 19 6 0.000000192 -0.000001723 -0.000000706 20 6 -0.000000082 0.000001502 0.000000043 21 6 -0.000000679 -0.000002855 0.000003742 22 6 0.000000491 -0.000002458 -0.000001674 23 6 0.000000121 -0.000000058 -0.000000440 24 6 0.000000204 0.000000486 -0.000000943 25 6 -0.000000825 -0.000000557 0.000005283 26 6 0.000000221 -0.000000178 -0.000001035 27 6 -0.000000023 0.000002333 -0.000000602 28 6 0.000000047 0.000000920 -0.000000679 29 6 -0.000000136 0.000003462 -0.000000235 30 6 -0.000000095 0.000002774 -0.000000329 31 6 -0.000000344 0.000003861 0.000000101 32 1 0.000000637 -0.000001821 -0.000002373 33 1 -0.000000230 -0.000001631 0.000001652 34 1 0.000000023 -0.000003161 0.000000801 35 1 0.000000407 0.000002197 -0.000002581 36 1 0.000000594 0.000001329 -0.000003193 37 1 0.000000910 0.000000723 -0.000004421 38 1 -0.000000529 0.000001429 0.000001916 39 1 -0.000000267 0.000002609 0.000000481 40 1 0.000000417 -0.000002932 -0.000000997 41 1 -0.000000230 0.000002757 0.000000260 42 1 -0.000000391 -0.000004203 0.000003090 43 1 0.000000595 -0.000003411 -0.000001682 44 1 -0.000001395 0.000000427 0.000006222 45 1 0.000000403 -0.000001596 -0.000001363 46 1 -0.000000078 0.000002861 -0.000000556 47 1 0.000000137 0.000000377 -0.000000712 48 1 -0.000000349 0.000004861 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 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= 1.36D-11 DEPred=-2.86D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 4.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00236 0.00336 0.00388 0.00624 Eigenvalues --- 0.00839 0.01001 0.01295 0.01419 0.01608 Eigenvalues --- 0.01751 0.01866 0.01933 0.02118 0.02121 Eigenvalues --- 0.02180 0.02187 0.02204 0.02227 0.02230 Eigenvalues --- 0.02234 0.02243 0.02256 0.02269 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02481 Eigenvalues --- 0.02534 0.02556 0.02610 0.03272 0.04052 Eigenvalues --- 0.04849 0.04964 0.05187 0.05373 0.05581 Eigenvalues --- 0.05673 0.05750 0.05986 0.06462 0.06502 Eigenvalues --- 0.07545 0.08270 0.08643 0.09362 0.12697 Eigenvalues --- 0.14835 0.15470 0.15612 0.15976 0.15993 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16021 0.16047 0.16075 0.16534 0.17223 Eigenvalues --- 0.18044 0.19587 0.20320 0.21956 0.22178 Eigenvalues --- 0.22732 0.22881 0.23091 0.23984 0.24048 Eigenvalues --- 0.24356 0.24478 0.24743 0.24977 0.25076 Eigenvalues --- 0.25228 0.25881 0.26454 0.26945 0.27666 Eigenvalues --- 0.28561 0.29463 0.29669 0.30462 0.31598 Eigenvalues --- 0.32669 0.33384 0.34460 0.34830 0.34969 Eigenvalues --- 0.34996 0.35038 0.35270 0.35454 0.35879 Eigenvalues --- 0.35933 0.35947 0.35981 0.36019 0.36060 Eigenvalues --- 0.36148 0.36316 0.36484 0.36535 0.36803 Eigenvalues --- 0.37766 0.41600 0.42365 0.42544 0.42969 Eigenvalues --- 0.43587 0.44905 0.45628 0.46364 0.46903 Eigenvalues --- 0.47053 0.47421 0.47966 0.48150 0.48405 Eigenvalues --- 0.48566 0.49702 0.50001 0.51601 0.52437 Eigenvalues --- 0.53459 0.53708 0.55914 0.57485 0.61654 Eigenvalues --- 0.65936 0.66921 1.28612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.41140451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.79100793D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.206647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564532 2.599847 2 9 0 -3.557527 -0.954972 1.730054 3 9 0 -6.923273 -0.957169 -1.512523 4 8 0 -0.782780 0.322848 -1.210368 5 7 0 -2.190322 1.985951 0.815416 6 7 0 1.565145 -1.041403 0.233794 7 7 0 -1.982464 2.729218 -0.292464 8 7 0 -3.806106 3.454688 0.810833 9 7 0 8.666808 0.761324 -1.745567 10 6 0 -1.503949 -0.181636 -0.113376 11 6 0 -0.863041 -1.543059 0.272760 12 6 0 -1.380809 0.813996 1.059575 13 6 0 -2.968588 -0.394118 -0.487055 14 6 0 -0.774469 -2.470786 -0.935629 15 6 0 0.493392 -1.361050 0.887098 16 6 0 -3.929601 -0.772998 0.443067 17 6 0 -3.407204 -0.213506 -1.795958 18 6 0 2.658293 -0.932633 1.062052 19 6 0 -5.260552 -0.968909 0.133972 20 6 0 -4.733956 -0.399599 -2.159417 21 6 0 -3.286123 2.421688 1.449399 22 6 0 2.398956 -1.179825 2.382899 23 6 0 -5.637163 -0.774505 -1.182776 24 6 0 3.955675 -0.572922 0.480647 25 6 0 -2.976486 3.597024 -0.247309 26 6 0 5.120969 -0.529045 1.253712 27 6 0 4.036777 -0.265051 -0.881355 28 6 0 6.332997 -0.185556 0.687562 29 6 0 5.244110 0.079060 -1.459193 30 6 0 6.400929 0.120992 -0.675753 31 6 0 7.650917 0.474418 -1.265742 32 1 0 -1.516421 -1.984721 1.025788 33 1 0 -0.338457 1.115724 1.145007 34 1 0 -1.705074 0.377085 1.998849 35 1 0 -0.101382 -2.047749 -1.676941 36 1 0 -1.756107 -2.607121 -1.386224 37 1 0 -0.393842 -3.444474 -0.632677 38 1 0 -1.026627 1.259008 -1.300803 39 1 0 -2.679428 0.074243 -2.539684 40 1 0 -5.971772 -1.258469 0.891807 41 1 0 -5.066941 -0.258614 -3.176650 42 1 0 -3.653590 1.968071 2.354593 43 1 0 3.073662 -1.158520 3.221172 44 1 0 -3.098468 4.356342 -1.001373 45 1 0 5.086135 -0.769520 2.306669 46 1 0 3.136944 -0.299075 -1.476889 47 1 0 7.227894 -0.155326 1.291815 48 1 0 5.297880 0.315998 -2.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518745 4.240062 6.279760 0.000000 5 N 4.941239 3.369694 6.040040 2.975044 0.000000 6 N 2.557699 5.337418 8.666600 3.075636 4.858671 7 N 5.852327 4.488279 6.284074 2.841198 1.350203 8 N 7.008609 4.511304 5.880408 4.799393 2.183568 9 N 9.328523 12.824195 15.686240 9.474883 11.222103 10 C 3.786702 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809207 12 C 3.543424 2.883902 6.361731 2.398230 1.445131 13 C 4.970082 2.361563 4.124093 2.411426 2.822562 14 C 3.954067 4.141132 6.358587 2.807124 4.993326 15 C 1.743286 4.157574 7.805653 2.977162 4.290673 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741932 3.624595 18 C 2.533484 6.251651 9.921464 4.310582 5.664630 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583727 21 C 5.785899 3.399155 5.780875 4.212626 1.338873 22 C 1.710329 5.996370 10.105832 5.029219 5.791425 23 C 7.462257 3.583579 1.340215 4.976944 4.847020 24 C 3.971426 7.625954 11.066701 5.110274 6.665822 25 C 6.972058 4.996823 6.157806 4.057099 2.083985 26 C 4.692451 8.701989 12.365238 6.453811 7.744178 27 C 4.963108 8.060328 11.000004 4.866416 6.835407 28 C 6.063484 9.975031 13.459734 7.382066 8.796519 29 C 6.277298 9.418563 12.211545 6.036949 8.005052 30 C 6.748449 10.301283 13.393915 7.206402 8.916907 31 C 8.171241 11.689617 14.646410 8.435241 10.171820 32 H 2.788485 2.392173 6.060770 3.295982 4.032944 33 H 3.236936 3.872011 7.397239 2.524652 2.072518 34 H 3.184644 2.297434 6.429585 3.339557 2.055341 35 H 4.386747 4.974607 6.910470 2.510323 5.181336 36 H 4.820734 3.960543 5.425670 3.092411 5.111953 37 H 3.909486 4.667871 7.042320 3.831150 5.900324 38 H 5.131462 4.526948 6.302912 0.971615 2.522105 39 H 6.390483 4.478952 4.486545 2.329411 3.892371 40 H 6.938882 2.573587 2.603256 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749568 5.408290 42 H 5.648134 2.990561 5.848285 4.863872 2.123803 43 H 2.442527 6.799818 11.062871 6.058477 6.586720 44 H 7.925298 5.990115 6.566872 4.655659 3.121571 45 H 4.421453 8.664858 12.603465 6.928708 7.922328 46 H 4.892313 7.451888 10.081782 3.977696 6.233440 47 H 6.760437 10.823899 14.448626 8.405978 9.670305 48 H 7.097881 9.900887 12.327864 6.218392 8.362582 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589553 10.926624 13.013953 0.000000 10 C 3.206097 2.955354 4.401925 10.343960 0.000000 11 C 2.479771 4.452520 5.824829 10.010088 1.553492 12 C 3.578136 2.420345 3.594050 10.431980 1.543457 13 C 4.636090 3.281087 4.147199 11.760159 1.526418 14 C 2.980685 5.377077 6.881294 10.012005 2.539380 15 C 1.295235 4.924583 6.456225 8.845345 2.526131 16 C 5.505277 4.074047 4.245448 12.876870 2.557954 17 C 5.434111 3.598611 4.517758 12.113406 2.540567 18 C 1.375796 6.064692 7.816659 6.845032 4.389748 19 C 6.826812 4.960227 4.705504 14.159722 3.846174 20 C 6.768903 4.565711 4.953667 13.457321 3.829718 21 C 6.083214 2.197313 1.321075 12.483476 3.520753 22 C 2.309340 6.452520 7.902715 7.752306 4.739244 23 C 7.345144 5.140579 5.021287 14.397190 4.310287 24 C 2.448478 6.838371 8.750767 5.378756 5.505766 25 C 6.509444 1.320305 1.352107 12.076931 4.057656 26 C 3.734519 7.966536 9.785650 4.820135 6.773416 27 C 2.820504 6.748607 8.843685 4.820529 5.594317 28 C 4.865264 8.865847 10.773485 3.501910 7.877768 29 C 4.201956 7.785112 9.922414 3.501764 6.885890 30 C 5.056011 8.788118 10.840066 2.586259 7.930633 31 C 6.448484 9.941500 12.019049 1.159561 9.250400 32 H 3.318606 4.916930 5.905594 10.905013 2.132831 33 H 3.017814 2.715224 4.196072 9.464450 2.150590 34 H 3.977670 3.295389 3.911184 11.033777 2.194109 35 H 2.727811 5.317392 7.084548 9.207429 2.809681 36 H 4.013309 5.451977 6.765729 10.959594 2.750764 37 H 3.219185 6.383880 7.831073 10.051002 3.485416 38 H 3.790008 2.022842 4.123775 9.716387 1.926986 39 H 5.191652 3.547485 4.891092 11.394726 2.708172 40 H 7.568700 5.763568 5.187535 15.010774 4.704403 41 H 7.498563 5.172975 5.592705 13.845726 4.699414 42 H 6.386698 3.221632 2.148601 13.040696 3.915746 43 H 3.348696 7.281795 8.626855 7.722537 5.747001 44 H 7.239514 2.096557 2.144253 12.324759 4.891244 45 H 4.094887 8.304321 9.957581 5.620081 7.044958 46 H 2.438861 6.064797 8.217686 5.637022 4.838476 47 H 5.828488 9.780656 11.619496 3.483735 8.844226 48 H 4.828515 7.984537 10.186969 3.483565 7.229475 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524409 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876318 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839030 4.483954 17 C 3.538371 3.649124 1.392204 3.573062 4.871376 18 C 3.659973 4.400576 5.861017 4.259167 2.213808 19 C 4.437005 4.368970 2.443187 4.850219 5.816258 20 C 4.712427 4.803989 2.431738 4.633035 6.126240 21 C 4.793227 2.523263 3.432119 5.994420 5.376804 22 C 3.901955 4.473604 6.137141 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155991 6.497086 24 C 4.919798 5.544074 6.993843 5.289800 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157064 26 C 6.148079 6.641880 8.275833 6.581775 4.716048 27 C 5.193602 5.855065 7.017639 5.293042 4.109040 28 C 7.334702 7.787188 9.377777 7.640229 5.960083 29 C 6.551964 7.125579 8.283559 6.557372 5.490749 30 C 7.512257 8.002941 9.385563 7.633556 6.287920 31 C 8.883957 9.332442 10.683379 8.931423 7.696351 32 H 1.090422 2.802204 2.632014 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169197 2.625433 34 H 2.715760 1.085484 2.893257 4.193752 3.015022 35 H 2.153178 4.161134 3.517271 1.086992 2.720222 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727188 38 H 3.217832 2.427934 2.676981 3.756102 3.736586 39 H 3.718168 3.897218 2.125150 3.560763 4.885662 40 H 5.153964 5.039861 3.415769 5.641028 6.465980 41 H 5.587576 5.716963 3.413996 5.323645 6.974720 42 H 4.944615 2.859107 3.758208 6.230437 5.516706 43 H 4.933420 5.329693 7.130500 5.814563 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011159 45 H 6.334655 6.773783 8.533720 6.910390 4.843385 46 H 4.539676 5.299309 6.185978 4.506489 3.701972 47 H 8.272092 8.666215 10.353243 8.623264 6.853545 48 H 7.011936 7.590003 8.540413 6.864702 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618835 6.743562 0.000000 19 C 1.380345 2.780317 7.973128 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182254 6.836490 4.138220 4.804105 22 C 6.631674 7.218595 1.368574 7.985626 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887904 7.715186 1.466500 9.231242 9.083484 25 C 4.525719 4.135695 7.347309 5.119578 4.766325 26 C 9.090076 9.062549 2.502876 10.450995 10.430042 27 C 8.091680 7.500133 2.474412 9.379053 8.864384 28 C 10.282305 10.051874 3.768529 11.633163 11.429285 29 C 9.407528 8.662808 3.750553 10.676345 10.014052 30 C 10.429325 9.877561 4.258804 11.740259 11.245352 31 C 11.772190 11.092177 5.685482 13.067074 12.447797 32 H 2.762477 3.830733 4.305397 3.980670 4.796944 33 H 4.117804 4.453463 3.630862 5.440120 5.704019 34 H 2.948163 4.200786 4.651013 4.234488 5.202743 35 H 4.557926 3.782469 4.044920 5.573181 4.940641 36 H 3.381477 2.936561 5.318355 4.156425 3.786630 37 H 4.560219 4.568668 4.300812 5.513714 5.517136 38 H 3.949353 2.842644 4.895407 4.994829 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637892 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353143 4.695429 7.065735 4.017379 5.210502 43 H 7.544017 8.250228 2.210283 8.889650 9.512392 44 H 5.393265 4.648677 8.085251 5.858491 5.160897 45 H 9.206331 9.448678 2.733147 10.574229 10.794302 46 H 7.338045 6.552481 2.660212 8.576800 7.901078 47 H 11.206765 11.074432 4.640932 12.568365 12.452170 48 H 9.750077 8.750508 4.615134 10.960474 10.063500 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761447 8.800996 0.000000 24 C 7.896190 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202362 8.122390 0.000000 26 C 8.912033 3.017935 11.033320 1.399095 9.211204 27 C 8.140998 3.764920 9.692033 1.398718 8.031406 28 C 9.995278 4.397660 12.129706 2.417545 10.091995 29 C 9.311965 4.943821 10.918200 2.418290 9.023465 30 C 10.180788 5.202236 12.081997 2.792498 10.010108 31 C 11.436026 6.605466 13.346900 4.219195 11.123379 32 H 4.767361 4.221349 4.829379 5.677516 5.908337 33 H 3.238354 3.780919 6.088335 4.661809 3.880024 34 H 2.642350 4.406192 5.187506 5.937300 4.126708 35 H 6.316046 4.846368 5.701774 4.825972 6.494115 36 H 5.972489 5.788611 4.296797 6.344102 6.424785 37 H 6.863831 4.692766 5.909633 5.329502 7.510076 38 H 3.744430 5.590365 5.040451 5.599363 3.221509 39 H 4.668122 7.182931 3.363000 7.318867 4.213456 40 H 4.589899 8.502860 2.156405 9.959580 5.817657 41 H 5.635216 9.353974 2.137014 9.740750 5.274182 42 H 1.077115 6.822270 4.895841 8.238279 3.143541 43 H 7.510255 1.076282 9.768352 2.937915 8.440962 44 H 3.128000 8.504358 5.727431 8.732409 1.077059 45 H 9.000746 2.719392 11.276763 2.156605 9.518160 46 H 7.564490 4.027197 8.791900 2.139454 7.352923 47 H 10.826375 5.055562 13.115513 3.397028 10.980819 48 H 9.685594 5.882182 11.069366 3.398071 9.184689 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118207 8.060071 7.492603 8.367418 33 H 5.702843 5.015511 6.812553 6.246725 7.051523 34 H 6.926123 6.455754 8.163739 7.767756 8.539693 35 H 6.178037 4.575513 7.103511 5.757170 6.927182 36 H 7.653877 6.268786 8.694721 7.498262 8.630446 37 H 6.517003 5.459024 7.590385 6.699621 7.673546 38 H 6.893157 5.304408 7.759151 6.382750 7.540182 39 H 8.694827 6.926224 9.576347 7.996871 9.269806 40 H 11.122587 10.212837 12.353146 11.537426 12.547665 41 H 11.112820 9.388615 12.037278 10.458559 11.743535 42 H 9.189147 8.637125 10.351281 9.863184 10.662459 43 H 2.908368 4.307738 4.241356 5.305494 5.281465 44 H 9.824030 8.501964 10.603484 9.386338 10.405900 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369771 3.318821 0.000000 34 H 9.909671 2.561360 1.772647 0.000000 35 H 8.162630 3.051402 4.245839 4.686478 0.000000 36 H 9.899621 2.502525 4.719791 4.512959 1.770743 37 H 8.970876 2.478218 4.894755 4.821676 1.768294 38 H 8.713011 4.021778 2.544817 3.482209 3.454302 39 H 10.416290 4.278377 4.487959 4.651812 3.448695 40 H 13.900920 4.516143 6.118427 4.701626 6.456231 41 H 12.881491 5.765945 6.551648 6.204196 5.486976 42 H 11.963682 4.685913 3.630386 2.540571 6.708074 43 H 6.614389 5.154723 4.596216 5.166089 5.904502 44 H 11.431907 6.842612 4.767202 5.174685 7.102907 45 H 4.570296 6.834553 5.859164 6.894199 6.664334 46 H 4.584628 5.546044 4.577598 5.998591 3.685734 47 H 2.667700 8.937589 7.673772 8.976708 8.130994 48 H 2.667345 8.015177 6.766139 8.330170 5.952851 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935275 4.792656 0.000000 39 H 3.061487 4.608899 2.381228 0.000000 40 H 4.977964 6.181907 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206974 6.988946 4.556931 5.337558 4.233706 43 H 6.830315 5.665802 6.565444 8.234392 9.341081 44 H 7.102102 8.264603 3.738403 4.569285 6.585295 45 H 7.989400 6.769437 7.382048 9.192554 11.158773 46 H 5.410845 4.803403 4.449040 5.924448 9.460438 47 H 9.689967 8.521327 8.766933 10.624882 13.251721 48 H 7.718189 7.075891 6.508098 7.981018 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392852 7.468765 0.000000 44 H 5.468503 4.156261 9.291866 0.000000 45 H 11.550445 9.158575 2.244479 10.208101 0.000000 46 H 8.378219 8.119825 4.776445 7.796114 4.282053 47 H 13.082080 11.137549 4.688972 11.499896 2.448325 48 H 10.402000 10.321854 6.323700 9.439526 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190666681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792503411 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2422 891. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 91. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003260 -0.000002009 2 9 0.000000384 -0.000003320 -0.000000931 3 9 0.000000088 -0.000000006 -0.000000524 4 8 -0.000000151 0.000001404 0.000000646 5 7 -0.000000371 -0.000001945 0.000002755 6 7 0.000000409 0.000000145 -0.000001550 7 7 -0.000000683 -0.000000309 0.000004504 8 7 -0.000000921 -0.000001843 0.000005000 9 7 -0.000000251 0.000004853 0.000000271 10 6 -0.000000077 -0.000000196 0.000000042 11 6 0.000000397 -0.000000649 -0.000001853 12 6 -0.000000369 -0.000001536 0.000001324 13 6 -0.000000131 -0.000000311 -0.000000058 14 6 0.000000583 0.000000969 -0.000003116 15 6 0.000000321 -0.000001074 -0.000001613 16 6 0.000000229 -0.000001749 -0.000000667 17 6 -0.000000018 0.000001358 0.000000277 18 6 0.000000246 -0.000000695 -0.000001207 19 6 0.000000501 -0.000001676 -0.000000553 20 6 -0.000000103 0.000001506 -0.000000044 21 6 -0.000000320 -0.000002980 0.000003554 22 6 0.000000571 -0.000002462 -0.000001695 23 6 -0.000000005 -0.000000072 -0.000000395 24 6 0.000000130 0.000000507 -0.000000997 25 6 -0.000001519 -0.000000613 0.000005058 26 6 0.000000422 -0.000000209 -0.000000963 27 6 0.000000017 0.000002430 -0.000000766 28 6 0.000000218 0.000000954 -0.000000934 29 6 -0.000000046 0.000003493 -0.000000133 30 6 0.000000024 0.000002742 -0.000000276 31 6 -0.000000819 0.000003819 0.000000387 32 1 0.000000626 -0.000001801 -0.000002401 33 1 -0.000000288 -0.000001641 0.000001670 34 1 0.000000096 -0.000003157 0.000000733 35 1 0.000000444 0.000002210 -0.000002615 36 1 0.000000632 0.000001349 -0.000003165 37 1 0.000000912 0.000000720 -0.000004417 38 1 -0.000000506 0.000001372 0.000001877 39 1 -0.000000299 0.000002593 0.000000467 40 1 0.000000381 -0.000002917 -0.000001029 41 1 -0.000000253 0.000002754 0.000000188 42 1 -0.000000403 -0.000004230 0.000003134 43 1 0.000000605 -0.000003433 -0.000001718 44 1 -0.000001362 0.000000427 0.000006206 45 1 0.000000368 -0.000001648 -0.000001315 46 1 -0.000000080 0.000002899 -0.000000528 47 1 0.000000052 0.000000321 -0.000000736 48 1 -0.000000390 0.000004907 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000086 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= 9.09D-12 DEPred=-1.21D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00253 0.00368 0.00426 0.00629 Eigenvalues --- 0.00840 0.01003 0.01297 0.01439 0.01608 Eigenvalues --- 0.01749 0.01868 0.01935 0.02118 0.02121 Eigenvalues --- 0.02180 0.02187 0.02205 0.02225 0.02230 Eigenvalues --- 0.02235 0.02242 0.02256 0.02272 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02537 0.02570 0.02623 0.03271 0.04043 Eigenvalues --- 0.04821 0.04961 0.05185 0.05416 0.05585 Eigenvalues --- 0.05674 0.05749 0.06017 0.06421 0.06478 Eigenvalues --- 0.07549 0.08250 0.08651 0.09329 0.12687 Eigenvalues --- 0.14803 0.15366 0.15609 0.15981 0.15989 Eigenvalues --- 0.16001 0.16001 0.16003 0.16003 0.16015 Eigenvalues --- 0.16028 0.16056 0.16075 0.16529 0.17216 Eigenvalues --- 0.18000 0.19514 0.20287 0.21903 0.22162 Eigenvalues --- 0.22653 0.22850 0.23070 0.23956 0.24015 Eigenvalues --- 0.24374 0.24465 0.24741 0.24980 0.25081 Eigenvalues --- 0.25235 0.25880 0.26551 0.26949 0.27606 Eigenvalues --- 0.28536 0.29458 0.29651 0.30384 0.31463 Eigenvalues --- 0.32699 0.33300 0.34446 0.34857 0.34970 Eigenvalues --- 0.35002 0.35044 0.35263 0.35481 0.35883 Eigenvalues --- 0.35930 0.35952 0.35977 0.36020 0.36063 Eigenvalues --- 0.36150 0.36305 0.36475 0.36534 0.36817 Eigenvalues --- 0.37756 0.41749 0.42385 0.42616 0.42965 Eigenvalues --- 0.43582 0.44885 0.45488 0.46353 0.46801 Eigenvalues --- 0.47045 0.47410 0.47966 0.48142 0.48405 Eigenvalues --- 0.48601 0.49662 0.50055 0.51622 0.52425 Eigenvalues --- 0.53524 0.53715 0.55977 0.57488 0.61651 Eigenvalues --- 0.65935 0.67001 1.28644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.24656891D-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: 0.24596 0.75404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 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-0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00001 0.00000 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00001 0.00000 0.00001 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.673648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564550 2.599853 2 9 0 -3.557525 -0.954949 1.730062 3 9 0 -6.923275 -0.957168 -1.512511 4 8 0 -0.782777 0.322827 -1.210377 5 7 0 -2.190306 1.985955 0.815396 6 7 0 1.565140 -1.041407 0.233802 7 7 0 -1.982448 2.729210 -0.292491 8 7 0 -3.806083 3.454700 0.810804 9 7 0 8.666788 0.761370 -1.745562 10 6 0 -1.503946 -0.181643 -0.113379 11 6 0 -0.863045 -1.543067 0.272769 12 6 0 -1.380799 0.813998 1.059563 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774475 -2.470804 -0.935614 15 6 0 0.493389 -1.361059 0.887106 16 6 0 -3.929601 -0.772987 0.443073 17 6 0 -3.407204 -0.213525 -1.795959 18 6 0 2.658290 -0.932642 1.062058 19 6 0 -5.260553 -0.968896 0.133983 20 6 0 -4.733957 -0.399615 -2.159414 21 6 0 -3.286103 2.421703 1.449378 22 6 0 2.398957 -1.179842 2.382904 23 6 0 -5.637165 -0.774505 -1.182768 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976466 3.597021 -0.247341 26 6 0 5.120976 -0.529106 1.253702 27 6 0 4.036755 -0.264982 -0.881336 28 6 0 6.333000 -0.185604 0.687552 29 6 0 5.244085 0.079142 -1.459173 30 6 0 6.400916 0.121015 -0.675747 31 6 0 7.650900 0.474454 -1.265736 32 1 0 -1.516427 -1.984720 1.025799 33 1 0 -0.338445 1.115721 1.144990 34 1 0 -1.705065 0.377096 1.998841 35 1 0 -0.101384 -2.047775 -1.676927 36 1 0 -1.756113 -2.607136 -1.386210 37 1 0 -0.393855 -3.444491 -0.632652 38 1 0 -1.026621 1.258987 -1.300820 39 1 0 -2.679427 0.074213 -2.539689 40 1 0 -5.971774 -1.258443 0.891822 41 1 0 -5.066942 -0.258641 -3.176648 42 1 0 -3.653570 1.968096 2.354577 43 1 0 3.073664 -1.158538 3.221175 44 1 0 -3.098446 4.356333 -1.001413 45 1 0 5.086154 -0.769640 2.306646 46 1 0 3.136913 -0.298962 -1.476858 47 1 0 7.227907 -0.155421 1.291793 48 1 0 5.297842 0.316135 -2.511844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941255 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337413 8.666597 3.075631 4.858657 7 N 5.852344 4.488276 6.284076 2.841198 1.350203 8 N 7.008625 4.511299 5.880413 4.799394 2.183568 9 N 9.328522 12.824178 15.686228 9.474863 11.222059 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883900 6.361732 2.398230 1.445130 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977164 4.290672 16 C 5.210132 1.351995 3.580547 3.719840 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251647 9.921462 4.310581 5.664622 19 C 6.520863 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583732 21 C 5.785914 3.399151 5.780880 4.212626 1.338873 22 C 1.710330 5.996370 10.105832 5.029226 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625947 11.066697 5.110267 6.665803 25 C 6.972075 4.996818 6.157808 4.057099 2.083985 26 C 4.692452 8.701991 12.365240 6.453819 7.744190 27 C 4.963106 8.060307 10.999989 4.866383 6.835342 28 C 6.063484 9.975030 13.459734 7.382068 8.796520 29 C 6.277296 9.418541 12.211529 6.036916 8.004984 30 C 6.748448 10.301270 13.393906 7.206386 8.916871 31 C 8.171240 11.689602 14.646399 8.435222 10.171778 32 H 2.788485 2.392175 6.060766 3.295982 4.032944 33 H 3.236955 3.872010 7.397241 2.524652 2.072518 34 H 3.184658 2.297433 6.429586 3.339557 2.055341 35 H 4.386740 4.974612 6.910475 2.510323 5.181337 36 H 4.820730 3.960551 5.425672 3.092407 5.111954 37 H 3.909474 4.667875 7.042320 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892376 40 H 6.938884 2.573587 2.603255 5.817675 4.983117 41 H 8.298859 5.180637 2.589067 4.749568 5.408296 42 H 5.648147 2.990557 5.848291 4.863873 2.123803 43 H 2.442527 6.799819 11.062871 6.058484 6.586728 44 H 7.925316 5.990110 6.566873 4.655658 3.121571 45 H 4.421454 8.664870 12.603472 6.928729 7.922373 46 H 4.892310 7.451856 10.081761 3.977638 6.233340 47 H 6.760438 10.823903 14.448629 8.405988 9.670324 48 H 7.097879 9.900857 12.327842 6.218344 8.362487 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589551 10.926574 13.013898 0.000000 10 C 3.206091 2.955354 4.401925 10.343941 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578123 2.420345 3.594050 10.431946 1.543457 13 C 4.636085 3.281087 4.147201 11.760142 1.526418 14 C 2.980689 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074046 4.245447 12.876855 2.557954 17 C 5.434107 3.598616 4.517764 12.113390 2.540567 18 C 1.375796 6.064686 7.816651 6.845031 4.389745 19 C 6.826808 4.960226 4.705504 14.159708 3.846174 20 C 6.768900 4.565715 4.953674 13.457308 3.829718 21 C 6.083200 2.197313 1.321075 12.483427 3.520754 22 C 2.309340 6.452529 7.902721 7.752306 4.739248 23 C 7.345141 5.140581 5.021291 14.397177 4.310287 24 C 2.448478 6.838353 8.750746 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076876 4.057655 26 C 3.734517 7.966553 9.785666 4.820134 6.773421 27 C 2.820505 6.748535 8.843613 4.820528 5.594289 28 C 4.865262 8.865850 10.773487 3.501909 7.877768 29 C 4.201955 7.785036 9.922335 3.501764 6.885862 30 C 5.056009 8.788080 10.840024 2.586259 7.930618 31 C 6.448482 9.941454 12.018999 1.159561 9.250383 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017797 2.715225 4.196072 9.464411 2.150590 34 H 3.977657 3.295388 3.911184 11.033746 2.194109 35 H 2.727813 5.317392 7.084550 9.207434 2.809682 36 H 4.013311 5.451976 6.765730 10.959600 2.750764 37 H 3.219195 6.383880 7.831073 10.051024 3.485416 38 H 3.790000 2.022842 4.123775 9.716357 1.926985 39 H 5.191648 3.547491 4.891099 11.394710 2.708172 40 H 7.568697 5.763567 5.187533 15.010760 4.704404 41 H 7.498560 5.172981 5.592714 13.845713 4.699414 42 H 6.386684 3.221632 2.148601 13.040650 3.915746 43 H 3.348696 7.281806 8.626863 7.722536 5.747006 44 H 7.239502 2.096557 2.144254 12.324701 4.891243 45 H 4.094884 8.304372 9.957634 5.620082 7.044975 46 H 2.438863 6.064685 8.217577 5.637022 4.838431 47 H 5.828486 9.780679 11.619521 3.483735 8.844232 48 H 4.828515 7.984428 10.186857 3.483564 7.229436 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400568 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473609 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544058 6.993836 5.289804 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148077 6.641889 8.275837 6.581765 4.716047 27 C 5.193601 5.855013 7.017617 5.293064 4.109040 28 C 7.334699 7.787188 9.377777 7.640223 5.960082 29 C 6.551963 7.125527 8.283536 6.557393 5.490748 30 C 7.512255 8.002913 9.385550 7.633563 6.287919 31 C 8.883954 9.332411 10.683364 8.931431 7.696349 32 H 1.090422 2.802205 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015019 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756101 3.736588 39 H 3.718165 3.897221 2.125150 3.560759 4.885661 40 H 5.153964 5.039861 3.415769 5.641033 6.465979 41 H 5.587574 5.716965 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758210 6.230439 5.516703 43 H 4.933420 5.329700 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334651 6.773817 8.533734 6.910367 4.843383 46 H 4.539676 5.299229 6.185943 4.506529 3.701972 47 H 8.272090 8.666229 10.353248 8.623251 6.853544 48 H 7.011935 7.589932 8.540380 6.864734 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743560 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410687 4.182260 6.836481 4.138221 4.804112 22 C 6.631675 7.218598 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715181 1.466500 9.231237 9.083479 25 C 4.525717 4.135700 7.347302 5.119576 4.766330 26 C 9.090079 9.062553 2.502876 10.450997 10.430045 27 C 8.091660 7.500113 2.474411 9.379035 8.864367 28 C 10.282304 10.051874 3.768529 11.633162 11.429285 29 C 9.407506 8.662786 3.750553 10.676327 10.014034 30 C 10.429313 9.877550 4.258803 11.740248 11.245342 31 C 11.772176 11.092164 5.685481 13.067061 12.447784 32 H 2.762476 3.830729 4.305397 3.980668 4.796940 33 H 4.117803 4.453465 3.630853 5.440121 5.704021 34 H 2.948164 4.200788 4.651005 4.234489 5.202745 35 H 4.557931 3.782472 4.044918 5.573187 4.940644 36 H 3.381483 2.936557 5.318355 4.156431 3.786628 37 H 4.560222 4.568665 4.300816 5.513715 5.517133 38 H 3.949352 2.842645 4.895406 4.994828 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353144 4.695435 7.065725 4.017382 5.210509 43 H 7.544018 8.250232 2.210283 8.889651 9.512394 44 H 5.393262 4.648680 8.085245 5.858488 5.160901 45 H 9.206343 9.448690 2.733146 10.574238 10.794312 46 H 7.338014 6.552449 2.660211 8.576774 7.901051 47 H 11.206770 11.074437 4.640932 12.568369 12.452174 48 H 9.750048 8.750478 4.615133 10.960448 10.063474 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761452 8.800997 0.000000 24 C 7.896169 2.531850 9.738073 0.000000 25 C 2.087128 7.657139 5.202363 8.122371 0.000000 26 C 8.912045 3.017937 11.033322 1.399094 9.211222 27 C 8.140931 3.764918 9.692017 1.398718 8.031331 28 C 9.995278 4.397661 12.129705 2.417545 10.091998 29 C 9.311894 4.943819 10.918182 2.418290 9.023384 30 C 10.180749 5.202235 12.081987 2.792497 10.010066 31 C 11.435981 6.605465 13.346888 4.219194 11.123329 32 H 4.767362 4.221349 4.829375 5.677516 5.908336 33 H 3.238353 3.780926 6.088336 4.661789 3.880025 34 H 2.642349 4.406194 5.187507 5.937284 4.126708 35 H 6.316048 4.846363 5.701779 4.825973 6.494116 36 H 5.972491 5.788608 4.296800 6.344104 6.424784 37 H 6.863832 4.692761 5.909632 5.329513 7.510076 38 H 3.744430 5.590375 5.040450 5.599353 3.221508 39 H 4.668128 7.182935 3.363000 7.318863 4.213463 40 H 4.589899 8.502860 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740746 5.274189 42 H 1.077115 6.822272 4.895847 8.238258 3.143541 43 H 7.510262 1.076282 9.768353 2.937915 8.440972 44 H 3.128000 8.504367 5.727432 8.732390 1.077059 45 H 9.000793 2.719395 11.276772 2.156605 9.518215 46 H 7.564391 4.027193 8.791875 2.139454 7.352808 47 H 10.826394 5.055563 13.115517 3.397027 10.980846 48 H 9.685496 5.882180 11.069341 3.398071 9.184572 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060070 7.492605 8.367418 33 H 5.702854 5.015447 6.812553 6.246663 7.051489 34 H 6.926129 6.455709 8.163737 7.767710 8.539667 35 H 6.178024 4.575533 7.103502 5.757189 6.927186 36 H 7.653868 6.268803 8.694714 7.498278 8.630451 37 H 6.516990 5.459067 7.590379 6.699663 7.673565 38 H 6.893171 5.304359 7.759155 6.382700 7.540159 39 H 8.694831 6.926203 9.576347 7.996848 9.269795 40 H 11.122589 10.212820 12.353144 11.537409 12.547654 41 H 11.112823 9.388599 12.037278 10.458542 11.743526 42 H 9.189156 8.637063 10.351279 9.863118 10.662422 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824050 8.501886 10.603489 9.386252 10.405856 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369734 3.318822 0.000000 34 H 9.909642 2.561361 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719790 4.512961 1.770743 37 H 8.970897 2.478217 4.894754 4.821676 1.768294 38 H 8.712984 4.021778 2.544818 3.482210 3.454302 39 H 10.416276 4.278373 4.487961 4.651814 3.448695 40 H 13.900907 4.516143 6.118426 4.701626 6.456237 41 H 12.881479 5.765940 6.551650 6.204198 5.486979 42 H 11.963639 4.685913 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596225 5.166093 5.904496 44 H 11.431854 6.842610 4.767202 5.174685 7.102908 45 H 4.570296 6.834549 5.859206 6.894229 6.664310 46 H 4.584629 5.546047 4.577502 5.998524 3.685776 47 H 2.667699 8.937587 7.673789 8.976718 8.130978 48 H 2.667345 8.015180 6.766056 8.330108 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792656 0.000000 39 H 3.061479 4.608894 2.381230 0.000000 40 H 4.977971 6.181910 5.966546 4.938703 0.000000 41 H 4.436518 6.201556 4.705967 2.493339 4.286114 42 H 6.206978 6.988947 4.556932 5.337564 4.233707 43 H 6.830313 5.665796 6.565455 8.234396 9.341082 44 H 7.102099 8.264602 3.738402 4.569291 6.585291 45 H 7.989379 6.769401 7.382083 9.192567 11.158782 46 H 5.410877 4.803473 4.448956 5.924414 9.460414 47 H 9.689954 8.521310 8.766950 10.624888 13.251725 48 H 7.718215 7.075951 6.508025 7.980985 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468768 0.000000 44 H 5.468510 4.156261 9.291878 0.000000 45 H 11.550454 9.158617 2.244487 10.208160 0.000000 46 H 8.378195 8.119735 4.776440 7.795994 4.282053 47 H 13.082084 11.137566 4.688976 11.499925 2.448326 48 H 10.401975 10.321764 6.323697 9.439400 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196840220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798676948 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2250 2035. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 -0.000003243 -0.000002025 2 9 0.000000418 -0.000003353 -0.000000775 3 9 0.000000166 0.000000008 -0.000000507 4 8 -0.000000214 0.000001349 0.000000655 5 7 -0.000000634 -0.000001686 0.000003048 6 7 0.000000179 0.000000115 -0.000001360 7 7 -0.000000777 0.000000026 0.000003753 8 7 -0.000000871 -0.000002302 0.000005279 9 7 -0.000000396 0.000004830 0.000000369 10 6 0.000000076 -0.000000303 -0.000000015 11 6 0.000000494 -0.000000645 -0.000001831 12 6 -0.000000077 -0.000001971 0.000001343 13 6 0.000000113 -0.000000180 -0.000000132 14 6 0.000000613 0.000001037 -0.000003091 15 6 0.000000507 -0.000001022 -0.000001781 16 6 0.000000172 -0.000001759 -0.000000498 17 6 -0.000000209 0.000001406 0.000000046 18 6 0.000000345 -0.000000628 -0.000001437 19 6 0.000000206 -0.000001714 -0.000000736 20 6 -0.000000117 0.000001488 0.000000073 21 6 -0.000000836 -0.000002803 0.000003722 22 6 0.000000521 -0.000002502 -0.000001593 23 6 0.000000091 -0.000000054 -0.000000437 24 6 0.000000242 0.000000515 -0.000000977 25 6 -0.000001024 -0.000000681 0.000005079 26 6 0.000000196 -0.000000186 -0.000001014 27 6 -0.000000027 0.000002327 -0.000000597 28 6 0.000000061 0.000000928 -0.000000681 29 6 -0.000000154 0.000003438 -0.000000210 30 6 -0.000000083 0.000002772 -0.000000363 31 6 -0.000000340 0.000003887 0.000000115 32 1 0.000000628 -0.000001809 -0.000002376 33 1 -0.000000242 -0.000001610 0.000001649 34 1 0.000000024 -0.000003164 0.000000800 35 1 0.000000404 0.000002191 -0.000002578 36 1 0.000000603 0.000001332 -0.000003187 37 1 0.000000907 0.000000732 -0.000004427 38 1 -0.000000524 0.000001451 0.000001915 39 1 -0.000000269 0.000002603 0.000000483 40 1 0.000000426 -0.000002928 -0.000001008 41 1 -0.000000230 0.000002759 0.000000256 42 1 -0.000000352 -0.000004184 0.000003017 43 1 0.000000618 -0.000003411 -0.000001665 44 1 -0.000001383 0.000000436 0.000006218 45 1 0.000000399 -0.000001582 -0.000001353 46 1 -0.000000072 0.000002850 -0.000000546 47 1 0.000000146 0.000000389 -0.000000701 48 1 -0.000000348 0.000004852 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 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= -3.18D-11 DEPred=-4.67D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00229 0.00317 0.00390 0.00618 Eigenvalues --- 0.00835 0.01000 0.01305 0.01413 0.01608 Eigenvalues --- 0.01746 0.01866 0.01934 0.02118 0.02121 Eigenvalues --- 0.02180 0.02188 0.02201 0.02226 0.02232 Eigenvalues --- 0.02235 0.02244 0.02256 0.02270 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02536 0.02557 0.02614 0.03273 0.04059 Eigenvalues --- 0.04875 0.04966 0.05189 0.05380 0.05582 Eigenvalues --- 0.05672 0.05751 0.05984 0.06464 0.06512 Eigenvalues --- 0.07545 0.08302 0.08629 0.09372 0.12657 Eigenvalues --- 0.14803 0.15436 0.15613 0.15979 0.15995 Eigenvalues --- 0.15999 0.16002 0.16002 0.16003 0.16013 Eigenvalues --- 0.16020 0.16047 0.16076 0.16496 0.17228 Eigenvalues --- 0.18084 0.19679 0.20461 0.21972 0.22179 Eigenvalues --- 0.22762 0.22910 0.23088 0.23974 0.24098 Eigenvalues --- 0.24338 0.24568 0.24743 0.24973 0.25076 Eigenvalues --- 0.25233 0.25884 0.26488 0.26984 0.27736 Eigenvalues --- 0.28545 0.29498 0.29662 0.30519 0.31662 Eigenvalues --- 0.32701 0.33394 0.34478 0.34834 0.34970 Eigenvalues --- 0.34997 0.35032 0.35286 0.35426 0.35848 Eigenvalues --- 0.35932 0.35951 0.35988 0.36018 0.36057 Eigenvalues --- 0.36144 0.36327 0.36473 0.36537 0.36801 Eigenvalues --- 0.37737 0.41658 0.42447 0.42514 0.42976 Eigenvalues --- 0.43589 0.44954 0.45655 0.46361 0.46798 Eigenvalues --- 0.47037 0.47422 0.47901 0.48178 0.48412 Eigenvalues --- 0.48550 0.49613 0.50015 0.51633 0.52550 Eigenvalues --- 0.53441 0.53706 0.55980 0.57492 0.61742 Eigenvalues --- 0.65949 0.66982 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.13612146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65059 0.34941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04399 0.00000 -0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A54 1.92596 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0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A76 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 -0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 -0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 0.00000 2.09527 A84 3.14181 -0.00000 -0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 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0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.622757D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564556 2.599847 2 9 0 -3.557524 -0.954951 1.730062 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782779 0.322828 -1.210379 5 7 0 -2.190304 1.985953 0.815399 6 7 0 1.565140 -1.041408 0.233798 7 7 0 -1.982448 2.729210 -0.292487 8 7 0 -3.806079 3.454701 0.810814 9 7 0 8.666791 0.761370 -1.745556 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863046 -1.543068 0.272763 12 6 0 -1.380797 0.813995 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470802 -0.935621 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213522 -1.795958 18 6 0 2.658289 -0.932643 1.062055 19 6 0 -5.260554 -0.968895 0.133984 20 6 0 -4.733961 -0.399611 -2.159412 21 6 0 -3.286099 2.421702 1.449385 22 6 0 2.398955 -1.179846 2.382900 23 6 0 -5.637167 -0.774502 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976465 3.597021 -0.247335 26 6 0 5.120970 -0.529083 1.253708 27 6 0 4.036761 -0.265005 -0.881341 28 6 0 6.332995 -0.185581 0.687559 29 6 0 5.244091 0.079120 -1.459177 30 6 0 6.400917 0.121016 -0.675745 31 6 0 7.650902 0.474455 -1.265732 32 1 0 -1.516427 -1.984723 1.025792 33 1 0 -0.338443 1.115717 1.144989 34 1 0 -1.705062 0.377092 1.998840 35 1 0 -0.101384 -2.047773 -1.676934 36 1 0 -1.756113 -2.607133 -1.386218 37 1 0 -0.393856 -3.444490 -0.632662 38 1 0 -1.026622 1.258989 -1.300821 39 1 0 -2.679431 0.074216 -2.539689 40 1 0 -5.971773 -1.258443 0.891824 41 1 0 -5.066947 -0.258635 -3.176646 42 1 0 -3.653563 1.968094 2.354585 43 1 0 3.073662 -1.158545 3.221172 44 1 0 -3.098447 4.356334 -1.001405 45 1 0 5.086144 -0.769598 2.306655 46 1 0 3.136923 -0.299001 -1.476868 47 1 0 7.227898 -0.155380 1.291805 48 1 0 5.297853 0.316095 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518756 4.240062 6.279761 0.000000 5 N 4.941253 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852343 4.488275 6.284075 2.841198 1.350203 8 N 7.008622 4.511300 5.880417 4.799395 2.183568 9 N 9.328522 12.824178 15.686233 9.474866 11.222058 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411427 2.822564 14 C 3.954061 4.141138 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127278 4.583732 21 C 5.785910 3.399152 5.780883 4.212627 1.338873 22 C 1.710330 5.996367 10.105831 5.029226 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665800 25 C 6.972073 4.996817 6.157807 4.057099 2.083985 26 C 4.692452 8.701985 12.365238 6.453815 7.744175 27 C 4.963107 8.060310 10.999996 4.866392 6.835354 28 C 6.063484 9.975024 13.459733 7.382066 8.796507 29 C 6.277297 9.418544 12.211536 6.036924 8.004995 30 C 6.748448 10.301269 13.393910 7.206389 8.916870 31 C 8.171240 11.689601 14.646404 8.435225 10.171778 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236954 3.872010 7.397241 2.524651 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092405 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749569 5.408297 42 H 5.648143 2.990560 5.848296 4.863874 2.123803 43 H 2.442527 6.799815 11.062869 6.058486 6.586725 44 H 7.925315 5.990109 6.566872 4.655659 3.121571 45 H 4.421453 8.664860 12.603467 6.928721 7.922348 46 H 4.892312 7.451864 10.081770 3.977656 6.233366 47 H 6.760437 10.823895 14.448627 8.405983 9.670305 48 H 7.097880 9.900863 12.327852 6.218357 8.362507 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926577 13.013898 0.000000 10 C 3.206091 2.955353 4.401926 10.343943 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431945 1.543457 13 C 4.636086 3.281087 4.147203 11.760145 1.526418 14 C 2.980689 5.377076 6.881297 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074045 4.245449 12.876856 2.557954 17 C 5.434108 3.598615 4.517767 12.113396 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705507 14.159711 3.846174 20 C 6.768901 4.565715 4.953678 13.457314 3.829719 21 C 6.083198 2.197313 1.321075 12.483426 3.520755 22 C 2.309340 6.452527 7.902716 7.752305 4.739247 23 C 7.345142 5.140580 5.021295 14.397181 4.310287 24 C 2.448478 6.838352 8.750742 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076878 4.057655 26 C 3.734518 7.966539 9.785647 4.820134 6.773416 27 C 2.820505 6.748551 8.843626 4.820528 5.594296 28 C 4.865263 8.865839 10.773471 3.501909 7.877765 29 C 4.201956 7.785051 9.922348 3.501764 6.885868 30 C 5.056010 8.788081 10.840022 2.586259 7.930619 31 C 6.448482 9.941456 12.018998 1.159561 9.250385 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017795 2.715225 4.196071 9.464409 2.150590 34 H 3.977654 3.295389 3.911183 11.033743 2.194109 35 H 2.727813 5.317392 7.084552 9.207436 2.809683 36 H 4.013311 5.451974 6.765733 10.959601 2.750763 37 H 3.219196 6.383880 7.831075 10.051025 3.485416 38 H 3.790001 2.022842 4.123777 9.716361 1.926985 39 H 5.191650 3.547491 4.891103 11.394717 2.708173 40 H 7.568696 5.763566 5.187535 15.010762 4.704404 41 H 7.498562 5.172980 5.592718 13.845720 4.699414 42 H 6.386681 3.221632 2.148601 13.040646 3.915748 43 H 3.348696 7.281805 8.626859 7.722536 5.747006 44 H 7.239502 2.096557 2.144254 12.324705 4.891243 45 H 4.094885 8.304347 9.957603 5.620082 7.044966 46 H 2.438862 6.064716 8.217606 5.637022 4.838443 47 H 5.828487 9.780660 11.619496 3.483735 8.844226 48 H 4.828515 7.984453 10.186881 3.483564 7.229446 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641877 8.275833 6.581772 4.716047 27 C 5.193602 5.855022 7.017623 5.293060 4.109040 28 C 7.334700 7.787178 9.377775 7.640229 5.960082 29 C 6.551964 7.125534 8.283543 6.557390 5.490748 30 C 7.512256 8.002911 9.385552 7.633565 6.287919 31 C 8.883955 9.332409 10.683366 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758213 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773797 8.533727 6.910377 4.843383 46 H 4.539676 5.299249 6.185955 4.506518 3.701972 47 H 8.272091 8.666214 10.353244 8.623259 6.853544 48 H 7.011936 7.589946 8.540390 6.864727 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410689 4.182263 6.836476 4.138224 4.804115 22 C 6.631673 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525716 4.135700 7.347300 5.119575 4.766330 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091665 7.500121 2.474412 9.379040 8.864374 28 C 10.282300 10.051874 3.768529 11.633160 11.429286 29 C 9.407512 8.662795 3.750553 10.676332 10.014042 30 C 10.429314 9.877554 4.258803 11.740250 11.245347 31 C 11.772178 11.092169 5.685481 13.067063 12.447790 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440121 5.704021 34 H 2.948163 4.200788 4.651001 4.234488 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381486 2.936557 5.318356 4.156434 3.786629 37 H 4.560223 4.568665 4.300818 5.513717 5.517134 38 H 3.949352 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353148 4.695439 7.065719 4.017386 5.210513 43 H 7.544016 8.250231 2.210283 8.889648 9.512394 44 H 5.393261 4.648680 8.085244 5.858487 5.160900 45 H 9.206335 9.448685 2.733146 10.574231 10.794308 46 H 7.338024 6.552462 2.660211 8.576784 7.901063 47 H 11.206764 11.074435 4.640932 12.568364 12.452173 48 H 9.750056 8.750489 4.615133 10.960457 10.063486 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761455 8.800996 0.000000 24 C 7.896165 2.531850 9.738074 0.000000 25 C 2.087129 7.657137 5.202363 8.122369 0.000000 26 C 8.912027 3.017936 11.033320 1.399095 9.211207 27 C 8.140943 3.764919 9.692023 1.398718 8.031348 28 C 9.995263 4.397660 12.129704 2.417545 10.091985 29 C 9.311905 4.943820 10.918189 2.418290 9.023400 30 C 10.180747 5.202235 12.081990 2.792497 10.010067 31 C 11.435979 6.605465 13.346892 4.219194 11.123330 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661786 3.880025 34 H 2.642349 4.406190 5.187508 5.937280 4.126707 35 H 6.316050 4.846364 5.701782 4.825974 6.494116 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692763 5.909633 5.329515 7.510076 38 H 3.744431 5.590375 5.040451 5.599354 3.221509 39 H 4.668131 7.182935 3.363000 7.318866 4.213463 40 H 4.589901 8.502857 2.156405 9.959574 5.817653 41 H 5.635227 9.353976 2.137014 9.740749 5.274189 42 H 1.077115 6.822265 4.895852 8.238253 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727430 8.732389 1.077059 45 H 9.000764 2.719393 11.276767 2.156605 9.518187 46 H 7.564416 4.027195 8.791885 2.139454 7.352840 47 H 10.826371 5.055562 13.115514 3.397027 10.980824 48 H 9.685516 5.882181 11.069351 3.398071 9.184599 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015457 6.812541 6.246671 7.051487 34 H 6.926116 6.455715 8.163726 7.767715 8.539664 35 H 6.178030 4.575529 7.103507 5.757186 6.927188 36 H 7.653873 6.268800 8.694719 7.498276 8.630452 37 H 6.517001 5.459060 7.590389 6.699657 7.673567 38 H 6.893164 5.304372 7.759150 6.382712 7.540162 39 H 8.694831 6.926212 9.576349 7.996858 9.269800 40 H 11.122585 10.212825 12.353141 11.537413 12.547655 41 H 11.112823 9.388608 12.037280 10.458551 11.743532 42 H 9.189138 8.637072 10.351263 9.863126 10.662418 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824035 8.501904 10.603476 9.386270 10.405859 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909640 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970899 2.478217 4.894753 4.821676 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278372 4.487961 4.651815 3.448697 40 H 13.900908 4.516142 6.118426 4.701626 6.456240 41 H 12.881486 5.765939 6.551650 6.204199 5.486982 42 H 11.963635 4.685915 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596223 5.166089 5.904496 44 H 11.431857 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834551 5.859183 6.894209 6.664319 46 H 4.584628 5.546047 4.577524 5.998539 3.685764 47 H 2.667699 8.937588 7.673771 8.976703 8.130986 48 H 2.667345 8.015180 6.766071 8.330119 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608894 2.381230 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337567 4.233711 43 H 6.830313 5.665797 6.565456 8.234397 9.341078 44 H 7.102098 8.264602 3.738403 4.569291 6.585289 45 H 7.989388 6.769419 7.382069 9.192563 11.158774 46 H 5.410868 4.803456 4.448981 5.924428 9.460422 47 H 9.689962 8.521324 8.766941 10.624887 13.251719 48 H 7.718209 7.075939 6.508044 7.980999 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550451 9.158587 2.244483 10.208132 0.000000 46 H 8.378207 8.119757 4.776442 7.796027 4.282053 47 H 13.082084 11.137541 4.688974 11.499903 2.448325 48 H 10.401988 10.321781 6.323698 9.439430 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196425937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798262687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000682 -0.000003289 -0.000002009 2 9 0.000000404 -0.000003348 -0.000000824 3 9 0.000000097 0.000000003 -0.000000536 4 8 -0.000000255 0.000001383 0.000000617 5 7 -0.000000475 -0.000001732 0.000002989 6 7 0.000000335 0.000000134 -0.000001396 7 7 -0.000000975 -0.000000343 0.000003877 8 7 -0.000001090 -0.000002306 0.000004894 9 7 -0.000000431 0.000004834 0.000000388 10 6 -0.000000010 -0.000000262 0.000000038 11 6 0.000000455 -0.000000652 -0.000001859 12 6 -0.000000182 -0.000001804 0.000001326 13 6 0.000000057 -0.000000221 -0.000000125 14 6 0.000000599 0.000001030 -0.000003084 15 6 0.000000412 -0.000001026 -0.000001710 16 6 0.000000254 -0.000001718 -0.000000561 17 6 -0.000000112 0.000001402 0.000000165 18 6 0.000000379 -0.000000680 -0.000001318 19 6 0.000000249 -0.000001712 -0.000000700 20 6 -0.000000102 0.000001504 0.000000009 21 6 -0.000000522 -0.000002810 0.000003650 22 6 0.000000510 -0.000002434 -0.000001695 23 6 0.000000111 -0.000000074 -0.000000356 24 6 0.000000137 0.000000486 -0.000000986 25 6 -0.000000956 -0.000000343 0.000005394 26 6 0.000000231 -0.000000192 -0.000001035 27 6 -0.000000050 0.000002331 -0.000000551 28 6 0.000000083 0.000000900 -0.000000643 29 6 -0.000000233 0.000003467 -0.000000262 30 6 -0.000000151 0.000002741 -0.000000236 31 6 -0.000000144 0.000003925 0.000000009 32 1 0.000000643 -0.000001820 -0.000002378 33 1 -0.000000243 -0.000001637 0.000001645 34 1 0.000000042 -0.000003155 0.000000794 35 1 0.000000415 0.000002200 -0.000002587 36 1 0.000000596 0.000001331 -0.000003190 37 1 0.000000915 0.000000716 -0.000004422 38 1 -0.000000512 0.000001433 0.000001898 39 1 -0.000000271 0.000002606 0.000000462 40 1 0.000000421 -0.000002925 -0.000001013 41 1 -0.000000236 0.000002758 0.000000238 42 1 -0.000000399 -0.000004219 0.000003113 43 1 0.000000582 -0.000003409 -0.000001694 44 1 -0.000001387 0.000000416 0.000006216 45 1 0.000000403 -0.000001613 -0.000001350 46 1 -0.000000071 0.000002878 -0.000000547 47 1 0.000000136 0.000000361 -0.000000723 48 1 -0.000000340 0.000004887 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000023 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= 3.27D-11 DEPred=-9.62D-12 R=-3.40D+00 Trust test=-3.40D+00 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00256 0.00353 0.00384 0.00630 Eigenvalues --- 0.00836 0.01002 0.01300 0.01424 0.01609 Eigenvalues --- 0.01751 0.01866 0.01938 0.02118 0.02121 Eigenvalues --- 0.02180 0.02188 0.02204 0.02225 0.02230 Eigenvalues --- 0.02235 0.02243 0.02256 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02488 Eigenvalues --- 0.02535 0.02558 0.02624 0.03272 0.04036 Eigenvalues --- 0.04857 0.04964 0.05184 0.05413 0.05589 Eigenvalues --- 0.05673 0.05751 0.05995 0.06451 0.06500 Eigenvalues --- 0.07567 0.08262 0.08651 0.09345 0.12677 Eigenvalues --- 0.14799 0.15416 0.15606 0.15982 0.15993 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16016 Eigenvalues --- 0.16030 0.16047 0.16076 0.16559 0.17231 Eigenvalues --- 0.18002 0.19656 0.20304 0.21927 0.22182 Eigenvalues --- 0.22647 0.22858 0.23097 0.23954 0.24075 Eigenvalues --- 0.24353 0.24482 0.24746 0.24976 0.25079 Eigenvalues --- 0.25238 0.25889 0.26519 0.26940 0.27599 Eigenvalues --- 0.28490 0.29417 0.29606 0.30400 0.31479 Eigenvalues --- 0.32722 0.33374 0.34430 0.34866 0.34972 Eigenvalues --- 0.35002 0.35041 0.35271 0.35466 0.35889 Eigenvalues --- 0.35933 0.35946 0.35979 0.36019 0.36061 Eigenvalues --- 0.36149 0.36312 0.36497 0.36533 0.36821 Eigenvalues --- 0.37662 0.41675 0.42445 0.42485 0.42972 Eigenvalues --- 0.43580 0.44859 0.45466 0.46357 0.46963 Eigenvalues --- 0.47113 0.47417 0.48031 0.48166 0.48413 Eigenvalues --- 0.48574 0.49824 0.49942 0.51637 0.52386 Eigenvalues --- 0.53473 0.53715 0.55946 0.57480 0.61391 Eigenvalues --- 0.65906 0.67079 1.28647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.10781896D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77782 0.22218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 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0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.694296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564551 2.599849 2 9 0 -3.557524 -0.954953 1.730061 3 9 0 -6.923276 -0.957165 -1.512510 4 8 0 -0.782778 0.322830 -1.210377 5 7 0 -2.190307 1.985953 0.815400 6 7 0 1.565141 -1.041407 0.233799 7 7 0 -1.982450 2.729211 -0.292486 8 7 0 -3.806085 3.454698 0.810812 9 7 0 8.666791 0.761365 -1.745560 10 6 0 -1.503946 -0.181643 -0.113380 11 6 0 -0.863045 -1.543067 0.272765 12 6 0 -1.380799 0.813996 1.059564 13 6 0 -2.968587 -0.394122 -0.487054 14 6 0 -0.774475 -2.470801 -0.935619 15 6 0 0.493389 -1.361059 0.887103 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407205 -0.213521 -1.795958 18 6 0 2.658290 -0.932642 1.062056 19 6 0 -5.260553 -0.968897 0.133982 20 6 0 -4.733959 -0.399611 -2.159413 21 6 0 -3.286104 2.421700 1.449383 22 6 0 2.398956 -1.179842 2.382902 23 6 0 -5.637165 -0.774503 -1.182767 24 6 0 3.955670 -0.572923 0.480651 25 6 0 -2.976467 3.597022 -0.247334 26 6 0 5.120972 -0.529087 1.253706 27 6 0 4.036760 -0.265002 -0.881341 28 6 0 6.332997 -0.185587 0.687557 29 6 0 5.244091 0.079121 -1.459177 30 6 0 6.400918 0.121013 -0.675746 31 6 0 7.650903 0.474450 -1.265735 32 1 0 -1.516426 -1.984722 1.025794 33 1 0 -0.338445 1.115720 1.144991 34 1 0 -1.705064 0.377093 1.998842 35 1 0 -0.101383 -2.047771 -1.676932 36 1 0 -1.756112 -2.607132 -1.386216 37 1 0 -0.393854 -3.444489 -0.632660 38 1 0 -1.026622 1.258990 -1.300818 39 1 0 -2.679429 0.074218 -2.539688 40 1 0 -5.971773 -1.258446 0.891822 41 1 0 -5.066944 -0.258634 -3.176647 42 1 0 -3.653570 1.968091 2.354582 43 1 0 3.073662 -1.158539 3.221173 44 1 0 -3.098449 4.356335 -1.001404 45 1 0 5.086147 -0.769605 2.306653 46 1 0 3.136922 -0.298995 -1.476867 47 1 0 7.227901 -0.155389 1.291802 48 1 0 5.297852 0.316098 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433277 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941253 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666598 3.075632 4.858658 7 N 5.852342 4.488276 6.284075 2.841198 1.350203 8 N 7.008622 4.511299 5.880412 4.799394 2.183568 9 N 9.328522 12.824180 15.686232 9.474867 11.222064 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141137 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290672 16 C 5.210130 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251646 9.921462 4.310582 5.664621 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785911 3.399152 5.780879 4.212626 1.338873 22 C 1.710330 5.996368 10.105831 5.029225 5.791429 23 C 7.462258 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625947 11.066698 5.110268 6.665804 25 C 6.972072 4.996818 6.157808 4.057100 2.083985 26 C 4.692452 8.701987 12.365239 6.453816 7.744182 27 C 4.963107 8.060311 10.999994 4.866391 6.835356 28 C 6.063484 9.975027 13.459733 7.382067 8.796513 29 C 6.277297 9.418545 12.211534 6.036924 8.004997 30 C 6.748448 10.301271 13.393909 7.206390 8.916875 31 C 8.171240 11.689603 14.646403 8.435225 10.171783 32 H 2.788485 2.392174 6.060766 3.295982 4.032944 33 H 3.236953 3.872010 7.397240 2.524652 2.072518 34 H 3.184655 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974612 6.910476 2.510323 5.181337 36 H 4.820730 3.960551 5.425673 3.092406 5.111954 37 H 3.909476 4.667874 7.042320 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938882 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408295 42 H 5.648144 2.990557 5.848290 4.863873 2.123803 43 H 2.442527 6.799816 11.062870 6.058484 6.586725 44 H 7.925314 5.990111 6.566873 4.655659 3.121571 45 H 4.421454 8.664864 12.603469 6.928723 7.922355 46 H 4.892311 7.451864 10.081768 3.977654 6.233365 47 H 6.760438 10.823898 14.448627 8.405984 9.670312 48 H 7.097880 9.900863 12.327849 6.218356 8.362508 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589552 10.926581 13.013905 0.000000 10 C 3.206091 2.955354 4.401925 10.343944 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578124 2.420345 3.594050 10.431950 1.543457 13 C 4.636086 3.281087 4.147200 11.760146 1.526418 14 C 2.980689 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245447 12.876857 2.557954 17 C 5.434108 3.598615 4.517763 12.113395 2.540567 18 C 1.375796 6.064686 7.816650 6.845031 4.389745 19 C 6.826809 4.960226 4.705504 14.159711 3.846174 20 C 6.768901 4.565714 4.953673 13.457312 3.829718 21 C 6.083201 2.197313 1.321075 12.483433 3.520754 22 C 2.309340 6.452527 7.902718 7.752306 4.739247 23 C 7.345142 5.140580 5.021290 14.397181 4.310287 24 C 2.448478 6.838355 8.750747 5.378755 5.505759 25 C 6.509433 1.320305 1.352107 12.076883 4.057656 26 C 3.734518 7.966544 9.785656 4.820134 6.773418 27 C 2.820505 6.748552 8.843629 4.820528 5.594296 28 C 4.865263 8.865844 10.773479 3.501909 7.877766 29 C 4.201955 7.785052 9.922351 3.501764 6.885868 30 C 5.056010 8.788085 10.840029 2.586259 7.930620 31 C 6.448482 9.941460 12.019005 1.159561 9.250386 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464414 2.150590 34 H 3.977657 3.295389 3.911184 11.033748 2.194109 35 H 2.727813 5.317392 7.084550 9.207434 2.809682 36 H 4.013311 5.451975 6.765730 10.959600 2.750763 37 H 3.219194 6.383880 7.831073 10.051022 3.485416 38 H 3.790002 2.022842 4.123776 9.716362 1.926985 39 H 5.191649 3.547490 4.891098 11.394715 2.708172 40 H 7.568697 5.763566 5.187532 15.010763 4.704404 41 H 7.498562 5.172979 5.592712 13.845718 4.699414 42 H 6.386684 3.221632 2.148601 13.040654 3.915746 43 H 3.348696 7.281804 8.626861 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324709 4.891244 45 H 4.094885 8.304354 9.957613 5.620082 7.044968 46 H 2.438862 6.064714 8.217605 5.637022 4.838442 47 H 5.828486 9.780667 11.619506 3.483735 8.844228 48 H 4.828515 7.984453 10.186882 3.483564 7.229445 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400568 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712426 4.803991 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473607 6.137142 4.769677 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544059 6.993837 5.289804 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148078 6.641882 8.275834 6.581770 4.716047 27 C 5.193602 5.855024 7.017623 5.293059 4.109040 28 C 7.334700 7.787183 9.377776 7.640227 5.960082 29 C 6.551964 7.125537 8.283542 6.557389 5.490748 30 C 7.512256 8.002915 9.385552 7.633563 6.287919 31 C 8.883955 9.332414 10.683367 8.931431 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885662 40 H 5.153964 5.039861 3.415769 5.641033 6.465979 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944615 2.859107 3.758210 6.230439 5.516703 43 H 4.933420 5.329698 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334652 6.773803 8.533728 6.910375 4.843383 46 H 4.539676 5.299248 6.185953 4.506519 3.701972 47 H 8.272091 8.666219 10.353245 8.623256 6.853544 48 H 7.011935 7.589947 8.540389 6.864726 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182260 6.836480 4.138221 4.804111 22 C 6.631673 7.218597 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135700 7.347302 5.119577 4.766329 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091664 7.500120 2.474412 9.379040 8.864373 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407511 8.662793 3.750553 10.676331 10.014040 30 C 10.429315 9.877553 4.258803 11.740250 11.245345 31 C 11.772178 11.092168 5.685481 13.067064 12.447788 32 H 2.762476 3.830729 4.305397 3.980668 4.796940 33 H 4.117803 4.453465 3.630852 5.440120 5.704021 34 H 2.948164 4.200788 4.651004 4.234489 5.202745 35 H 4.557932 3.782473 4.044918 5.573187 4.940645 36 H 3.381484 2.936558 5.318355 4.156431 3.786628 37 H 4.560222 4.568665 4.300816 5.513715 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353144 4.695435 7.065724 4.017381 5.210508 43 H 7.544017 8.250231 2.210283 8.889649 9.512393 44 H 5.393263 4.648680 8.085245 5.858488 5.160900 45 H 9.206337 9.448686 2.733146 10.574233 10.794309 46 H 7.338023 6.552459 2.660211 8.576782 7.901060 47 H 11.206766 11.074435 4.640932 12.568366 12.452173 48 H 9.750055 8.750487 4.615133 10.960455 10.063483 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761451 8.800996 0.000000 24 C 7.896170 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202363 8.122373 0.000000 26 C 8.912035 3.017936 11.033321 1.399095 9.211212 27 C 8.140945 3.764919 9.692022 1.398718 8.031348 28 C 9.995271 4.397661 12.129705 2.417545 10.091991 29 C 9.311908 4.943820 10.918188 2.418290 9.023401 30 C 10.180753 5.202235 12.081989 2.792497 10.010072 31 C 11.435985 6.605465 13.346892 4.219194 11.123335 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661790 3.880025 34 H 2.642350 4.406192 5.187507 5.937284 4.126708 35 H 6.316048 4.846364 5.701780 4.825974 6.494117 36 H 5.972491 5.788609 4.296800 6.344104 6.424784 37 H 6.863832 4.692763 5.909632 5.329513 7.510076 38 H 3.744431 5.590374 5.040450 5.599355 3.221509 39 H 4.668128 7.182934 3.363000 7.318865 4.213463 40 H 4.589898 8.502859 2.156405 9.959575 5.817654 41 H 5.635223 9.353976 2.137014 9.740748 5.274188 42 H 1.077115 6.822269 4.895846 8.238258 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440970 44 H 3.128000 8.504365 5.727431 8.732392 1.077059 45 H 9.000773 2.719394 11.276768 2.156605 9.518194 46 H 7.564416 4.027194 8.791883 2.139454 7.352838 47 H 10.826381 5.055563 13.115515 3.397027 10.980831 48 H 9.685517 5.882180 11.069349 3.398071 9.184599 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702846 5.015460 6.812547 6.246675 7.051492 34 H 6.926122 6.455717 8.163731 7.767718 8.539669 35 H 6.178029 4.575529 7.103506 5.757185 6.927187 36 H 7.653872 6.268799 8.694717 7.498275 8.630451 37 H 6.516997 5.459059 7.590385 6.699655 7.673564 38 H 6.893166 5.304371 7.759152 6.382712 7.540163 39 H 8.694831 6.926210 9.576348 7.996855 9.269799 40 H 11.122587 10.212824 12.353143 11.537413 12.547656 41 H 11.112822 9.388605 12.037279 10.458548 11.743530 42 H 9.189147 8.637076 10.351272 9.863130 10.662425 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824040 8.501904 10.603482 9.386271 10.405862 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369737 3.318823 0.000000 34 H 9.909644 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970896 2.478217 4.894754 4.821676 1.768294 38 H 8.712988 4.021778 2.544818 3.482210 3.454302 39 H 10.416280 4.278373 4.487961 4.651814 3.448696 40 H 13.900909 4.516142 6.118426 4.701626 6.456238 41 H 12.881484 5.765940 6.551649 6.204198 5.486980 42 H 11.963643 4.685913 3.630385 2.540571 6.708076 43 H 6.614388 5.154724 4.596223 5.166090 5.904497 44 H 11.431861 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834550 5.859190 6.894215 6.664317 46 H 4.584628 5.546047 4.577525 5.998539 3.685765 47 H 2.667699 8.937588 7.673778 8.976709 8.130984 48 H 2.667345 8.015180 6.766073 8.330121 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061479 4.608894 2.381229 0.000000 40 H 4.977972 6.181910 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206978 6.988947 4.556932 5.337563 4.233707 43 H 6.830313 5.665798 6.565454 8.234396 9.341080 44 H 7.102099 8.264602 3.738403 4.569290 6.585291 45 H 7.989386 6.769415 7.382072 9.192564 11.158777 46 H 5.410868 4.803456 4.448978 5.924425 9.460420 47 H 9.689960 8.521319 8.766943 10.624887 13.251721 48 H 7.718209 7.075938 6.508043 7.980996 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468765 0.000000 44 H 5.468510 4.156261 9.291875 0.000000 45 H 11.550451 9.158598 2.244484 10.208139 0.000000 46 H 8.378204 8.119757 4.776442 7.796025 4.282053 47 H 13.082084 11.137552 4.688975 11.499910 2.448325 48 H 10.401984 10.321783 6.323698 9.439430 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196066154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797902883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2434 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1598 1394. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000679 -0.000003201 -0.000002019 2 9 0.000000397 -0.000003333 -0.000000855 3 9 0.000000080 0.000000001 -0.000000536 4 8 -0.000000205 0.000001400 0.000000628 5 7 -0.000000511 -0.000001792 0.000002907 6 7 0.000000352 0.000000191 -0.000001452 7 7 -0.000000705 -0.000000188 0.000004213 8 7 -0.000000761 -0.000001912 0.000005178 9 7 -0.000000348 0.000004849 0.000000349 10 6 -0.000000050 -0.000000285 0.000000058 11 6 0.000000414 -0.000000610 -0.000001875 12 6 -0.000000233 -0.000001716 0.000001338 13 6 -0.000000020 -0.000000258 -0.000000111 14 6 0.000000599 0.000001002 -0.000003099 15 6 0.000000396 -0.000001114 -0.000001678 16 6 0.000000259 -0.000001731 -0.000000607 17 6 -0.000000067 0.000001392 0.000000224 18 6 0.000000326 -0.000000634 -0.000001246 19 6 0.000000315 -0.000001700 -0.000000660 20 6 -0.000000111 0.000001502 -0.000000015 21 6 -0.000000538 -0.000003019 0.000003512 22 6 0.000000529 -0.000002540 -0.000001691 23 6 0.000000087 -0.000000070 -0.000000354 24 6 0.000000137 0.000000498 -0.000000990 25 6 -0.000001438 -0.000000716 0.000005027 26 6 0.000000319 -0.000000172 -0.000001031 27 6 -0.000000008 0.000002345 -0.000000639 28 6 0.000000111 0.000000959 -0.000000804 29 6 -0.000000078 0.000003454 -0.000000178 30 6 -0.000000044 0.000002762 -0.000000275 31 6 -0.000000522 0.000003840 0.000000187 32 1 0.000000645 -0.000001808 -0.000002376 33 1 -0.000000252 -0.000001641 0.000001652 34 1 0.000000055 -0.000003166 0.000000765 35 1 0.000000423 0.000002202 -0.000002595 36 1 0.000000611 0.000001336 -0.000003182 37 1 0.000000916 0.000000718 -0.000004422 38 1 -0.000000497 0.000001417 0.000001889 39 1 -0.000000284 0.000002595 0.000000460 40 1 0.000000412 -0.000002922 -0.000001017 41 1 -0.000000246 0.000002758 0.000000222 42 1 -0.000000404 -0.000004206 0.000003110 43 1 0.000000587 -0.000003418 -0.000001706 44 1 -0.000001368 0.000000439 0.000006212 45 1 0.000000389 -0.000001603 -0.000001328 46 1 -0.000000081 0.000002860 -0.000000552 47 1 0.000000090 0.000000374 -0.000000725 48 1 -0.000000359 0.000004864 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000039 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= -6.82D-12 DEPred=-1.69D-12 R= 4.03D+00 Trust test= 4.03D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00249 0.00354 0.00382 0.00624 Eigenvalues --- 0.00837 0.01002 0.01304 0.01418 0.01609 Eigenvalues --- 0.01739 0.01868 0.01937 0.02119 0.02122 Eigenvalues --- 0.02180 0.02188 0.02204 0.02226 0.02231 Eigenvalues --- 0.02235 0.02243 0.02256 0.02270 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02496 Eigenvalues --- 0.02537 0.02563 0.02641 0.03274 0.04048 Eigenvalues --- 0.04884 0.04973 0.05185 0.05389 0.05586 Eigenvalues --- 0.05673 0.05751 0.05988 0.06424 0.06511 Eigenvalues --- 0.07550 0.08272 0.08622 0.09346 0.12637 Eigenvalues --- 0.14810 0.15397 0.15601 0.15981 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16003 0.16015 Eigenvalues --- 0.16024 0.16051 0.16077 0.16485 0.17232 Eigenvalues --- 0.18048 0.19641 0.20343 0.21927 0.22165 Eigenvalues --- 0.22733 0.22859 0.23051 0.23981 0.24018 Eigenvalues --- 0.24348 0.24520 0.24745 0.24980 0.25076 Eigenvalues --- 0.25248 0.25881 0.26560 0.26984 0.27702 Eigenvalues --- 0.28567 0.29494 0.29681 0.30469 0.31718 Eigenvalues --- 0.32764 0.33316 0.34464 0.34876 0.34971 Eigenvalues --- 0.35002 0.35041 0.35270 0.35465 0.35863 Eigenvalues --- 0.35933 0.35949 0.35981 0.36020 0.36061 Eigenvalues --- 0.36144 0.36310 0.36481 0.36540 0.36828 Eigenvalues --- 0.37792 0.41705 0.42498 0.42558 0.42976 Eigenvalues --- 0.43582 0.44920 0.45558 0.46354 0.46772 Eigenvalues --- 0.47051 0.47416 0.47920 0.48152 0.48411 Eigenvalues --- 0.48572 0.49613 0.49995 0.51653 0.52441 Eigenvalues --- 0.53476 0.53716 0.55924 0.57495 0.61725 Eigenvalues --- 0.65921 0.67004 1.28653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.76323876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00601169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00001 0.00001 1.97091 D14 -2.23654 0.00000 0.00000 0.00001 0.00001 -2.23654 D15 -0.16938 0.00000 0.00000 0.00001 0.00001 -0.16937 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00000 -0.00000 -3.01606 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 0.00000 0.00000 0.00001 0.00001 1.22959 D32 -3.00418 -0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 0.00001 0.00001 -2.98630 D34 -0.83157 0.00000 0.00000 0.00001 0.00001 -0.83156 D35 1.21785 0.00000 0.00000 0.00001 0.00001 1.21785 D36 1.16971 0.00000 0.00000 0.00000 0.00000 1.16971 D37 -2.95874 0.00000 0.00000 0.00001 0.00001 -2.95873 D38 -0.90932 -0.00000 0.00000 0.00000 0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 -0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10134 0.00000 0.00000 0.00000 0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 -0.00000 0.00000 0.00000 0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84488 -0.00000 0.00000 -0.00000 -0.00000 1.84488 D64 -1.29066 0.00000 0.00000 0.00000 0.00000 -1.29066 D65 -2.27491 -0.00000 0.00000 -0.00000 -0.00000 -2.27491 D66 0.87274 0.00000 0.00000 0.00000 0.00000 0.87274 D67 -0.18633 -0.00000 0.00000 -0.00000 -0.00000 -0.18633 D68 2.96131 0.00000 0.00000 0.00000 0.00000 2.96132 D69 0.00563 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D71 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D87 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06969 -0.00000 0.00000 -0.00005 -0.00005 -3.06974 D90 0.07161 -0.00000 0.00000 -0.00005 -0.00005 0.07155 D91 0.07392 -0.00000 0.00000 -0.00006 -0.00006 0.07387 D92 -3.06797 -0.00000 0.00000 -0.00006 -0.00006 -3.06802 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D105 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.877128D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746631 -1.564570 2.599834 2 9 0 -3.557518 -0.954958 1.730060 3 9 0 -6.923286 -0.957151 -1.512494 4 8 0 -0.782783 0.322830 -1.210386 5 7 0 -2.190299 1.985949 0.815404 6 7 0 1.565139 -1.041410 0.233789 7 7 0 -1.982448 2.729208 -0.292481 8 7 0 -3.806068 3.454703 0.810835 9 7 0 8.666797 0.761372 -1.745542 10 6 0 -1.503947 -0.181645 -0.113387 11 6 0 -0.863046 -1.543072 0.272749 12 6 0 -1.380793 0.813989 1.059560 13 6 0 -2.968590 -0.394120 -0.487055 14 6 0 -0.774477 -2.470799 -0.935641 15 6 0 0.493387 -1.361069 0.887088 16 6 0 -3.929600 -0.772988 0.443075 17 6 0 -3.407214 -0.213514 -1.795957 18 6 0 2.658287 -0.932647 1.062049 19 6 0 -5.260555 -0.968892 0.133990 20 6 0 -4.733970 -0.399600 -2.159406 21 6 0 -3.286088 2.421699 1.449399 22 6 0 2.398950 -1.179857 2.382892 23 6 0 -5.637173 -0.774493 -1.182757 24 6 0 3.955668 -0.572924 0.480650 25 6 0 -2.976462 3.597022 -0.247320 26 6 0 5.120957 -0.529029 1.253721 27 6 0 4.036774 -0.265057 -0.881354 28 6 0 6.332984 -0.185527 0.687577 29 6 0 5.244107 0.079067 -1.459186 30 6 0 6.400920 0.121016 -0.675738 31 6 0 7.650906 0.474456 -1.265721 32 1 0 -1.516428 -1.984731 1.025776 33 1 0 -0.338437 1.115709 1.144983 34 1 0 -1.705053 0.377083 1.998838 35 1 0 -0.101385 -2.047766 -1.676951 36 1 0 -1.756115 -2.607126 -1.386238 37 1 0 -0.393858 -3.444489 -0.632687 38 1 0 -1.026626 1.258991 -1.300822 39 1 0 -2.679441 0.074226 -2.539690 40 1 0 -5.971772 -1.258442 0.891832 41 1 0 -5.066961 -0.258620 -3.176638 42 1 0 -3.653547 1.968091 2.354600 43 1 0 3.073656 -1.158563 3.221165 44 1 0 -3.098447 4.356337 -1.001387 45 1 0 5.086120 -0.769498 2.306679 46 1 0 3.136946 -0.299094 -1.476893 47 1 0 7.227877 -0.155283 1.291835 48 1 0 5.297879 0.316001 -2.511869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.723980 4.673602 0.000000 4 O 4.518757 4.240061 6.279761 0.000000 5 N 4.941248 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337408 8.666601 3.075636 4.858651 7 N 5.852341 4.488273 6.284072 2.841196 1.350202 8 N 7.008615 4.511303 5.880422 4.799397 2.183568 9 N 9.328522 12.824175 15.686246 9.474876 11.222057 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344833 2.384895 3.809207 12 C 3.543433 2.883899 6.361732 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822564 14 C 3.954062 4.141142 6.358596 2.807119 4.993326 15 C 1.743285 4.157567 7.805651 2.977168 4.290669 16 C 5.210120 1.351995 3.580547 3.719840 3.282610 17 C 6.196996 3.606262 3.605012 2.741933 3.624600 18 C 2.533484 6.251637 9.921463 4.310586 5.664611 19 C 6.520851 2.334089 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583732 21 C 5.785902 3.399155 5.780887 4.212628 1.338873 22 C 1.710329 5.996356 10.105826 5.029229 5.791420 23 C 7.462250 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625939 11.066702 5.110274 6.665793 25 C 6.972069 4.996817 6.157806 4.057100 2.083985 26 C 4.692451 8.701968 12.365235 6.453808 7.744140 27 C 4.963108 8.060317 11.000011 4.866416 6.835382 28 C 6.063483 9.975010 13.459733 7.382062 8.796476 29 C 6.277298 9.418550 12.211553 6.036947 8.005019 30 C 6.748449 10.301266 13.393919 7.206398 8.916867 31 C 8.171240 11.689598 14.646415 8.435234 10.171775 32 H 2.788482 2.392175 6.060763 3.295981 4.032946 33 H 3.236953 3.872009 7.397240 2.524651 2.072518 34 H 3.184646 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974617 6.910487 2.510321 5.181336 36 H 4.820730 3.960560 5.425681 3.092401 5.111955 37 H 3.909477 4.667879 7.042325 3.831148 5.900324 38 H 5.131478 4.526946 6.302912 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329413 3.892377 40 H 6.938870 2.573587 2.603255 5.817675 4.983117 41 H 8.298855 5.180636 2.589067 4.749569 5.408296 42 H 5.648132 2.990566 5.848303 4.863876 2.123803 43 H 2.442527 6.799802 11.062863 6.058489 6.586718 44 H 7.925312 5.990109 6.566870 4.655658 3.121571 45 H 4.421453 8.664835 12.603457 6.928705 7.922289 46 H 4.892314 7.451882 10.081794 3.977699 6.233424 47 H 6.760436 10.823875 14.448622 8.405973 9.670258 48 H 7.097881 9.900877 12.327877 6.218389 8.362552 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589553 10.926581 13.013895 0.000000 10 C 3.206091 2.955352 4.401928 10.343948 0.000000 11 C 2.479772 4.452519 5.824832 10.010089 1.553492 12 C 3.578117 2.420345 3.594050 10.431942 1.543457 13 C 4.636087 3.281085 4.147207 11.760153 1.526418 14 C 2.980692 5.377074 6.881300 10.012019 2.539380 15 C 1.295235 4.924582 6.456221 8.845345 2.526131 16 C 5.505272 4.074043 4.245454 12.876860 2.557954 17 C 5.434113 3.598613 4.517772 12.113410 2.540567 18 C 1.375797 6.064681 7.816638 6.845032 4.389744 19 C 6.826809 4.960222 4.705512 14.159717 3.846174 20 C 6.768906 4.565711 4.953684 13.457329 3.829718 21 C 6.083193 2.197313 1.321075 12.483420 3.520757 22 C 2.309340 6.452524 7.902706 7.752306 4.739245 23 C 7.345145 5.140577 5.021300 14.397193 4.310287 24 C 2.448479 6.838350 8.750734 5.378756 5.505759 25 C 6.509429 1.320305 1.352107 12.076882 4.057655 26 C 3.734520 7.966506 9.785604 4.820134 6.773406 27 C 2.820504 6.748587 8.843658 4.820528 5.594312 28 C 4.865265 8.865811 10.773432 3.501909 7.877757 29 C 4.201956 7.785084 9.922377 3.501764 6.885882 30 C 5.056011 8.788083 10.840017 2.586259 7.930622 31 C 6.448484 9.941460 12.018994 1.159561 9.250389 32 H 3.318607 4.916930 5.905598 10.905015 2.132830 33 H 3.017787 2.715226 4.196071 9.464404 2.150590 34 H 3.977647 3.295388 3.911184 11.033736 2.194109 35 H 2.727816 5.317390 7.084555 9.207441 2.809683 36 H 4.013313 5.451971 6.765738 10.959606 2.750763 37 H 3.219199 6.383878 7.831078 10.051029 3.485416 38 H 3.790003 2.022841 4.123778 9.716370 1.926985 39 H 5.191656 3.547489 4.891107 11.394734 2.708173 40 H 7.568695 5.763563 5.187539 15.010766 4.704403 41 H 7.498568 5.172977 5.592723 13.845740 4.699414 42 H 6.386675 3.221632 2.148601 13.040637 3.915751 43 H 3.348696 7.281803 8.626848 7.722536 5.747004 44 H 7.239501 2.096557 2.144253 12.324711 4.891243 45 H 4.094889 8.304290 9.957531 5.620081 7.044947 46 H 2.438861 6.064786 8.217672 5.637022 4.838474 47 H 5.828488 9.780615 11.619436 3.483735 8.844213 48 H 4.828514 7.984511 10.186936 3.483564 7.229468 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839039 4.483950 17 C 3.538369 3.649126 1.392204 3.573064 4.871376 18 C 3.659973 4.400558 5.861014 4.259172 2.213808 19 C 4.437005 4.368970 2.443186 4.850230 5.816254 20 C 4.712426 4.803992 2.431738 4.633039 6.126240 21 C 4.793229 2.523263 3.432127 5.994426 5.376799 22 C 3.901955 4.473599 6.137139 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.156000 6.497084 24 C 4.919799 5.544049 6.993839 5.289809 3.574039 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148080 6.641848 8.275826 6.581787 4.716049 27 C 5.193603 5.855042 7.017639 5.293050 4.109041 28 C 7.334703 7.787153 9.377769 7.640242 5.960083 29 C 6.551965 7.125551 8.283558 6.557382 5.490749 30 C 7.512258 8.002907 9.385558 7.633569 6.287921 31 C 8.883958 9.332406 10.683373 8.931437 7.696351 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169192 2.625428 34 H 2.715760 1.085484 2.893258 4.193753 3.015012 35 H 2.153178 4.161131 3.517281 1.086992 2.720221 36 H 2.163798 4.222182 2.678810 1.088685 3.432336 37 H 2.157624 4.687470 3.994397 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756098 3.736591 39 H 3.718165 3.897221 2.125150 3.560760 4.885665 40 H 5.153965 5.039860 3.415769 5.641041 6.465975 41 H 5.587574 5.716965 3.413997 5.323647 6.974721 42 H 4.944619 2.859107 3.758219 6.230447 5.516698 43 H 4.933419 5.329691 7.130498 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334656 6.773751 8.533711 6.910402 4.843386 46 H 4.539677 5.299293 6.185983 4.506494 3.701972 47 H 8.272094 8.666177 10.353233 8.623278 6.853546 48 H 7.011937 7.589977 8.540414 6.864711 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618828 6.743564 0.000000 19 C 1.380345 2.780317 7.973121 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410693 4.182267 6.836466 4.138228 4.804119 22 C 6.631665 7.218597 1.368574 7.985617 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887895 7.715189 1.466500 9.231236 9.083488 25 C 4.525716 4.135700 7.347296 5.119575 4.766329 26 C 9.090064 9.062549 2.502876 10.450984 10.430042 27 C 8.091676 7.500141 2.474412 9.379052 8.864393 28 C 10.282292 10.051875 3.768529 11.633154 11.429288 29 C 9.407523 8.662815 3.750553 10.676345 10.014062 30 C 10.429316 9.877565 4.258804 11.740254 11.245359 31 C 11.772181 11.092181 5.685481 13.067068 12.447804 32 H 2.762474 3.830725 4.305397 3.980665 4.796937 33 H 4.117803 4.453465 3.630840 5.440120 5.704021 34 H 2.948164 4.200788 4.650990 4.234489 5.202745 35 H 4.557938 3.782479 4.044922 5.573196 4.940654 36 H 3.381492 2.936558 5.318358 4.156441 3.786632 37 H 4.560226 4.568666 4.300822 5.513721 5.517137 38 H 3.949352 2.842646 4.895408 4.994828 4.151204 39 H 3.343285 1.079623 6.517489 3.859897 2.142479 40 H 2.146512 3.859150 8.637884 1.078885 3.402913 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353155 4.695445 7.065707 4.017393 5.210520 43 H 7.544007 8.250230 2.210283 8.889639 9.512391 44 H 5.393261 4.648679 8.085240 5.858486 5.160899 45 H 9.206316 9.448675 2.733147 10.574215 10.794300 46 H 7.338046 6.552492 2.660212 8.576805 7.901091 47 H 11.206750 11.074430 4.640932 12.568353 12.452170 48 H 9.750075 8.750518 4.615134 10.960477 10.063514 21 22 23 24 25 21 C 0.000000 22 C 6.794282 0.000000 23 C 4.761459 8.800991 0.000000 24 C 7.896155 2.531850 9.738077 0.000000 25 C 2.087128 7.657131 5.202362 8.122365 0.000000 26 C 8.911986 3.017934 11.033315 1.399095 9.211169 27 C 8.140968 3.764921 9.692039 1.398718 8.031385 28 C 9.995226 4.397660 12.129703 2.417546 10.091952 29 C 9.311928 4.943821 10.918206 2.418290 9.023435 30 C 10.180740 5.202235 12.081999 2.792498 10.010068 31 C 11.435973 6.605466 13.346903 4.219194 11.123333 32 H 4.767366 4.221347 4.829372 5.677517 5.908337 33 H 3.238352 3.780917 6.088336 4.661777 3.880025 34 H 2.642349 4.406178 5.187508 5.937270 4.126708 35 H 6.316052 4.846366 5.701790 4.825979 6.494116 36 H 5.972499 5.788610 4.296808 6.344108 6.424783 37 H 6.863836 4.692767 5.909637 5.329520 7.510076 38 H 3.744433 5.590376 5.040451 5.599357 3.221509 39 H 4.668134 7.182938 3.363000 7.318875 4.213464 40 H 4.589904 8.502848 2.156405 9.959572 5.817652 41 H 5.635231 9.353977 2.137014 9.740758 5.274188 42 H 1.077115 6.822250 4.895859 8.238240 3.143541 43 H 7.510244 1.076282 9.768345 2.937915 8.440966 44 H 3.128000 8.504362 5.727429 8.732387 1.077059 45 H 9.000696 2.719390 11.276755 2.156605 9.518122 46 H 7.564473 4.027198 8.791910 2.139454 7.352913 47 H 10.826316 5.055560 13.115507 3.397028 10.980771 48 H 9.685561 5.882182 11.069376 3.398071 9.184662 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702805 5.015479 6.812511 6.246688 7.051481 34 H 6.926086 6.455728 8.163699 7.767726 8.539656 35 H 6.178046 4.575520 7.103522 5.757179 6.927193 36 H 7.653888 6.268792 8.694732 7.498270 8.630457 37 H 6.517027 5.459040 7.590411 6.699641 7.673571 38 H 6.893148 5.304403 7.759138 6.382741 7.540169 39 H 8.694832 6.926235 9.576353 7.996882 9.269815 40 H 11.122574 10.212834 12.353132 11.537423 12.547656 41 H 11.112825 9.388629 12.037285 10.458574 11.743547 42 H 9.189095 8.637093 10.351224 9.863144 10.662408 43 H 2.908366 4.307739 4.241355 5.305494 5.281465 44 H 9.823998 8.501945 10.603444 9.386310 10.405862 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369726 3.318825 0.000000 34 H 9.909632 2.561365 1.772647 0.000000 35 H 8.162642 3.051402 4.245830 4.686477 0.000000 36 H 9.899632 2.502526 4.719787 4.512965 1.770743 37 H 8.970903 2.478217 4.894751 4.821677 1.768294 38 H 8.712995 4.021778 2.544817 3.482210 3.454300 39 H 10.416298 4.278370 4.487961 4.651815 3.448701 40 H 13.900911 4.516140 6.118426 4.701626 6.456247 41 H 12.881504 5.765937 6.551650 6.204199 5.486989 42 H 11.963626 4.685921 3.630383 2.540571 6.708082 43 H 6.614388 5.154722 4.596219 5.166077 5.904498 44 H 11.431862 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859127 6.894161 6.664344 46 H 4.584628 5.546045 4.577574 5.998573 3.685737 47 H 2.667699 8.937591 7.673728 8.976665 8.131006 48 H 2.667345 8.015178 6.766104 8.330142 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061475 4.608894 2.381231 0.000000 40 H 4.977983 6.181916 5.966546 4.938703 0.000000 41 H 4.436520 6.201559 4.705968 2.493339 4.286114 42 H 6.206990 6.988954 4.556934 5.337572 4.233718 43 H 6.830314 5.665800 6.565458 8.234400 9.341066 44 H 7.102097 8.264601 3.738403 4.569291 6.585288 45 H 7.989411 6.769462 7.382039 9.192557 11.158756 46 H 5.410848 4.803412 4.449040 5.924463 9.460441 47 H 9.689980 8.521356 8.766918 10.624886 13.251705 48 H 7.718196 7.075909 6.508089 7.981032 11.877251 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392854 7.468745 0.000000 44 H 5.468509 4.156261 9.291874 0.000000 45 H 11.550446 9.158519 2.244475 10.208067 0.000000 46 H 8.378237 8.119806 4.776447 7.796106 4.282053 47 H 13.082085 11.137485 4.688970 11.499850 2.448324 48 H 10.402019 10.321819 6.323701 9.439500 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196162934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797999726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2776 2557. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000639 -0.000003375 -0.000002010 2 9 0.000000425 -0.000003366 -0.000000783 3 9 0.000000200 0.000000009 -0.000000491 4 8 -0.000000213 0.000001329 0.000000610 5 7 -0.000000594 -0.000001663 0.000002921 6 7 0.000000177 0.000000006 -0.000001370 7 7 -0.000000995 -0.000000154 0.000003576 8 7 -0.000001288 -0.000002618 0.000004911 9 7 -0.000000437 0.000004806 0.000000365 10 6 0.000000137 -0.000000206 -0.000000028 11 6 0.000000525 -0.000000717 -0.000001771 12 6 -0.000000110 -0.000001922 0.000001355 13 6 0.000000139 -0.000000166 -0.000000156 14 6 0.000000607 0.000001030 -0.000003101 15 6 0.000000478 -0.000000857 -0.000001781 16 6 0.000000155 -0.000001757 -0.000000436 17 6 -0.000000247 0.000001391 -0.000000013 18 6 0.000000317 -0.000000711 -0.000001481 19 6 0.000000241 -0.000001714 -0.000000690 20 6 -0.000000077 0.000001490 0.000000084 21 6 -0.000000679 -0.000002646 0.000004025 22 6 0.000000532 -0.000002350 -0.000001584 23 6 0.000000042 -0.000000048 -0.000000532 24 6 0.000000289 0.000000511 -0.000000956 25 6 -0.000000564 -0.000000334 0.000005429 26 6 0.000000155 -0.000000223 -0.000000982 27 6 -0.000000038 0.000002368 -0.000000613 28 6 0.000000073 0.000000851 -0.000000515 29 6 -0.000000340 0.000003468 -0.000000295 30 6 -0.000000189 0.000002731 -0.000000326 31 6 -0.000000081 0.000003984 0.000000037 32 1 0.000000609 -0.000001823 -0.000002389 33 1 -0.000000254 -0.000001613 0.000001667 34 1 0.000000033 -0.000003156 0.000000787 35 1 0.000000409 0.000002192 -0.000002584 36 1 0.000000606 0.000001336 -0.000003183 37 1 0.000000897 0.000000738 -0.000004424 38 1 -0.000000576 0.000001426 0.000001930 39 1 -0.000000269 0.000002617 0.000000501 40 1 0.000000406 -0.000002930 -0.000001001 41 1 -0.000000223 0.000002754 0.000000260 42 1 -0.000000356 -0.000004197 0.000003025 43 1 0.000000633 -0.000003418 -0.000001657 44 1 -0.000001391 0.000000404 0.000006210 45 1 0.000000401 -0.000001608 -0.000001376 46 1 -0.000000051 0.000002886 -0.000000530 47 1 0.000000181 0.000000354 -0.000000702 48 1 -0.000000337 0.000004895 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000057 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= 8.64D-12 DEPred=-9.88D-12 R=-8.75D-01 Trust test=-8.75D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00255 0.00340 0.00384 0.00625 Eigenvalues --- 0.00831 0.01002 0.01299 0.01434 0.01609 Eigenvalues --- 0.01753 0.01867 0.01939 0.02119 0.02122 Eigenvalues --- 0.02180 0.02188 0.02206 0.02226 0.02231 Eigenvalues --- 0.02235 0.02243 0.02256 0.02273 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02497 Eigenvalues --- 0.02539 0.02566 0.02695 0.03273 0.04045 Eigenvalues --- 0.04868 0.04967 0.05187 0.05429 0.05599 Eigenvalues --- 0.05673 0.05752 0.05988 0.06479 0.06512 Eigenvalues --- 0.07560 0.08275 0.08656 0.09338 0.12663 Eigenvalues --- 0.14826 0.15390 0.15601 0.15982 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16003 0.16014 Eigenvalues --- 0.16026 0.16049 0.16077 0.16558 0.17236 Eigenvalues --- 0.18037 0.19607 0.20311 0.21917 0.22164 Eigenvalues --- 0.22708 0.22863 0.23085 0.23995 0.24093 Eigenvalues --- 0.24346 0.24505 0.24745 0.24970 0.25077 Eigenvalues --- 0.25239 0.25888 0.26595 0.26988 0.27711 Eigenvalues --- 0.28513 0.29462 0.29644 0.30355 0.31626 Eigenvalues --- 0.32729 0.33343 0.34455 0.34845 0.34974 Eigenvalues --- 0.35000 0.35034 0.35277 0.35441 0.35870 Eigenvalues --- 0.35932 0.35952 0.35983 0.36019 0.36058 Eigenvalues --- 0.36148 0.36322 0.36490 0.36537 0.36839 Eigenvalues --- 0.37686 0.41687 0.42459 0.42560 0.42979 Eigenvalues --- 0.43584 0.44937 0.45433 0.46361 0.46927 Eigenvalues --- 0.47069 0.47416 0.47988 0.48185 0.48419 Eigenvalues --- 0.48574 0.49724 0.50005 0.51656 0.52443 Eigenvalues --- 0.53462 0.53713 0.55968 0.57489 0.61598 Eigenvalues --- 0.65902 0.66977 1.28684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.54778987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40658 0.59342 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 0.00000 -0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 0.00000 -0.00000 1.92841 A22 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 0.00000 -0.00000 0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 0.00000 -0.00000 1.89493 A36 1.98685 0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 0.00000 2.11710 A38 2.17922 -0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 -0.00000 0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.345084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564568 2.599841 2 9 0 -3.557520 -0.954950 1.730063 3 9 0 -6.923283 -0.957156 -1.512496 4 8 0 -0.782781 0.322825 -1.210385 5 7 0 -2.190298 1.985952 0.815397 6 7 0 1.565139 -1.041410 0.233794 7 7 0 -1.982445 2.729207 -0.292491 8 7 0 -3.806069 3.454703 0.810819 9 7 0 8.666790 0.761382 -1.745547 10 6 0 -1.503946 -0.181646 -0.113385 11 6 0 -0.863047 -1.543072 0.272757 12 6 0 -1.380792 0.813992 1.059558 13 6 0 -2.968589 -0.394122 -0.487054 14 6 0 -0.774478 -2.470804 -0.935629 15 6 0 0.493387 -1.361068 0.887095 16 6 0 -3.929600 -0.772985 0.443076 17 6 0 -3.407211 -0.213522 -1.795957 18 6 0 2.658288 -0.932648 1.062053 19 6 0 -5.260554 -0.968890 0.133990 20 6 0 -4.733967 -0.399608 -2.159407 21 6 0 -3.286088 2.421704 1.449388 22 6 0 2.398952 -1.179856 2.382897 23 6 0 -5.637171 -0.774497 -1.182758 24 6 0 3.955667 -0.572924 0.480651 25 6 0 -2.976460 3.597022 -0.247333 26 6 0 5.120965 -0.529066 1.253713 27 6 0 4.036764 -0.265019 -0.881344 28 6 0 6.332990 -0.185562 0.687567 29 6 0 5.244095 0.079108 -1.459177 30 6 0 6.400916 0.121021 -0.675739 31 6 0 7.650901 0.474463 -1.265724 32 1 0 -1.516429 -1.984727 1.025785 33 1 0 -0.338437 1.115713 1.144981 34 1 0 -1.705054 0.377090 1.998837 35 1 0 -0.101384 -2.047775 -1.676940 36 1 0 -1.756115 -2.607132 -1.386227 37 1 0 -0.393860 -3.444494 -0.632671 38 1 0 -1.026624 1.258985 -1.300826 39 1 0 -2.679437 0.074215 -2.539690 40 1 0 -5.971772 -1.258436 0.891833 41 1 0 -5.066955 -0.258632 -3.176641 42 1 0 -3.653549 1.968097 2.354590 43 1 0 3.073659 -1.158559 3.221169 44 1 0 -3.098444 4.356334 -1.001404 45 1 0 5.086134 -0.769569 2.306664 46 1 0 3.136929 -0.299028 -1.476875 47 1 0 7.227889 -0.155347 1.291818 48 1 0 5.297860 0.316072 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518760 4.240061 6.279761 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337408 8.666599 3.075633 4.858651 7 N 5.852347 4.488273 6.284072 2.841197 1.350203 8 N 7.008622 4.511300 5.880418 4.799396 2.183568 9 N 9.328522 12.824173 15.686239 9.474868 11.222048 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543439 2.883899 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141141 6.358594 2.807120 4.993326 15 C 1.743285 4.157568 7.805651 2.977167 4.290669 16 C 5.210125 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606262 3.605012 2.741933 3.624601 18 C 2.533484 6.251639 9.921462 4.310585 5.664613 19 C 6.520855 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127277 4.583733 21 C 5.785910 3.399153 5.780885 4.212628 1.338873 22 C 1.710329 5.996360 10.105828 5.029230 5.791426 23 C 7.462253 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625939 11.066700 5.110271 6.665792 25 C 6.972075 4.996816 6.157807 4.057100 2.083985 26 C 4.692451 8.701975 12.365237 6.453814 7.744159 27 C 4.963107 8.060309 11.000002 4.866399 6.835356 28 C 6.063483 9.975015 13.459733 7.382065 8.796491 29 C 6.277297 9.418542 12.211543 6.036930 8.004994 30 C 6.748448 10.301264 13.393914 7.206391 8.916861 31 C 8.171240 11.689596 14.646409 8.435227 10.171768 32 H 2.788483 2.392175 6.060763 3.295982 4.032946 33 H 3.236959 3.872009 7.397240 2.524651 2.072518 34 H 3.184653 2.297432 6.429586 3.339557 2.055341 35 H 4.386739 4.974617 6.910485 2.510322 5.181337 36 H 4.820729 3.960559 5.425679 3.092401 5.111954 37 H 3.909473 4.667878 7.042323 3.831149 5.900324 38 H 5.131482 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938875 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749569 5.408297 42 H 5.648140 2.990562 5.848300 4.863875 2.123803 43 H 2.442527 6.799807 11.062866 6.058490 6.586723 44 H 7.925318 5.990108 6.566870 4.655659 3.121571 45 H 4.421453 8.664848 12.603463 6.928717 7.922325 46 H 4.892313 7.451867 10.081779 3.977668 6.233377 47 H 6.760437 10.823884 14.448625 8.405980 9.670283 48 H 7.097880 9.900864 12.327862 6.218365 8.362512 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589552 10.926570 13.013885 0.000000 10 C 3.206090 2.955352 4.401927 10.343942 0.000000 11 C 2.479771 4.452519 5.824831 10.010087 1.553492 12 C 3.578116 2.420345 3.594050 10.431936 1.543457 13 C 4.636086 3.281085 4.147205 11.760146 1.526418 14 C 2.980691 5.377074 6.881298 10.012019 2.539380 15 C 1.295235 4.924583 6.456221 8.845344 2.526131 16 C 5.505271 4.074043 4.245450 12.876855 2.557954 17 C 5.434110 3.598614 4.517770 12.113401 2.540567 18 C 1.375796 6.064682 7.816641 6.845031 4.389744 19 C 6.826808 4.960223 4.705508 14.159711 3.846174 20 C 6.768903 4.565713 4.953681 13.457320 3.829719 21 C 6.083193 2.197313 1.321075 12.483412 3.520756 22 C 2.309340 6.452528 7.902712 7.752305 4.739247 23 C 7.345143 5.140577 5.021297 14.397186 4.310287 24 C 2.448478 6.838348 8.750734 5.378755 5.505757 25 C 6.509428 1.320305 1.352107 12.076869 4.057656 26 C 3.734519 7.966525 9.785628 4.820134 6.773411 27 C 2.820505 6.748556 8.843629 4.820528 5.594298 28 C 4.865264 8.865825 10.773451 3.501909 7.877760 29 C 4.201956 7.785054 9.922348 3.501764 6.885870 30 C 5.056010 8.788075 10.840011 2.586259 7.930618 31 C 6.448483 9.941449 12.018986 1.159561 9.250383 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017788 2.715226 4.196071 9.464397 2.150590 34 H 3.977648 3.295388 3.911183 11.033732 2.194109 35 H 2.727815 5.317391 7.084554 9.207440 2.809683 36 H 4.013313 5.451972 6.765735 10.959605 2.750762 37 H 3.219200 6.383879 7.831076 10.051033 3.485416 38 H 3.790002 2.022842 4.123778 9.716360 1.926985 39 H 5.191653 3.547490 4.891106 11.394724 2.708173 40 H 7.568695 5.763563 5.187535 15.010761 4.704404 41 H 7.498565 5.172979 5.592722 13.845729 4.699414 42 H 6.386675 3.221632 2.148601 13.040631 3.915749 43 H 3.348696 7.281807 8.626855 7.722536 5.747006 44 H 7.239500 2.096557 2.144254 12.324697 4.891243 45 H 4.094886 8.304327 9.957575 5.620081 7.044959 46 H 2.438862 6.064732 8.217620 5.637022 4.838451 47 H 5.828487 9.780641 11.619469 3.483735 8.844220 48 H 4.828515 7.984463 10.186888 3.483564 7.229450 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839038 4.483951 17 C 3.538369 3.649127 1.392204 3.573062 4.871376 18 C 3.659973 4.400560 5.861014 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850228 5.816254 20 C 4.712425 4.803992 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432126 5.994425 5.376799 22 C 3.901955 4.473603 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155998 6.497084 24 C 4.919798 5.544048 6.993837 5.289808 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641863 8.275830 6.581778 4.716048 27 C 5.193603 5.855022 7.017628 5.293059 4.109041 28 C 7.334701 7.787164 9.377772 7.640235 5.960082 29 C 6.551965 7.125532 8.283547 6.557390 5.490749 30 C 7.512257 8.002903 9.385553 7.633569 6.287920 31 C 8.883956 9.332401 10.683367 8.931437 7.696350 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893258 4.193753 3.015013 35 H 2.153178 4.161132 3.517280 1.086992 2.720220 36 H 2.163798 4.222182 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736591 39 H 3.718165 3.897222 2.125150 3.560759 4.885664 40 H 5.153965 5.039860 3.415769 5.641039 6.465976 41 H 5.587573 5.716966 3.413997 5.323645 6.974720 42 H 4.944618 2.859107 3.758217 6.230445 5.516699 43 H 4.933420 5.329696 7.130501 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773779 8.533721 6.910386 4.843384 46 H 4.539677 5.299256 6.185963 4.506513 3.701972 47 H 8.272092 8.666196 10.353239 8.623267 6.853545 48 H 7.011936 7.589948 8.540397 6.864725 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743563 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182266 6.836469 4.138226 4.804119 22 C 6.631668 7.218598 1.368574 7.985620 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887895 7.715186 1.466500 9.231235 9.083484 25 C 4.525716 4.135701 7.347297 5.119575 4.766331 26 C 9.090069 9.062551 2.502876 10.450988 10.430044 27 C 8.091667 7.500128 2.474412 9.379044 8.864382 28 C 10.282295 10.051875 3.768529 11.633156 11.429287 29 C 9.407513 8.662802 3.750553 10.676335 10.014050 30 C 10.429313 9.877558 4.258803 11.740250 11.245352 31 C 11.772176 11.092173 5.685481 13.067063 12.447796 32 H 2.762474 3.830725 4.305397 3.980665 4.796936 33 H 4.117803 4.453465 3.630842 5.440120 5.704021 34 H 2.948164 4.200788 4.650992 4.234489 5.202746 35 H 4.557938 3.782478 4.044920 5.573195 4.940652 36 H 3.381491 2.936557 5.318357 4.156440 3.786630 37 H 4.560224 4.568665 4.300821 5.513719 5.517134 38 H 3.949351 2.842644 4.895409 4.994827 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353151 4.695443 7.065710 4.017390 5.210518 43 H 7.544011 8.250232 2.210283 8.889643 9.512393 44 H 5.393260 4.648681 8.085242 5.858485 5.160900 45 H 9.206326 9.448683 2.733147 10.574224 10.794306 46 H 7.338030 6.552472 2.660212 8.576790 7.901074 47 H 11.206757 11.074434 4.640932 12.568358 12.452173 48 H 9.750061 8.750499 4.615133 10.960463 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761458 8.800993 0.000000 24 C 7.896156 2.531850 9.738075 0.000000 25 C 2.087128 7.657136 5.202363 8.122364 0.000000 26 C 8.912007 3.017935 11.033318 1.399095 9.211190 27 C 8.140943 3.764919 9.692029 1.398718 8.031353 28 C 9.995243 4.397660 12.129703 2.417545 10.091969 29 C 9.311903 4.943820 10.918195 2.418290 9.023403 30 C 10.180735 5.202235 12.081993 2.792497 10.010060 31 C 11.435966 6.605465 13.346896 4.219194 11.123322 32 H 4.767365 4.221348 4.829372 5.677517 5.908336 33 H 3.238352 3.780922 6.088336 4.661777 3.880025 34 H 2.642349 4.406184 5.187508 5.937271 4.126707 35 H 6.316052 4.846364 5.701788 4.825977 6.494118 36 H 5.972497 5.788609 4.296806 6.344107 6.424783 37 H 6.863835 4.692764 5.909635 5.329521 7.510076 38 H 3.744432 5.590379 5.040450 5.599355 3.221509 39 H 4.668134 7.182938 3.363000 7.318870 4.213466 40 H 4.589902 8.502851 2.156405 9.959571 5.817652 41 H 5.635231 9.353977 2.137014 9.740754 5.274190 42 H 1.077115 6.822257 4.895856 8.238241 3.143541 43 H 7.510251 1.076282 9.768348 2.937915 8.440971 44 H 3.128000 8.504366 5.727429 8.732385 1.077059 45 H 9.000736 2.719392 11.276762 2.156605 9.518163 46 H 7.564427 4.027196 8.791894 2.139454 7.352857 47 H 10.826345 5.055561 13.115511 3.397027 10.980801 48 H 9.685520 5.882181 11.069360 3.398071 9.184610 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702823 5.015455 6.812524 6.246667 7.051476 34 H 6.926100 6.455712 8.163710 7.767711 8.539654 35 H 6.178036 4.575528 7.103513 5.757186 6.927192 36 H 7.653879 6.268799 8.694725 7.498276 8.630456 37 H 6.517013 5.459059 7.590400 6.699658 7.673574 38 H 6.893159 5.304380 7.759145 6.382718 7.540162 39 H 8.694833 6.926221 9.576352 7.996867 9.269806 40 H 11.122579 10.212827 12.353136 11.537415 12.547653 41 H 11.112825 9.388617 12.037283 10.458561 11.743539 42 H 9.189116 8.637071 10.351240 9.863122 10.662404 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824019 8.501911 10.603461 9.386275 10.405853 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369721 3.318825 0.000000 34 H 9.909629 2.561364 1.772647 0.000000 35 H 8.162641 3.051402 4.245832 4.686477 0.000000 36 H 9.899631 2.502526 4.719787 4.512964 1.770743 37 H 8.970906 2.478216 4.894752 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454301 39 H 10.416289 4.278369 4.487962 4.651815 3.448700 40 H 13.900907 4.516141 6.118426 4.701626 6.456246 41 H 12.881494 5.765936 6.551650 6.204199 5.486987 42 H 11.963620 4.685918 3.630383 2.540570 6.708080 43 H 6.614387 5.154723 4.596223 5.166083 5.904496 44 H 11.431850 6.842610 4.767203 5.174685 7.102909 45 H 4.570295 6.834552 5.859161 6.894188 6.664327 46 H 4.584628 5.546046 4.577531 5.998543 3.685758 47 H 2.667699 8.937589 7.673750 8.976683 8.130993 48 H 2.667345 8.015180 6.766071 8.330118 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061474 4.608893 2.381230 0.000000 40 H 4.977982 6.181914 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206987 6.988952 4.556934 5.337571 4.233714 43 H 6.830313 5.665798 6.565461 8.234400 9.341071 44 H 7.102097 8.264602 3.738403 4.569293 6.585287 45 H 7.989396 6.769435 7.382061 9.192563 11.158765 46 H 5.410863 4.803447 4.448997 5.924441 9.460427 47 H 9.689969 8.521338 8.766933 10.624888 13.251711 48 H 7.718208 7.075936 6.508054 7.981011 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.392855 7.468753 0.000000 44 H 5.468511 4.156261 9.291879 0.000000 45 H 11.550451 9.158558 2.244480 10.208110 0.000000 46 H 8.378219 8.119765 4.776444 7.796046 4.282053 47 H 13.082086 11.137513 4.688972 11.499881 2.448325 48 H 10.402001 10.321783 6.323699 9.439443 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197511366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799348135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000684 -0.000003250 -0.000001970 2 9 0.000000391 -0.000003345 -0.000000856 3 9 0.000000078 -0.000000001 -0.000000545 4 8 -0.000000220 0.000001387 0.000000631 5 7 -0.000000593 -0.000001727 0.000003042 6 7 0.000000384 0.000000166 -0.000001407 7 7 -0.000000796 -0.000000262 0.000003956 8 7 -0.000000953 -0.000002249 0.000005102 9 7 -0.000000486 0.000004809 0.000000416 10 6 -0.000000059 -0.000000276 0.000000026 11 6 0.000000412 -0.000000645 -0.000001886 12 6 -0.000000178 -0.000001799 0.000001321 13 6 0.000000006 -0.000000242 -0.000000114 14 6 0.000000597 0.000001016 -0.000003098 15 6 0.000000426 -0.000001059 -0.000001710 16 6 0.000000280 -0.000001719 -0.000000580 17 6 -0.000000077 0.000001402 0.000000214 18 6 0.000000358 -0.000000663 -0.000001307 19 6 0.000000287 -0.000001714 -0.000000675 20 6 -0.000000104 0.000001510 -0.000000012 21 6 -0.000000554 -0.000002876 0.000003571 22 6 0.000000520 -0.000002462 -0.000001718 23 6 0.000000103 -0.000000075 -0.000000345 24 6 0.000000176 0.000000494 -0.000000960 25 6 -0.000001144 -0.000000464 0.000005215 26 6 0.000000142 -0.000000189 -0.000001045 27 6 -0.000000062 0.000002305 -0.000000513 28 6 0.000000048 0.000000885 -0.000000501 29 6 -0.000000322 0.000003435 -0.000000327 30 6 -0.000000231 0.000002721 -0.000000239 31 6 0.000000080 0.000003998 -0.000000095 32 1 0.000000647 -0.000001816 -0.000002372 33 1 -0.000000229 -0.000001633 0.000001652 34 1 0.000000046 -0.000003162 0.000000783 35 1 0.000000417 0.000002201 -0.000002586 36 1 0.000000607 0.000001335 -0.000003183 37 1 0.000000915 0.000000719 -0.000004420 38 1 -0.000000509 0.000001432 0.000001897 39 1 -0.000000278 0.000002608 0.000000460 40 1 0.000000415 -0.000002929 -0.000001017 41 1 -0.000000244 0.000002762 0.000000229 42 1 -0.000000382 -0.000004193 0.000003055 43 1 0.000000571 -0.000003412 -0.000001708 44 1 -0.000001378 0.000000438 0.000006205 45 1 0.000000411 -0.000001575 -0.000001364 46 1 -0.000000055 0.000002852 -0.000000556 47 1 0.000000171 0.000000398 -0.000000713 48 1 -0.000000316 0.000004861 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000042 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= 1.82D-12 DEPred=-1.35D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00237 0.00347 0.00391 0.00623 Eigenvalues --- 0.00838 0.01002 0.01305 0.01417 0.01609 Eigenvalues --- 0.01747 0.01867 0.01938 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02205 0.02226 0.02232 Eigenvalues --- 0.02235 0.02244 0.02256 0.02271 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02498 Eigenvalues --- 0.02538 0.02562 0.02666 0.03276 0.04050 Eigenvalues --- 0.04906 0.04980 0.05189 0.05405 0.05600 Eigenvalues --- 0.05672 0.05752 0.05980 0.06455 0.06529 Eigenvalues --- 0.07570 0.08297 0.08653 0.09363 0.12640 Eigenvalues --- 0.14814 0.15418 0.15606 0.15980 0.15992 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16023 0.16048 0.16078 0.16478 0.17243 Eigenvalues --- 0.18067 0.19721 0.20393 0.21939 0.22171 Eigenvalues --- 0.22726 0.22875 0.23051 0.23987 0.24043 Eigenvalues --- 0.24333 0.24550 0.24750 0.24978 0.25076 Eigenvalues --- 0.25250 0.25892 0.26555 0.26998 0.27760 Eigenvalues --- 0.28537 0.29487 0.29674 0.30532 0.31770 Eigenvalues --- 0.32803 0.33352 0.34473 0.34888 0.34973 Eigenvalues --- 0.35005 0.35035 0.35278 0.35450 0.35864 Eigenvalues --- 0.35934 0.35949 0.35986 0.36020 0.36065 Eigenvalues --- 0.36146 0.36318 0.36485 0.36542 0.36848 Eigenvalues --- 0.37775 0.41592 0.42446 0.42636 0.42993 Eigenvalues --- 0.43595 0.44924 0.45635 0.46411 0.46834 Eigenvalues --- 0.47081 0.47422 0.47947 0.48156 0.48417 Eigenvalues --- 0.48576 0.49603 0.50008 0.51647 0.52484 Eigenvalues --- 0.53473 0.53735 0.55997 0.57489 0.61675 Eigenvalues --- 0.65917 0.67109 1.28651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-3.41049808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38202 0.61798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 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 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.234187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564552 2.599842 2 9 0 -3.557522 -0.954963 1.730058 3 9 0 -6.923279 -0.957161 -1.512507 4 8 0 -0.782781 0.322838 -1.210378 5 7 0 -2.190309 1.985951 0.815408 6 7 0 1.565142 -1.041408 0.233792 7 7 0 -1.982455 2.729213 -0.292475 8 7 0 -3.806089 3.454694 0.810829 9 7 0 8.666801 0.761352 -1.745555 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272756 12 6 0 -1.380800 0.813994 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470794 -0.935633 15 6 0 0.493390 -1.361060 0.887094 16 6 0 -3.929600 -0.772992 0.443072 17 6 0 -3.407209 -0.213511 -1.795957 18 6 0 2.658290 -0.932641 1.062051 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733963 -0.399600 -2.159411 21 6 0 -3.286106 2.421694 1.449395 22 6 0 2.398954 -1.179841 2.382896 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955671 -0.572924 0.480648 25 6 0 -2.976473 3.597024 -0.247317 26 6 0 5.120964 -0.529044 1.253715 27 6 0 4.036773 -0.265048 -0.881353 28 6 0 6.332991 -0.185547 0.687568 29 6 0 5.244106 0.079071 -1.459188 30 6 0 6.400924 0.121006 -0.675745 31 6 0 7.650910 0.474440 -1.265731 32 1 0 -1.516425 -1.984725 1.025783 33 1 0 -0.338446 1.115718 1.144993 34 1 0 -1.705063 0.377086 1.998843 35 1 0 -0.101382 -2.047760 -1.676944 36 1 0 -1.756111 -2.607123 -1.386230 37 1 0 -0.393852 -3.444483 -0.632679 38 1 0 -1.026626 1.258998 -1.300814 39 1 0 -2.679434 0.074233 -2.539687 40 1 0 -5.971772 -1.258454 0.891821 41 1 0 -5.066951 -0.258619 -3.176644 42 1 0 -3.653570 1.968080 2.354593 43 1 0 3.073659 -1.158541 3.221169 44 1 0 -3.098456 4.356340 -1.001383 45 1 0 5.086130 -0.769522 2.306671 46 1 0 3.136942 -0.299073 -1.476888 47 1 0 7.227887 -0.155315 1.291823 48 1 0 5.297876 0.316013 -2.511870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240061 6.279760 0.000000 5 N 4.941246 3.369693 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852336 4.488277 6.284073 2.841198 1.350203 8 N 7.008615 4.511302 5.880410 4.799394 2.183568 9 N 9.328523 12.824184 15.686242 9.474878 11.222077 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520856 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127277 4.583729 21 C 5.785903 3.399154 5.780878 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029224 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066701 5.110273 6.665807 25 C 6.972066 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701978 12.365237 6.453811 7.744162 27 C 4.963108 8.060321 11.000006 4.866413 6.835390 28 C 6.063483 9.975020 13.459733 7.382064 8.796500 29 C 6.277298 9.418554 12.211547 6.036945 8.005030 30 C 6.748449 10.301273 13.393916 7.206399 8.916885 31 C 8.171240 11.689606 14.646412 8.435236 10.171795 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524651 2.072518 34 H 3.184647 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909481 4.667873 7.042321 3.831150 5.900324 38 H 5.131472 4.526947 6.302911 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180636 2.589067 4.749568 5.408293 42 H 5.648136 2.990560 5.848290 4.863873 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925308 5.990113 6.566872 4.655659 3.121571 45 H 4.421452 8.664847 12.603461 6.928708 7.922314 46 H 4.892314 7.451882 10.081786 3.977692 6.233424 47 H 6.760436 10.823887 14.448624 8.405977 9.670285 48 H 7.097881 9.900879 12.327868 6.218386 8.362559 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926599 13.013922 0.000000 10 C 3.206094 2.955353 4.401925 10.343952 0.000000 11 C 2.479771 4.452520 5.824829 10.010088 1.553492 12 C 3.578127 2.420345 3.594050 10.431959 1.543457 13 C 4.636088 3.281086 4.147200 11.760154 1.526418 14 C 2.980688 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074045 4.245448 12.876864 2.557954 17 C 5.434111 3.598613 4.517762 12.113406 2.540567 18 C 1.375797 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960225 4.705504 14.159718 3.846174 20 C 6.768904 4.565712 4.953671 13.457324 3.829718 21 C 6.083204 2.197313 1.321075 12.483446 3.520754 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140578 5.021289 14.397190 4.310287 24 C 2.448478 6.838360 8.750751 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076902 4.057656 26 C 3.734519 7.966524 9.785632 4.820135 6.773411 27 C 2.820505 6.748591 8.843667 4.820529 5.594312 28 C 4.865264 8.865831 10.773462 3.501910 7.877763 29 C 4.201956 7.785092 9.922390 3.501764 6.885884 30 C 5.056011 8.788099 10.840041 2.586259 7.930626 31 C 6.448484 9.941477 12.019020 1.159561 9.250393 32 H 3.318607 4.916930 5.905594 10.905015 2.132831 33 H 3.017801 2.715225 4.196072 9.464424 2.150590 34 H 3.977658 3.295388 3.911183 11.033754 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451974 6.765730 10.959600 2.750763 37 H 3.219193 6.383880 7.831073 10.051019 3.485416 38 H 3.790006 2.022842 4.123776 9.716377 1.926985 39 H 5.191654 3.547487 4.891096 11.394729 2.708173 40 H 7.568697 5.763566 5.187533 15.010769 4.704403 41 H 7.498565 5.172976 5.592710 13.845732 4.699414 42 H 6.386686 3.221632 2.148601 13.040665 3.915747 43 H 3.348696 7.281800 8.626854 7.722536 5.747003 44 H 7.239508 2.096557 2.144254 12.324731 4.891244 45 H 4.094888 8.304312 9.957565 5.620082 7.044954 46 H 2.438862 6.064782 8.217670 5.637022 4.838471 47 H 5.828488 9.780639 11.619472 3.483735 8.844220 48 H 4.828515 7.984514 10.186944 3.483564 7.229468 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816255 20 C 4.712426 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473602 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148079 6.641866 8.275830 6.581780 4.716048 27 C 5.193603 5.855049 7.017637 5.293048 4.109041 28 C 7.334702 7.787172 9.377773 7.640235 5.960083 29 C 6.551965 7.125561 8.283557 6.557379 5.490749 30 C 7.512258 8.002922 9.385559 7.633563 6.287920 31 C 8.883957 9.332422 10.683375 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329693 7.130499 5.814562 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011160 45 H 6.334655 6.773771 8.533717 6.910393 4.843385 46 H 4.539677 5.299294 6.185977 4.506495 3.701973 47 H 8.272093 8.666199 10.353239 8.623269 6.853545 48 H 7.011937 7.589984 8.540410 6.864710 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182259 6.836479 4.138222 4.804110 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525718 4.135698 7.347303 5.119577 4.766328 26 C 9.090070 9.062549 2.502876 10.450990 10.430042 27 C 8.091676 7.500135 2.474412 9.379051 8.864387 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407523 8.662810 3.750553 10.676343 10.014055 30 C 10.429320 9.877562 4.258804 11.740255 11.245354 31 C 11.772184 11.092178 5.685482 13.067070 12.447799 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117803 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782475 4.044920 5.573189 4.940648 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353145 4.695434 7.065722 4.017382 5.210507 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393264 4.648679 8.085246 5.858489 5.160899 45 H 9.206324 9.448678 2.733147 10.574222 10.794302 46 H 7.338043 6.552484 2.660212 8.576800 7.901082 47 H 11.206758 11.074432 4.640931 12.568359 12.452170 48 H 9.750073 8.750510 4.615134 10.960473 10.063505 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761451 8.800994 0.000000 24 C 7.896173 2.531850 9.738077 0.000000 25 C 2.087129 7.657132 5.202363 8.122377 0.000000 26 C 8.912013 3.017934 11.033318 1.399095 9.211190 27 C 8.140978 3.764920 9.692034 1.398718 8.031390 28 C 9.995255 4.397659 12.129704 2.417545 10.091976 29 C 9.311942 4.943820 10.918201 2.418290 9.023444 30 C 10.180763 5.202235 12.081997 2.792497 10.010086 31 C 11.435997 6.605466 13.346901 4.219195 11.123352 32 H 4.767363 4.221348 4.829374 5.677516 5.908337 33 H 3.238353 3.780919 6.088336 4.661793 3.880025 34 H 2.642349 4.406186 5.187507 5.937284 4.126708 35 H 6.316049 4.846366 5.701782 4.825975 6.494117 36 H 5.972491 5.788610 4.296802 6.344105 6.424784 37 H 6.863832 4.692767 5.909633 5.329513 7.510077 38 H 3.744431 5.590372 5.040450 5.599360 3.221509 39 H 4.668126 7.182935 3.363000 7.318871 4.213461 40 H 4.589899 8.502854 2.156405 9.959575 5.817655 41 H 5.635221 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822261 4.895846 8.238260 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504361 5.727431 8.732398 1.077059 45 H 9.000728 2.719391 11.276759 2.156605 9.518148 46 H 7.564474 4.027197 8.791902 2.139454 7.352908 47 H 10.826350 5.055561 13.115510 3.397028 10.980799 48 H 9.685570 5.882182 11.069368 3.398071 9.184666 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702826 5.015490 6.812533 6.246702 7.051500 34 H 6.926105 6.455738 8.163719 7.767737 8.539673 35 H 6.178039 4.575518 7.103514 5.757176 6.927187 36 H 7.653881 6.268790 8.694725 7.498267 8.630452 37 H 6.517014 5.459038 7.590398 6.699637 7.673561 38 H 6.893155 5.304402 7.759146 6.382742 7.540175 39 H 8.694830 6.926228 9.576350 7.996874 9.269810 40 H 11.122581 10.212834 12.353139 11.537423 12.547659 41 H 11.112822 9.388620 12.037282 10.458565 11.743541 42 H 9.189125 8.637105 10.351255 9.863159 10.662433 43 H 2.908367 4.307738 4.241355 5.305493 5.281464 44 H 9.824017 8.501949 10.603466 9.386317 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318824 0.000000 34 H 9.909650 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821677 1.768294 38 H 8.713002 4.021778 2.544818 3.482209 3.454301 39 H 10.416293 4.278373 4.487960 4.651814 3.448700 40 H 13.900914 4.516141 6.118426 4.701626 6.456239 41 H 12.881496 5.765940 6.551649 6.204197 5.486984 42 H 11.963652 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596218 5.166084 5.904499 44 H 11.431881 6.842611 4.767202 5.174685 7.102909 45 H 4.570295 6.834553 5.859151 6.894183 6.664335 46 H 4.584628 5.546045 4.577578 5.998576 3.685739 47 H 2.667700 8.937590 7.673753 8.976688 8.130997 48 H 2.667345 8.015178 6.766115 8.330151 5.952858 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608896 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337562 4.233708 43 H 6.830314 5.665802 6.565453 8.234396 9.341074 44 H 7.102099 8.264603 3.738404 4.569288 6.585292 45 H 7.989403 6.769446 7.382048 9.192557 11.158765 46 H 5.410849 4.803416 4.449033 5.924452 9.460437 47 H 9.689972 8.521341 8.766929 10.624885 13.251713 48 H 7.718195 7.075907 6.508088 7.981022 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550446 9.158554 2.244477 10.208091 0.000000 46 H 8.378226 8.119808 4.776445 7.796100 4.282053 47 H 13.082083 11.137522 4.688971 11.499878 2.448325 48 H 10.402007 10.321830 6.323700 9.439502 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193820993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795657733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003181 -0.000002046 2 9 0.000000402 -0.000003333 -0.000000805 3 9 0.000000153 0.000000005 -0.000000507 4 8 -0.000000198 0.000001394 0.000000661 5 7 -0.000000445 -0.000001807 0.000002841 6 7 0.000000236 0.000000177 -0.000001339 7 7 -0.000000670 0.000000101 0.000004150 8 7 -0.000000712 -0.000001836 0.000005312 9 7 -0.000000416 0.000004822 0.000000373 10 6 0.000000059 -0.000000299 0.000000008 11 6 0.000000476 -0.000000610 -0.000001815 12 6 -0.000000156 -0.000001836 0.000001363 13 6 0.000000046 -0.000000209 -0.000000137 14 6 0.000000611 0.000001001 -0.000003103 15 6 0.000000488 -0.000001112 -0.000001762 16 6 0.000000176 -0.000001780 -0.000000509 17 6 -0.000000183 0.000001398 0.000000087 18 6 0.000000294 -0.000000626 -0.000001422 19 6 0.000000275 -0.000001702 -0.000000688 20 6 -0.000000112 0.000001488 0.000000059 21 6 -0.000000784 -0.000002969 0.000003579 22 6 0.000000578 -0.000002549 -0.000001628 23 6 0.000000069 -0.000000049 -0.000000475 24 6 0.000000209 0.000000520 -0.000000980 25 6 -0.000001390 -0.000000989 0.000004889 26 6 0.000000249 -0.000000202 -0.000001034 27 6 -0.000000025 0.000002349 -0.000000601 28 6 0.000000092 0.000000902 -0.000000647 29 6 -0.000000210 0.000003455 -0.000000237 30 6 -0.000000168 0.000002732 -0.000000265 31 6 -0.000000243 0.000003929 0.000000077 32 1 0.000000626 -0.000001798 -0.000002383 33 1 -0.000000270 -0.000001621 0.000001650 34 1 0.000000035 -0.000003182 0.000000793 35 1 0.000000417 0.000002199 -0.000002594 36 1 0.000000607 0.000001333 -0.000003185 37 1 0.000000910 0.000000730 -0.000004426 38 1 -0.000000505 0.000001413 0.000001901 39 1 -0.000000278 0.000002592 0.000000484 40 1 0.000000413 -0.000002925 -0.000001008 41 1 -0.000000233 0.000002755 0.000000246 42 1 -0.000000398 -0.000004224 0.000003100 43 1 0.000000617 -0.000003415 -0.000001675 44 1 -0.000001371 0.000000434 0.000006236 45 1 0.000000406 -0.000001613 -0.000001351 46 1 -0.000000064 0.000002883 -0.000000539 47 1 0.000000139 0.000000361 -0.000000729 48 1 -0.000000338 0.000004893 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000038 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= -2.82D-11 DEPred=-1.23D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00258 0.00356 0.00382 0.00630 Eigenvalues --- 0.00832 0.01004 0.01303 0.01429 0.01609 Eigenvalues --- 0.01748 0.01867 0.01935 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02204 0.02226 0.02230 Eigenvalues --- 0.02234 0.02243 0.02256 0.02272 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02539 0.02580 0.02700 0.03276 0.04033 Eigenvalues --- 0.04897 0.04967 0.05187 0.05433 0.05595 Eigenvalues --- 0.05672 0.05751 0.05993 0.06449 0.06517 Eigenvalues --- 0.07577 0.08256 0.08662 0.09329 0.12660 Eigenvalues --- 0.14767 0.15355 0.15600 0.15981 0.15992 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16013 Eigenvalues --- 0.16027 0.16048 0.16078 0.16526 0.17248 Eigenvalues --- 0.17989 0.19657 0.20273 0.21890 0.22167 Eigenvalues --- 0.22628 0.22853 0.23086 0.23963 0.24079 Eigenvalues --- 0.24349 0.24495 0.24745 0.24972 0.25079 Eigenvalues --- 0.25247 0.25893 0.26639 0.26961 0.27639 Eigenvalues --- 0.28509 0.29457 0.29594 0.30371 0.31616 Eigenvalues --- 0.32759 0.33369 0.34440 0.34872 0.34975 Eigenvalues --- 0.35004 0.35037 0.35272 0.35455 0.35881 Eigenvalues --- 0.35932 0.35947 0.35981 0.36020 0.36061 Eigenvalues --- 0.36150 0.36316 0.36495 0.36538 0.36857 Eigenvalues --- 0.37681 0.41626 0.42456 0.42566 0.42980 Eigenvalues --- 0.43584 0.44916 0.45348 0.46361 0.46958 Eigenvalues --- 0.47110 0.47426 0.48025 0.48187 0.48426 Eigenvalues --- 0.48582 0.49791 0.49992 0.51644 0.52401 Eigenvalues --- 0.53477 0.53717 0.55953 0.57475 0.61476 Eigenvalues --- 0.65868 0.66936 1.28626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.03594074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69820 0.30180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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-3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D87 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.06973 0.00000 0.00000 -0.00000 0.00000 -3.06972 D90 0.07157 0.00000 0.00000 -0.00000 0.00000 0.07157 D91 0.07388 0.00000 0.00001 -0.00000 0.00000 0.07389 D92 -3.06800 0.00000 0.00001 -0.00000 0.00000 -3.06800 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.367324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564559 2.599841 2 9 0 -3.557521 -0.954958 1.730060 3 9 0 -6.923281 -0.957158 -1.512502 4 8 0 -0.782781 0.322832 -1.210381 5 7 0 -2.190303 1.985951 0.815404 6 7 0 1.565140 -1.041409 0.233793 7 7 0 -1.982448 2.729211 -0.292481 8 7 0 -3.806077 3.454700 0.810827 9 7 0 8.666796 0.761366 -1.745551 10 6 0 -1.503947 -0.181644 -0.113383 11 6 0 -0.863046 -1.543069 0.272756 12 6 0 -1.380797 0.813992 1.059563 13 6 0 -2.968589 -0.394121 -0.487055 14 6 0 -0.774476 -2.470799 -0.935632 15 6 0 0.493388 -1.361064 0.887094 16 6 0 -3.929601 -0.772989 0.443073 17 6 0 -3.407210 -0.213516 -1.795957 18 6 0 2.658289 -0.932644 1.062051 19 6 0 -5.260554 -0.968895 0.133986 20 6 0 -4.733965 -0.399603 -2.159409 21 6 0 -3.286097 2.421699 1.449393 22 6 0 2.398953 -1.179849 2.382896 23 6 0 -5.637169 -0.774498 -1.182763 24 6 0 3.955669 -0.572923 0.480650 25 6 0 -2.976466 3.597022 -0.247324 26 6 0 5.120963 -0.529050 1.253715 27 6 0 4.036769 -0.265037 -0.881350 28 6 0 6.332990 -0.185550 0.687568 29 6 0 5.244101 0.079085 -1.459184 30 6 0 6.400920 0.121013 -0.675743 31 6 0 7.650906 0.474451 -1.265728 32 1 0 -1.516427 -1.984727 1.025784 33 1 0 -0.338442 1.115714 1.144989 34 1 0 -1.705060 0.377086 1.998840 35 1 0 -0.101384 -2.047767 -1.676943 36 1 0 -1.756114 -2.607127 -1.386229 37 1 0 -0.393856 -3.444488 -0.632676 38 1 0 -1.026624 1.258993 -1.300819 39 1 0 -2.679436 0.074225 -2.539688 40 1 0 -5.971772 -1.258446 0.891826 41 1 0 -5.066953 -0.258624 -3.176642 42 1 0 -3.653560 1.968089 2.354592 43 1 0 3.073659 -1.158552 3.221168 44 1 0 -3.098449 4.356336 -1.001392 45 1 0 5.086130 -0.769537 2.306669 46 1 0 3.136937 -0.299058 -1.476884 47 1 0 7.227886 -0.155323 1.291822 48 1 0 5.297870 0.316035 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941249 3.369692 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666599 3.075634 4.858655 7 N 5.852339 4.488276 6.284075 2.841197 1.350203 8 N 7.008617 4.511303 5.880418 4.799395 2.183568 9 N 9.328523 12.824179 15.686241 9.474873 11.222063 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411427 2.822564 14 C 3.954063 4.141138 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977166 4.290670 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251642 9.921462 4.310583 5.664616 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583731 21 C 5.785905 3.399155 5.780883 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029226 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066700 5.110271 6.665799 25 C 6.972069 4.996818 6.157806 4.057099 2.083985 26 C 4.692451 8.701977 12.365236 6.453810 7.744157 27 C 4.963108 8.060316 11.000004 4.866407 6.835375 28 C 6.063483 9.975018 13.459733 7.382063 8.796493 29 C 6.277298 9.418550 12.211545 6.036938 8.005014 30 C 6.748448 10.301269 13.393915 7.206395 8.916873 31 C 8.171240 11.689602 14.646410 8.435231 10.171782 32 H 2.788483 2.392174 6.060765 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974614 6.910481 2.510323 5.181337 36 H 4.820731 3.960554 5.425676 3.092403 5.111954 37 H 3.909478 4.667875 7.042322 3.831149 5.900324 38 H 5.131475 4.526946 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329413 3.892376 40 H 6.938876 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180636 2.589067 4.749569 5.408296 42 H 5.648137 2.990563 5.848296 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058486 6.586721 44 H 7.925311 5.990111 6.566871 4.655658 3.121571 45 H 4.421452 8.664847 12.603461 6.928710 7.922315 46 H 4.892313 7.451877 10.081784 3.977683 6.233405 47 H 6.760437 10.823885 14.448624 8.405977 9.670281 48 H 7.097881 9.900873 12.327866 6.218378 8.362540 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589553 10.926584 13.013903 0.000000 10 C 3.206091 2.955353 4.401927 10.343948 0.000000 11 C 2.479771 4.452520 5.824831 10.010088 1.553492 12 C 3.578121 2.420345 3.594050 10.431949 1.543457 13 C 4.636087 3.281087 4.147204 11.760151 1.526418 14 C 2.980690 5.377075 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845345 2.526131 16 C 5.505272 4.074045 4.245451 12.876860 2.557954 17 C 5.434111 3.598614 4.517768 12.113404 2.540567 18 C 1.375796 6.064683 7.816644 6.845032 4.389744 19 C 6.826809 4.960226 4.705509 14.159715 3.846174 20 C 6.768903 4.565714 4.953679 13.457322 3.829719 21 C 6.083198 2.197313 1.321075 12.483430 3.520755 22 C 2.309340 6.452524 7.902711 7.752306 4.739246 23 C 7.345143 5.140580 5.021296 14.397188 4.310287 24 C 2.448478 6.838352 8.750741 5.378756 5.505759 25 C 6.509431 1.320305 1.352107 12.076886 4.057655 26 C 3.734519 7.966520 9.785626 4.820135 6.773410 27 C 2.820505 6.748575 8.843650 4.820529 5.594306 28 C 4.865264 8.865824 10.773453 3.501910 7.877761 29 C 4.201956 7.785074 9.922371 3.501764 6.885878 30 C 5.056011 8.788086 10.840025 2.586259 7.930622 31 C 6.448484 9.941462 12.019002 1.159561 9.250389 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017794 2.715225 4.196071 9.464412 2.150590 34 H 3.977653 3.295389 3.911184 11.033745 2.194109 35 H 2.727814 5.317392 7.084553 9.207438 2.809683 36 H 4.013312 5.451973 6.765734 10.959603 2.750763 37 H 3.219197 6.383879 7.831076 10.051026 3.485416 38 H 3.790003 2.022841 4.123777 9.716369 1.926985 39 H 5.191653 3.547490 4.891102 11.394726 2.708173 40 H 7.568696 5.763566 5.187538 15.010766 4.704404 41 H 7.498565 5.172979 5.592718 13.845731 4.699414 42 H 6.386681 3.221632 2.148601 13.040649 3.915748 43 H 3.348696 7.281802 8.626854 7.722536 5.747004 44 H 7.239502 2.096557 2.144253 12.324714 4.891243 45 H 4.094887 8.304313 9.957563 5.620082 7.044955 46 H 2.438862 6.064761 8.217649 5.637022 4.838463 47 H 5.828488 9.780635 11.619465 3.483735 8.844219 48 H 4.828515 7.984492 10.186920 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483951 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544055 6.993838 5.289807 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148079 6.641863 8.275829 6.581780 4.716048 27 C 5.193603 5.855038 7.017633 5.293053 4.109041 28 C 7.334702 7.787166 9.377772 7.640236 5.960083 29 C 6.551965 7.125549 8.283552 6.557384 5.490749 30 C 7.512258 8.002913 9.385556 7.633566 6.287920 31 C 8.883957 9.332412 10.683371 8.931434 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641036 6.465977 41 H 5.587574 5.716965 3.413997 5.323646 6.974720 42 H 4.944617 2.859107 3.758214 6.230443 5.516701 43 H 4.933420 5.329694 7.130500 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773771 8.533717 6.910392 4.843385 46 H 4.539677 5.299279 6.185972 4.506502 3.701972 47 H 8.272093 8.666195 10.353238 8.623270 6.853545 48 H 7.011937 7.589970 8.540405 6.864716 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182263 6.836474 4.138225 4.804115 22 C 6.631669 7.218597 1.368574 7.985621 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715186 1.466500 9.231237 9.083484 25 C 4.525717 4.135698 7.347299 5.119576 4.766328 26 C 9.090069 9.062550 2.502876 10.450989 10.430042 27 C 8.091672 7.500132 2.474412 9.379048 8.864385 28 C 10.282297 10.051874 3.768529 11.633157 11.429286 29 C 9.407519 8.662806 3.750553 10.676340 10.014053 30 C 10.429317 9.877560 4.258804 11.740253 11.245353 31 C 11.772181 11.092176 5.685482 13.067067 12.447798 32 H 2.762475 3.830727 4.305397 3.980666 4.796939 33 H 4.117803 4.453465 3.630846 5.440120 5.704021 34 H 2.948164 4.200788 4.650997 4.234488 5.202745 35 H 4.557935 3.782476 4.044920 5.573191 4.940650 36 H 3.381487 2.936558 5.318357 4.156436 3.786630 37 H 4.560223 4.568666 4.300820 5.513717 5.517135 38 H 3.949352 2.842645 4.895407 4.994828 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353150 4.695439 7.065716 4.017387 5.210513 43 H 7.544012 8.250231 2.210283 8.889644 9.512392 44 H 5.393262 4.648679 8.085242 5.858487 5.160899 45 H 9.206324 9.448679 2.733147 10.574222 10.794303 46 H 7.338038 6.552479 2.660212 8.576797 7.901079 47 H 11.206757 11.074432 4.640932 12.568358 12.452171 48 H 9.750069 8.750506 4.615134 10.960469 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761455 8.800994 0.000000 24 C 7.896164 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202362 8.122369 0.000000 26 C 8.912007 3.017935 11.033317 1.399095 9.211186 27 C 8.140963 3.764920 9.692032 1.398718 8.031373 28 C 9.995246 4.397660 12.129703 2.417545 10.091969 29 C 9.311924 4.943820 10.918199 2.418290 9.023425 30 C 10.180749 5.202235 12.081995 2.792497 10.010072 31 C 11.435982 6.605466 13.346899 4.219195 11.123337 32 H 4.767364 4.221348 4.829374 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661784 3.880025 34 H 2.642349 4.406185 5.187507 5.937278 4.126707 35 H 6.316050 4.846365 5.701785 4.825976 6.494116 36 H 5.972494 5.788610 4.296804 6.344106 6.424782 37 H 6.863834 4.692766 5.909634 5.329517 7.510075 38 H 3.744431 5.590374 5.040451 5.599356 3.221508 39 H 4.668130 7.182936 3.363000 7.318870 4.213461 40 H 4.589902 8.502853 2.156405 9.959574 5.817654 41 H 5.635227 9.353976 2.137014 9.740753 5.274187 42 H 1.077115 6.822259 4.895852 8.238250 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504362 5.727430 8.732390 1.077059 45 H 9.000727 2.719391 11.276760 2.156605 9.518150 46 H 7.564455 4.027197 8.791899 2.139454 7.352887 47 H 10.826344 5.055561 13.115510 3.397028 10.980795 48 H 9.685549 5.882182 11.069365 3.398071 9.184642 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702822 5.015475 6.812527 6.246687 7.051488 34 H 6.926102 6.455727 8.163714 7.767726 8.539665 35 H 6.178039 4.575522 7.103515 5.757181 6.927190 36 H 7.653881 6.268794 8.694726 7.498271 8.630454 37 H 6.517015 5.459047 7.590401 6.699646 7.673568 38 H 6.893154 5.304392 7.759143 6.382731 7.540168 39 H 8.694830 6.926225 9.576350 7.996871 9.269808 40 H 11.122579 10.212831 12.353137 11.537420 12.547657 41 H 11.112823 9.388619 12.037282 10.458563 11.743540 42 H 9.189118 8.637090 10.351246 9.863143 10.662419 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824014 8.501932 10.603459 9.386298 10.405864 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369734 3.318824 0.000000 34 H 9.909641 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512963 1.770743 37 H 8.970900 2.478217 4.894753 4.821677 1.768294 38 H 8.712994 4.021778 2.544818 3.482210 3.454301 39 H 10.416291 4.278372 4.487961 4.651814 3.448700 40 H 13.900911 4.516141 6.118426 4.701626 6.456242 41 H 12.881495 5.765939 6.551650 6.204198 5.486985 42 H 11.963637 4.685917 3.630384 2.540571 6.708079 43 H 6.614388 5.154723 4.596220 5.166084 5.904498 44 H 11.431865 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834553 5.859151 6.894183 6.664333 46 H 4.584629 5.546046 4.577560 5.998563 3.685747 47 H 2.667700 8.937590 7.673749 8.976684 8.130997 48 H 2.667345 8.015179 6.766097 8.330138 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608895 2.381230 0.000000 40 H 4.977977 6.181912 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337567 4.233713 43 H 6.830314 5.665800 6.565456 8.234398 9.341073 44 H 7.102097 8.264601 3.738402 4.569289 6.585290 45 H 7.989401 6.769444 7.382050 9.192558 11.158764 46 H 5.410855 4.803428 4.449018 5.924448 9.460433 47 H 9.689972 8.521342 8.766928 10.624885 13.251712 48 H 7.718200 7.075919 6.508074 7.981018 11.877244 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392854 7.468755 0.000000 44 H 5.468508 4.156261 9.291874 0.000000 45 H 11.550447 9.158552 2.244478 10.208094 0.000000 46 H 8.378223 8.119791 4.776445 7.796078 4.282053 47 H 13.082084 11.137514 4.688971 11.499874 2.448325 48 H 10.402005 10.321810 6.323700 9.439477 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195473609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797310370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2406 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3138. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003365 -0.000002079 2 9 0.000000425 -0.000003371 -0.000000740 3 9 0.000000206 0.000000008 -0.000000489 4 8 -0.000000270 0.000001350 0.000000641 5 7 -0.000000273 -0.000001669 0.000002784 6 7 0.000000130 0.000000004 -0.000001272 7 7 -0.000001256 -0.000000225 0.000003650 8 7 -0.000001341 -0.000002447 0.000004682 9 7 -0.000000473 0.000004808 0.000000399 10 6 0.000000182 -0.000000258 -0.000000026 11 6 0.000000562 -0.000000634 -0.000001733 12 6 -0.000000102 -0.000001916 0.000001371 13 6 0.000000175 -0.000000145 -0.000000191 14 6 0.000000619 0.000001024 -0.000003085 15 6 0.000000511 -0.000000895 -0.000001816 16 6 0.000000135 -0.000001768 -0.000000421 17 6 -0.000000279 0.000001412 -0.000000030 18 6 0.000000352 -0.000000669 -0.000001537 19 6 0.000000175 -0.000001723 -0.000000748 20 6 -0.000000100 0.000001484 0.000000125 21 6 -0.000000690 -0.000002708 0.000003992 22 6 0.000000550 -0.000002386 -0.000001581 23 6 0.000000090 -0.000000040 -0.000000538 24 6 0.000000210 0.000000503 -0.000000988 25 6 -0.000000465 -0.000000325 0.000005559 26 6 0.000000204 -0.000000180 -0.000001039 27 6 -0.000000041 0.000002322 -0.000000557 28 6 0.000000076 0.000000887 -0.000000534 29 6 -0.000000317 0.000003437 -0.000000294 30 6 -0.000000246 0.000002719 -0.000000234 31 6 0.000000004 0.000003972 -0.000000038 32 1 0.000000620 -0.000001818 -0.000002394 33 1 -0.000000282 -0.000001618 0.000001651 34 1 0.000000014 -0.000003173 0.000000817 35 1 0.000000409 0.000002197 -0.000002589 36 1 0.000000590 0.000001327 -0.000003194 37 1 0.000000906 0.000000734 -0.000004432 38 1 -0.000000540 0.000001428 0.000001927 39 1 -0.000000262 0.000002611 0.000000503 40 1 0.000000423 -0.000002934 -0.000000998 41 1 -0.000000218 0.000002759 0.000000276 42 1 -0.000000412 -0.000004253 0.000003150 43 1 0.000000635 -0.000003395 -0.000001633 44 1 -0.000001405 0.000000399 0.000006234 45 1 0.000000405 -0.000001591 -0.000001346 46 1 -0.000000054 0.000002866 -0.000000542 47 1 0.000000157 0.000000381 -0.000000725 48 1 -0.000000318 0.000004873 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000063 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= 4.64D-11 DEPred=-6.37D-12 R=-7.28D+00 Trust test=-7.28D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00220 0.00330 0.00391 0.00619 Eigenvalues --- 0.00838 0.01003 0.01306 0.01423 0.01609 Eigenvalues --- 0.01756 0.01867 0.01937 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02227 0.02231 Eigenvalues --- 0.02235 0.02243 0.02256 0.02271 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02500 Eigenvalues --- 0.02539 0.02582 0.02801 0.03278 0.04058 Eigenvalues --- 0.04902 0.04969 0.05195 0.05441 0.05605 Eigenvalues --- 0.05673 0.05754 0.05980 0.06507 0.06535 Eigenvalues --- 0.07566 0.08291 0.08665 0.09358 0.12696 Eigenvalues --- 0.14843 0.15439 0.15606 0.15978 0.15990 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16009 Eigenvalues --- 0.16022 0.16049 0.16080 0.16547 0.17252 Eigenvalues --- 0.18069 0.19697 0.20366 0.21969 0.22184 Eigenvalues --- 0.22764 0.22883 0.23126 0.24015 0.24123 Eigenvalues --- 0.24334 0.24503 0.24747 0.24969 0.25078 Eigenvalues --- 0.25242 0.25893 0.26629 0.27014 0.27810 Eigenvalues --- 0.28558 0.29506 0.29688 0.30457 0.31871 Eigenvalues --- 0.32811 0.33470 0.34477 0.34841 0.34977 Eigenvalues --- 0.35003 0.35030 0.35282 0.35442 0.35858 Eigenvalues --- 0.35934 0.35950 0.35987 0.36020 0.36056 Eigenvalues --- 0.36146 0.36310 0.36484 0.36540 0.36837 Eigenvalues --- 0.37736 0.41547 0.42436 0.42658 0.42992 Eigenvalues --- 0.43592 0.44926 0.45537 0.46383 0.47012 Eigenvalues --- 0.47190 0.47427 0.47991 0.48258 0.48454 Eigenvalues --- 0.48536 0.49776 0.50110 0.51698 0.52541 Eigenvalues --- 0.53455 0.53733 0.56031 0.57504 0.61657 Eigenvalues --- 0.65935 0.66998 1.28643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-7.29833902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42963 0.57037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 -0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 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0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.732369D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564545 2.599845 2 9 0 -3.557525 -0.954966 1.730057 3 9 0 -6.923276 -0.957164 -1.512516 4 8 0 -0.782779 0.322840 -1.210372 5 7 0 -2.190313 1.985951 0.815411 6 7 0 1.565142 -1.041407 0.233794 7 7 0 -1.982455 2.729215 -0.292471 8 7 0 -3.806093 3.454693 0.810827 9 7 0 8.666801 0.761345 -1.745561 10 6 0 -1.503947 -0.181639 -0.113378 11 6 0 -0.863044 -1.543064 0.272760 12 6 0 -1.380804 0.813994 1.059571 13 6 0 -2.968588 -0.394119 -0.487054 14 6 0 -0.774473 -2.470793 -0.935628 15 6 0 0.493390 -1.361057 0.887098 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407205 -0.213510 -1.795958 18 6 0 2.658291 -0.932639 1.062052 19 6 0 -5.260553 -0.968903 0.133977 20 6 0 -4.733959 -0.399600 -2.159414 21 6 0 -3.286112 2.421693 1.449394 22 6 0 2.398956 -1.179836 2.382898 23 6 0 -5.637165 -0.774501 -1.182771 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976475 3.597023 -0.247317 26 6 0 5.120967 -0.529050 1.253712 27 6 0 4.036772 -0.265043 -0.881353 28 6 0 6.332994 -0.185555 0.687564 29 6 0 5.244104 0.079074 -1.459189 30 6 0 6.400924 0.121003 -0.675749 31 6 0 7.650910 0.474435 -1.265737 32 1 0 -1.516424 -1.984724 1.025788 33 1 0 -0.338450 1.115719 1.145001 34 1 0 -1.705069 0.377086 1.998846 35 1 0 -0.101383 -2.047758 -1.676940 36 1 0 -1.756111 -2.607123 -1.386224 37 1 0 -0.393851 -3.444481 -0.632674 38 1 0 -1.026624 1.259000 -1.300809 39 1 0 -2.679430 0.074235 -2.539685 40 1 0 -5.971773 -1.258458 0.891814 41 1 0 -5.066944 -0.258618 -3.176647 42 1 0 -3.653578 1.968079 2.354590 43 1 0 3.073662 -1.158534 3.221170 44 1 0 -3.098457 4.356339 -1.001384 45 1 0 5.086134 -0.769532 2.306667 46 1 0 3.136939 -0.299064 -1.476886 47 1 0 7.227891 -0.155327 1.291816 48 1 0 5.297873 0.316019 -2.511870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941244 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337415 8.666599 3.075634 4.858664 7 N 5.852333 4.488279 6.284075 2.841198 1.350203 8 N 7.008614 4.511304 5.880411 4.799393 2.183568 9 N 9.328523 12.824188 15.686238 9.474876 11.222083 10 C 3.786705 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543429 2.883901 6.361731 2.398230 1.445131 13 C 4.970084 2.361563 4.124093 2.411427 2.822563 14 C 3.954065 4.141134 6.358588 2.807123 4.993326 15 C 1.743286 4.157572 7.805652 2.977163 4.290672 16 C 5.210127 1.351995 3.580547 3.719840 3.282612 17 C 6.196997 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251648 9.921463 4.310581 5.664624 19 C 6.520860 2.334089 2.340026 4.850395 4.315309 20 C 7.351501 4.101269 2.349992 4.127277 4.583729 21 C 5.785904 3.399156 5.780877 4.212626 1.338874 22 C 1.710329 5.996368 10.105831 5.029221 5.791425 23 C 7.462257 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066700 5.110270 6.665811 25 C 6.972063 4.996822 6.157806 4.057098 2.083985 26 C 4.692451 8.701985 12.365237 6.453809 7.744169 27 C 4.963108 8.060323 11.000002 4.866409 6.835391 28 C 6.063483 9.975026 13.459733 7.382063 8.796507 29 C 6.277298 9.418557 12.211542 6.036941 8.005032 30 C 6.748449 10.301277 13.393913 7.206396 8.916890 31 C 8.171240 11.689611 14.646408 8.435234 10.171801 32 H 2.788485 2.392173 6.060768 3.295982 4.032945 33 H 3.236943 3.872011 7.397240 2.524652 2.072517 34 H 3.184648 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974610 6.910474 2.510323 5.181337 36 H 4.820733 3.960546 5.425671 3.092407 5.111953 37 H 3.909483 4.667871 7.042319 3.831150 5.900324 38 H 5.131468 4.526947 6.302912 0.971615 2.522105 39 H 6.390485 4.478952 4.486545 2.329412 3.892372 40 H 6.938881 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408292 42 H 5.648138 2.990561 5.848288 4.863872 2.123803 43 H 2.442527 6.799816 11.062870 6.058480 6.586721 44 H 7.925304 5.990114 6.566872 4.655658 3.121571 45 H 4.421452 8.664855 12.603463 6.928707 7.922324 46 H 4.892314 7.451882 10.081780 3.977686 6.233421 47 H 6.760437 10.823894 14.448624 8.405976 9.670295 48 H 7.097881 9.900880 12.327862 6.218382 8.362559 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589553 10.926602 13.013928 0.000000 10 C 3.206094 2.955354 4.401925 10.343953 0.000000 11 C 2.479771 4.452520 5.824829 10.010088 1.553492 12 C 3.578130 2.420345 3.594050 10.431965 1.543457 13 C 4.636088 3.281088 4.147200 11.760153 1.526418 14 C 2.980687 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924583 6.456224 8.845345 2.526131 16 C 5.505274 4.074048 4.245449 12.876865 2.557954 17 C 5.434110 3.598613 4.517760 12.113402 2.540567 18 C 1.375796 6.064687 7.816653 6.845032 4.389746 19 C 6.826810 4.960228 4.705505 14.159718 3.846174 20 C 6.768902 4.565713 4.953670 13.457319 3.829718 21 C 6.083207 2.197314 1.321075 12.483454 3.520754 22 C 2.309340 6.452522 7.902714 7.752306 4.739245 23 C 7.345143 5.140580 5.021289 14.397187 4.310287 24 C 2.448478 6.838361 8.750755 5.378756 5.505762 25 C 6.509438 1.320305 1.352107 12.076907 4.057655 26 C 3.734519 7.966528 9.785640 4.820135 6.773413 27 C 2.820505 6.748589 8.843667 4.820529 5.594311 28 C 4.865264 8.865835 10.773471 3.501910 7.877764 29 C 4.201956 7.785091 9.922391 3.501764 6.885883 30 C 5.056011 8.788100 10.840046 2.586259 7.930627 31 C 6.448484 9.941479 12.019026 1.159561 9.250394 32 H 3.318607 4.916931 5.905595 10.905014 2.132831 33 H 3.017806 2.715225 4.196072 9.464432 2.150590 34 H 3.977664 3.295389 3.911184 11.033763 2.194109 35 H 2.727811 5.317392 7.084549 9.207433 2.809682 36 H 4.013309 5.451975 6.765729 10.959598 2.750763 37 H 3.219190 6.383880 7.831073 10.051015 3.485415 38 H 3.790005 2.022841 4.123775 9.716376 1.926985 39 H 5.191651 3.547487 4.891094 11.394723 2.708173 40 H 7.568698 5.763569 5.187536 15.010769 4.704404 41 H 7.498563 5.172977 5.592708 13.845724 4.699414 42 H 6.386691 3.221632 2.148601 13.040675 3.915746 43 H 3.348696 7.281798 8.626856 7.722536 5.747003 44 H 7.239508 2.096557 2.144253 12.324734 4.891243 45 H 4.094887 8.304318 9.957576 5.620082 7.044956 46 H 2.438862 6.064776 8.217666 5.637022 4.838468 47 H 5.828488 9.780645 11.619484 3.483735 8.844222 48 H 4.828515 7.984511 10.186942 3.483564 7.229467 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839031 4.483953 17 C 3.538371 3.649125 1.392205 3.573062 4.871376 18 C 3.659973 4.400571 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850221 5.816257 20 C 4.712427 4.803990 2.431738 4.633035 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376803 22 C 3.901955 4.473604 6.137141 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155993 6.497085 24 C 4.919798 5.544066 6.993840 5.289803 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148079 6.641873 8.275831 6.581777 4.716048 27 C 5.193603 5.855052 7.017635 5.293048 4.109041 28 C 7.334701 7.787179 9.377774 7.640232 5.960083 29 C 6.551965 7.125564 8.283554 6.557378 5.490749 30 C 7.512257 8.002928 9.385558 7.633561 6.287920 31 C 8.883957 9.332428 10.683374 8.931429 7.696351 32 H 1.090422 2.802205 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015021 35 H 2.153178 4.161134 3.517274 1.086992 2.720221 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756101 3.736587 39 H 3.718167 3.897219 2.125150 3.560762 4.885662 40 H 5.153964 5.039861 3.415769 5.641031 6.465979 41 H 5.587575 5.716964 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758209 6.230439 5.516705 43 H 4.933420 5.329694 7.130501 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773779 8.533719 6.910389 4.843384 46 H 4.539677 5.299294 6.185973 4.506497 3.701973 47 H 8.272092 8.666207 10.353240 8.623266 6.853545 48 H 7.011936 7.589986 8.540407 6.864710 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743561 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182257 6.836484 4.138221 4.804108 22 C 6.631673 7.218596 1.368574 7.985625 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715185 1.466500 9.231240 9.083482 25 C 4.525719 4.135696 7.347304 5.119577 4.766326 26 C 9.090073 9.062548 2.502876 10.450992 10.430041 27 C 8.091675 7.500131 2.474412 9.379049 8.864382 28 C 10.282301 10.051872 3.768529 11.633160 11.429284 29 C 9.407523 8.662805 3.750553 10.676341 10.014050 30 C 10.429321 9.877559 4.258804 11.740255 11.245350 31 C 11.772185 11.092174 5.685482 13.067070 12.447794 32 H 2.762476 3.830731 4.305397 3.980668 4.796942 33 H 4.117804 4.453464 3.630855 5.440121 5.704020 34 H 2.948163 4.200787 4.651008 4.234488 5.202744 35 H 4.557929 3.782472 4.044919 5.573185 4.940644 36 H 3.381480 2.936559 5.318355 4.156428 3.786629 37 H 4.560220 4.568666 4.300816 5.513714 5.517135 38 H 3.949353 2.842644 4.895406 4.994829 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353145 4.695432 7.065728 4.017381 5.210505 43 H 7.544016 8.250229 2.210283 8.889649 9.512392 44 H 5.393264 4.648677 8.085246 5.858490 5.160897 45 H 9.206329 9.448677 2.733147 10.574226 10.794302 46 H 7.338040 6.552477 2.660212 8.576797 7.901075 47 H 11.206762 11.074430 4.640932 12.568362 12.452169 48 H 9.750072 8.750504 4.615134 10.960470 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761449 8.800996 0.000000 24 C 7.896178 2.531850 9.738076 0.000000 25 C 2.087129 7.657132 5.202362 8.122379 0.000000 26 C 8.912023 3.017935 11.033318 1.399095 9.211196 27 C 8.140980 3.764920 9.692031 1.398718 8.031388 28 C 9.995265 4.397660 12.129704 2.417545 10.091982 29 C 9.311945 4.943820 10.918197 2.418290 9.023443 30 C 10.180770 5.202235 12.081994 2.792497 10.010089 31 C 11.436005 6.605466 13.346898 4.219195 11.123356 32 H 4.767362 4.221349 4.829377 5.677517 5.908336 33 H 3.238354 3.780920 6.088336 4.661798 3.880025 34 H 2.642350 4.406191 5.187506 5.937292 4.126708 35 H 6.316048 4.846366 5.701778 4.825973 6.494115 36 H 5.972489 5.788610 4.296799 6.344103 6.424782 37 H 6.863832 4.692767 5.909632 5.329510 7.510075 38 H 3.744430 5.590368 5.040451 5.599358 3.221508 39 H 4.668124 7.182932 3.363000 7.318866 4.213457 40 H 4.589900 8.502859 2.156405 9.959577 5.817656 41 H 5.635219 9.353975 2.137014 9.740750 5.274183 42 H 1.077115 6.822268 4.895844 8.238267 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440965 44 H 3.128000 8.504360 5.727430 8.732398 1.077059 45 H 9.000741 2.719391 11.276761 2.156605 9.518156 46 H 7.564471 4.027197 8.791897 2.139454 7.352902 47 H 10.826363 5.055561 13.115511 3.397028 10.980808 48 H 9.685571 5.882182 11.069363 3.398071 9.184662 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702834 5.015494 6.812542 6.246707 7.051507 34 H 6.926115 6.455742 8.163729 7.767743 8.539681 35 H 6.178037 4.575517 7.103512 5.757175 6.927185 36 H 7.653878 6.268790 8.694723 7.498266 8.630450 37 H 6.517009 5.459037 7.590393 6.699635 7.673558 38 H 6.893155 5.304398 7.759146 6.382738 7.540173 39 H 8.694827 6.926221 9.576346 7.996868 9.269804 40 H 11.122584 10.212833 12.353142 11.537422 12.547661 41 H 11.112819 9.388614 12.037277 10.458557 11.743534 42 H 9.189137 8.637109 10.351267 9.863164 10.662441 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824022 8.501945 10.603471 9.386315 10.405880 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369754 3.318822 0.000000 34 H 9.909658 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245838 4.686478 0.000000 36 H 9.899625 2.502526 4.719790 4.512960 1.770743 37 H 8.970889 2.478217 4.894755 4.821677 1.768294 38 H 8.713001 4.021778 2.544818 3.482209 3.454302 39 H 10.416287 4.278375 4.487960 4.651813 3.448697 40 H 13.900915 4.516143 6.118427 4.701626 6.456235 41 H 12.881490 5.765943 6.551649 6.204197 5.486980 42 H 11.963662 4.685914 3.630386 2.540571 6.708075 43 H 6.614388 5.154724 4.596218 5.166089 5.904499 44 H 11.431883 6.842611 4.767202 5.174685 7.102907 45 H 4.570296 6.834553 5.859160 6.894195 6.664332 46 H 4.584629 5.546045 4.577580 5.998578 3.685741 47 H 2.667700 8.937590 7.673763 8.976699 8.130994 48 H 2.667345 8.015178 6.766119 8.330155 5.952858 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792656 0.000000 39 H 3.061482 4.608897 2.381229 0.000000 40 H 4.977968 6.181907 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206976 6.988947 4.556931 5.337560 4.233708 43 H 6.830315 5.665802 6.565448 8.234394 9.341080 44 H 7.102098 8.264601 3.738402 4.569285 6.585294 45 H 7.989400 6.769440 7.382049 9.192554 11.158771 46 H 5.410850 4.803418 4.449026 5.924445 9.460434 47 H 9.689969 8.521334 8.766929 10.624882 13.251718 48 H 7.718195 7.075907 6.508083 7.981014 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392853 7.468764 0.000000 44 H 5.468504 4.156261 9.291869 0.000000 45 H 11.550445 9.158569 2.244478 10.208099 0.000000 46 H 8.378218 8.119808 4.776445 7.796091 4.282053 47 H 13.082080 11.137537 4.688971 11.499885 2.448325 48 H 10.401998 10.321832 6.323700 9.439497 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193151922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794988651 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2496 2073. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000712 -0.000003273 -0.000001993 2 9 0.000000379 -0.000003319 -0.000000901 3 9 0.000000073 0.000000000 -0.000000536 4 8 -0.000000221 0.000001365 0.000000634 5 7 -0.000000627 -0.000001783 0.000003119 6 7 0.000000442 0.000000192 -0.000001489 7 7 -0.000000788 -0.000000372 0.000003988 8 7 -0.000000947 -0.000002290 0.000005091 9 7 -0.000000358 0.000004850 0.000000350 10 6 -0.000000053 -0.000000297 0.000000030 11 6 0.000000349 -0.000000590 -0.000001914 12 6 -0.000000224 -0.000001738 0.000001333 13 6 -0.000000063 -0.000000261 -0.000000080 14 6 0.000000597 0.000000984 -0.000003111 15 6 0.000000403 -0.000001071 -0.000001637 16 6 0.000000277 -0.000001726 -0.000000616 17 6 -0.000000028 0.000001388 0.000000273 18 6 0.000000272 -0.000000690 -0.000001251 19 6 0.000000385 -0.000001693 -0.000000623 20 6 -0.000000107 0.000001507 -0.000000036 21 6 -0.000000437 -0.000002861 0.000003555 22 6 0.000000531 -0.000002477 -0.000001671 23 6 0.000000049 -0.000000082 -0.000000352 24 6 0.000000192 0.000000498 -0.000000966 25 6 -0.000001228 -0.000000343 0.000005227 26 6 0.000000259 -0.000000200 -0.000001022 27 6 -0.000000017 0.000002350 -0.000000618 28 6 0.000000102 0.000000928 -0.000000737 29 6 -0.000000107 0.000003471 -0.000000206 30 6 -0.000000075 0.000002771 -0.000000313 31 6 -0.000000467 0.000003845 0.000000174 32 1 0.000000648 -0.000001807 -0.000002374 33 1 -0.000000235 -0.000001628 0.000001657 34 1 0.000000056 -0.000003153 0.000000744 35 1 0.000000423 0.000002206 -0.000002593 36 1 0.000000624 0.000001338 -0.000003171 37 1 0.000000920 0.000000717 -0.000004420 38 1 -0.000000504 0.000001432 0.000001888 39 1 -0.000000275 0.000002599 0.000000453 40 1 0.000000407 -0.000002921 -0.000001023 41 1 -0.000000251 0.000002759 0.000000203 42 1 -0.000000356 -0.000004170 0.000003023 43 1 0.000000561 -0.000003408 -0.000001731 44 1 -0.000001375 0.000000443 0.000006181 45 1 0.000000400 -0.000001607 -0.000001355 46 1 -0.000000084 0.000002873 -0.000000550 47 1 0.000000118 0.000000364 -0.000000723 48 1 -0.000000353 0.000004880 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000035 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= -5.14D-11 DEPred=-7.73D-12 R= 6.65D+00 Trust test= 6.65D+00 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00254 0.00359 0.00380 0.00635 Eigenvalues --- 0.00833 0.01003 0.01302 0.01426 0.01610 Eigenvalues --- 0.01744 0.01868 0.01941 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02226 0.02230 Eigenvalues --- 0.02236 0.02243 0.02256 0.02272 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02501 Eigenvalues --- 0.02540 0.02579 0.02757 0.03278 0.04035 Eigenvalues --- 0.04891 0.04977 0.05191 0.05443 0.05604 Eigenvalues --- 0.05672 0.05752 0.05993 0.06447 0.06522 Eigenvalues --- 0.07574 0.08257 0.08669 0.09329 0.12651 Eigenvalues --- 0.14758 0.15371 0.15603 0.15981 0.15992 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16024 0.16051 0.16078 0.16533 0.17256 Eigenvalues --- 0.18003 0.19660 0.20262 0.21901 0.22172 Eigenvalues --- 0.22630 0.22855 0.23088 0.23959 0.24078 Eigenvalues --- 0.24353 0.24511 0.24746 0.24975 0.25080 Eigenvalues --- 0.25259 0.25896 0.26674 0.26970 0.27687 Eigenvalues --- 0.28526 0.29469 0.29641 0.30429 0.31644 Eigenvalues --- 0.32856 0.33359 0.34446 0.34885 0.34977 Eigenvalues --- 0.35007 0.35039 0.35271 0.35464 0.35880 Eigenvalues --- 0.35932 0.35945 0.35981 0.36021 0.36063 Eigenvalues --- 0.36150 0.36329 0.36493 0.36539 0.36855 Eigenvalues --- 0.37745 0.41625 0.42489 0.42603 0.42984 Eigenvalues --- 0.43588 0.44888 0.45472 0.46362 0.46963 Eigenvalues --- 0.47133 0.47420 0.48018 0.48199 0.48431 Eigenvalues --- 0.48591 0.49800 0.50015 0.51675 0.52482 Eigenvalues --- 0.53483 0.53750 0.55988 0.57482 0.61449 Eigenvalues --- 0.65897 0.66946 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.19976747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.94394414D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 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0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.739115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564574 2.599842 2 9 0 -3.557519 -0.954943 1.730066 3 9 0 -6.923285 -0.957155 -1.512491 4 8 0 -0.782781 0.322820 -1.210388 5 7 0 -2.190293 1.985952 0.815392 6 7 0 1.565138 -1.041412 0.233796 7 7 0 -1.982441 2.729206 -0.292497 8 7 0 -3.806064 3.454706 0.810812 9 7 0 8.666786 0.761394 -1.745544 10 6 0 -1.503945 -0.181648 -0.113387 11 6 0 -0.863048 -1.543074 0.272758 12 6 0 -1.380789 0.813993 1.059554 13 6 0 -2.968589 -0.394123 -0.487054 14 6 0 -0.774479 -2.470808 -0.935626 15 6 0 0.493387 -1.361070 0.887097 16 6 0 -3.929600 -0.772982 0.443078 17 6 0 -3.407211 -0.213526 -1.795957 18 6 0 2.658287 -0.932650 1.062054 19 6 0 -5.260555 -0.968886 0.133994 20 6 0 -4.733967 -0.399612 -2.159406 21 6 0 -3.286083 2.421707 1.449383 22 6 0 2.398952 -1.179861 2.382897 23 6 0 -5.637172 -0.774496 -1.182755 24 6 0 3.955666 -0.572924 0.480653 25 6 0 -2.976454 3.597021 -0.247341 26 6 0 5.120966 -0.529080 1.253711 27 6 0 4.036759 -0.265003 -0.881339 28 6 0 6.332990 -0.185572 0.687566 29 6 0 5.244089 0.079127 -1.459172 30 6 0 6.400913 0.121027 -0.675737 31 6 0 7.650897 0.474473 -1.265722 32 1 0 -1.516431 -1.984727 1.025787 33 1 0 -0.338433 1.115712 1.144975 34 1 0 -1.705051 0.377093 1.998835 35 1 0 -0.101385 -2.047781 -1.676938 36 1 0 -1.756117 -2.607135 -1.386224 37 1 0 -0.393864 -3.444498 -0.632666 38 1 0 -1.026622 1.258980 -1.300831 39 1 0 -2.679437 0.074207 -2.539692 40 1 0 -5.971773 -1.258429 0.891838 41 1 0 -5.066957 -0.258640 -3.176639 42 1 0 -3.653544 1.968102 2.354586 43 1 0 3.073659 -1.158565 3.221169 44 1 0 -3.098438 4.356332 -1.001413 45 1 0 5.086138 -0.769596 2.306659 46 1 0 3.136922 -0.299002 -1.476868 47 1 0 7.227891 -0.155367 1.291814 48 1 0 5.297852 0.316104 -2.511847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518763 4.240061 6.279761 0.000000 5 N 4.941259 3.369688 6.040044 2.975044 0.000000 6 N 2.557699 5.337406 8.666598 3.075632 4.858647 7 N 5.852352 4.488271 6.284073 2.841198 1.350203 8 N 7.008627 4.511297 5.880418 4.799396 2.183568 9 N 9.328522 12.824168 15.686237 9.474864 11.222036 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543444 2.883898 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141143 6.358595 2.807120 4.993327 15 C 1.743285 4.157568 7.805651 2.977168 4.290669 16 C 5.210125 1.351995 3.580547 3.719840 3.282609 17 C 6.197000 3.606262 3.605012 2.741933 3.624602 18 C 2.533484 6.251638 9.921461 4.310585 5.664611 19 C 6.520855 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127278 4.583734 21 C 5.785914 3.399150 5.780886 4.212628 1.338873 22 C 1.710330 5.996359 10.105828 5.029232 5.791427 23 C 7.462253 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625937 11.066699 5.110269 6.665787 25 C 6.972080 4.996814 6.157808 4.057100 2.083985 26 C 4.692451 8.701975 12.365237 6.453816 7.744160 27 C 4.963107 8.060304 10.999999 4.866391 6.835340 28 C 6.063483 9.975014 13.459733 7.382065 8.796489 29 C 6.277297 9.418537 12.211540 6.036923 8.004977 30 C 6.748448 10.301260 13.393912 7.206388 8.916851 31 C 8.171240 11.689592 14.646407 8.435223 10.171757 32 H 2.788483 2.392176 6.060761 3.295982 4.032946 33 H 3.236965 3.872009 7.397241 2.524651 2.072518 34 H 3.184656 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974618 6.910487 2.510322 5.181337 36 H 4.820728 3.960562 5.425680 3.092400 5.111954 37 H 3.909470 4.667880 7.042323 3.831149 5.900324 38 H 5.131486 4.526944 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938875 2.573587 2.603255 5.817675 4.983115 41 H 8.298857 5.180636 2.589067 4.749569 5.408299 42 H 5.648142 2.990558 5.848300 4.863875 2.123803 43 H 2.442527 6.799806 11.062865 6.058492 6.586725 44 H 7.925323 5.990106 6.566871 4.655659 3.121571 45 H 4.421453 8.664849 12.603464 6.928723 7.922334 46 H 4.892312 7.451860 10.081775 3.977655 6.233354 47 H 6.760437 10.823884 14.448625 8.405983 9.670286 48 H 7.097880 9.900857 12.327858 6.218354 8.362489 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028358 2.251498 0.000000 9 N 7.589552 10.926557 13.013872 0.000000 10 C 3.206088 2.955353 4.401927 10.343937 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578112 2.420345 3.594050 10.431927 1.543457 13 C 4.636085 3.281086 4.147204 11.760143 1.526418 14 C 2.980693 5.377075 6.881298 10.012022 2.539380 15 C 1.295235 4.924584 6.456221 8.845344 2.526131 16 C 5.505270 4.074042 4.245448 12.876852 2.557954 17 C 5.434109 3.598616 4.517771 12.113398 2.540567 18 C 1.375796 6.064681 7.816639 6.845031 4.389743 19 C 6.826807 4.960222 4.705506 14.159708 3.846174 20 C 6.768903 4.565714 4.953682 13.457318 3.829719 21 C 6.083189 2.197313 1.321075 12.483400 3.520756 22 C 2.309340 6.452530 7.902714 7.752305 4.739248 23 C 7.345142 5.140578 5.021296 14.397183 4.310287 24 C 2.448478 6.838343 8.750729 5.378755 5.505755 25 C 6.509425 1.320305 1.352107 12.076855 4.057656 26 C 3.734518 7.966528 9.785630 4.820135 6.773412 27 C 2.820505 6.748539 8.843612 4.820528 5.594292 28 C 4.865263 8.865825 10.773450 3.501910 7.877760 29 C 4.201956 7.785036 9.922329 3.501764 6.885863 30 C 5.056010 8.788065 10.840001 2.586259 7.930614 31 C 6.448483 9.941438 12.018974 1.159561 9.250379 32 H 3.318608 4.916930 5.905596 10.905015 2.132830 33 H 3.017783 2.715226 4.196071 9.464387 2.150590 34 H 3.977644 3.295389 3.911183 11.033723 2.194109 35 H 2.727816 5.317392 7.084554 9.207442 2.809683 36 H 4.013314 5.451972 6.765735 10.959608 2.750762 37 H 3.219203 6.383879 7.831076 10.051039 3.485416 38 H 3.790000 2.022842 4.123778 9.716353 1.926985 39 H 5.191652 3.547493 4.891108 11.394721 2.708173 40 H 7.568694 5.763562 5.187533 15.010758 4.704404 41 H 7.498565 5.172981 5.592723 13.845728 4.699414 42 H 6.386671 3.221632 2.148601 13.040618 3.915749 43 H 3.348696 7.281810 8.626857 7.722535 5.747007 44 H 7.239497 2.096557 2.144254 12.324683 4.891243 45 H 4.094886 8.304338 9.957586 5.620082 7.044963 46 H 2.438862 6.064706 8.217594 5.637022 4.838440 47 H 5.828487 9.780645 11.619473 3.483735 8.844222 48 H 4.828515 7.984437 10.186862 3.483564 7.229441 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839040 4.483950 17 C 3.538368 3.649127 1.392204 3.573062 4.871376 18 C 3.659973 4.400557 5.861013 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850230 5.816254 20 C 4.712425 4.803993 2.431738 4.633037 6.126239 21 C 4.793228 2.523263 3.432126 5.994425 5.376798 22 C 3.901955 4.473604 6.137141 4.769676 2.429287 23 C 5.049900 5.066364 2.783885 5.155999 6.497084 24 C 4.919798 5.544043 6.993835 5.289810 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148078 6.641864 8.275830 6.581776 4.716047 27 C 5.193602 5.855008 7.017623 5.293065 4.109040 28 C 7.334701 7.787162 9.377771 7.640234 5.960082 29 C 6.551964 7.125519 8.283541 6.557396 5.490749 30 C 7.512257 8.002895 9.385550 7.633571 6.287919 31 C 8.883956 9.332392 10.683364 8.931440 7.696350 32 H 1.090422 2.802208 2.632009 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893259 4.193753 3.015012 35 H 2.153178 4.161132 3.517281 1.086992 2.720220 36 H 2.163798 4.222182 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736592 39 H 3.718164 3.897223 2.125150 3.560757 4.885664 40 H 5.153965 5.039860 3.415769 5.641041 6.465976 41 H 5.587573 5.716967 3.413997 5.323645 6.974720 42 H 4.944617 2.859106 3.758216 6.230444 5.516697 43 H 4.933420 5.329697 7.130501 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334653 6.773785 8.533723 6.910381 4.843384 46 H 4.539676 5.299237 6.185955 4.506523 3.701972 47 H 8.272092 8.666198 10.353240 8.623265 6.853545 48 H 7.011936 7.589930 8.540389 6.864733 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618827 6.743562 0.000000 19 C 1.380345 2.780317 7.973121 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182267 6.836466 4.138225 4.804120 22 C 6.631668 7.218599 1.368574 7.985620 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887893 7.715185 1.466500 9.231234 9.083484 25 C 4.525715 4.135703 7.347295 5.119574 4.766333 26 C 9.090069 9.062552 2.502876 10.450988 10.430045 27 C 8.091662 7.500124 2.474412 9.379040 8.864379 28 C 10.282295 10.051875 3.768529 11.633155 11.429287 29 C 9.407508 8.662798 3.750553 10.676331 10.014047 30 C 10.429310 9.877556 4.258803 11.740247 11.245350 31 C 11.772173 11.092171 5.685481 13.067061 12.447794 32 H 2.762474 3.830724 4.305397 3.980665 4.796935 33 H 4.117803 4.453466 3.630840 5.440120 5.704022 34 H 2.948164 4.200789 4.650989 4.234489 5.202747 35 H 4.557939 3.782479 4.044920 5.573197 4.940653 36 H 3.381493 2.936555 5.318357 4.156442 3.786629 37 H 4.560225 4.568664 4.300823 5.513720 5.517134 38 H 3.949351 2.842645 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637883 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695444 7.065707 4.017388 5.210519 43 H 7.544011 8.250232 2.210283 8.889642 9.512393 44 H 5.393259 4.648682 8.085240 5.858485 5.160902 45 H 9.206328 9.448685 2.733146 10.574225 10.794308 46 H 7.338023 6.552466 2.660211 8.576785 7.901068 47 H 11.206758 11.074436 4.640932 12.568359 12.452174 48 H 9.750054 8.750493 4.615133 10.960457 10.063492 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761458 8.800993 0.000000 24 C 7.896150 2.531850 9.738074 0.000000 25 C 2.087129 7.657138 5.202363 8.122359 0.000000 26 C 8.912009 3.017935 11.033318 1.399095 9.211193 27 C 8.140927 3.764919 9.692026 1.398718 8.031335 28 C 9.995241 4.397660 12.129703 2.417545 10.091968 29 C 9.311885 4.943820 10.918192 2.418290 9.023383 30 C 10.180725 5.202235 12.081991 2.792497 10.010049 31 C 11.435954 6.605465 13.346894 4.219194 11.123309 32 H 4.767364 4.221348 4.829371 5.677517 5.908336 33 H 3.238352 3.780924 6.088337 4.661771 3.880025 34 H 2.642349 4.406183 5.187509 5.937265 4.126707 35 H 6.316052 4.846363 5.701790 4.825978 6.494118 36 H 5.972497 5.788609 4.296807 6.344108 6.424783 37 H 6.863834 4.692763 5.909635 5.329524 7.510076 38 H 3.744433 5.590381 5.040450 5.599353 3.221510 39 H 4.668136 7.182939 3.363000 7.318870 4.213468 40 H 4.589900 8.502850 2.156405 9.959570 5.817650 41 H 5.635233 9.353977 2.137014 9.740753 5.274193 42 H 1.077115 6.822256 4.895856 8.238235 3.143541 43 H 7.510252 1.076282 9.768348 2.937915 8.440973 44 H 3.128000 8.504369 5.727430 8.732381 1.077059 45 H 9.000745 2.719393 11.276764 2.156605 9.518175 46 H 7.564403 4.027195 8.791889 2.139454 7.352830 47 H 10.826348 5.055562 13.115512 3.397027 10.980806 48 H 9.685496 5.882181 11.069356 3.398071 9.184582 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060072 7.492606 8.367420 33 H 5.702824 5.015439 6.812522 6.246651 7.051467 34 H 6.926099 6.455700 8.163707 7.767698 8.539646 35 H 6.178034 4.575534 7.103512 5.757192 6.927194 36 H 7.653878 6.268804 8.694724 7.498281 8.630458 37 H 6.517011 5.459069 7.590400 6.699668 7.673579 38 H 6.893162 5.304368 7.759146 6.382706 7.540156 39 H 8.694834 6.926217 9.576352 7.996863 9.269805 40 H 11.122578 10.212823 12.353135 11.537411 12.547651 41 H 11.112826 9.388614 12.037284 10.458558 11.743538 42 H 9.189116 8.637055 10.351238 9.863105 10.662394 43 H 2.908368 4.307736 4.241356 5.305492 5.281464 44 H 9.824023 8.501893 10.603461 9.386255 10.405842 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369710 3.318826 0.000000 34 H 9.909620 2.561365 1.772647 0.000000 35 H 8.162643 3.051402 4.245830 4.686476 0.000000 36 H 9.899634 2.502527 4.719787 4.512964 1.770743 37 H 8.970913 2.478216 4.894752 4.821677 1.768294 38 H 8.712980 4.021778 2.544818 3.482210 3.454300 39 H 10.416286 4.278368 4.487962 4.651816 3.448700 40 H 13.900905 4.516140 6.118426 4.701626 6.456248 41 H 12.881493 5.765934 6.551651 6.204200 5.486988 42 H 11.963609 4.685917 3.630383 2.540570 6.708080 43 H 6.614387 5.154723 4.596225 5.166082 5.904495 44 H 11.431837 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834551 5.859169 6.894192 6.664323 46 H 4.584629 5.546047 4.577507 5.998526 3.685768 47 H 2.667699 8.937589 7.673752 8.976683 8.130991 48 H 2.667345 8.015181 6.766050 8.330103 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935264 4.792654 0.000000 39 H 3.061471 4.608891 2.381231 0.000000 40 H 4.977984 6.181916 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206987 6.988951 4.556934 5.337572 4.233712 43 H 6.830312 5.665797 6.565464 8.234401 9.341070 44 H 7.102097 8.264602 3.738404 4.569296 6.585286 45 H 7.989392 6.769428 7.382069 9.192566 11.158766 46 H 5.410871 4.803464 4.448977 5.924434 9.460422 47 H 9.689967 8.521335 8.766937 10.624891 13.251712 48 H 7.718215 7.075950 6.508037 7.981004 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392855 7.468753 0.000000 44 H 5.468513 4.156261 9.291882 0.000000 45 H 11.550453 9.158566 2.244482 10.208122 0.000000 46 H 8.378214 8.119743 4.776443 7.796019 4.282053 47 H 13.082088 11.137515 4.688973 11.499887 2.448325 48 H 10.401997 10.321761 6.323698 9.439414 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199041831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800878594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2741 33. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000578 -0.000003212 -0.000002065 2 9 0.000000433 -0.000003376 -0.000000710 3 9 0.000000157 0.000000008 -0.000000521 4 8 -0.000000254 0.000001374 0.000000635 5 7 -0.000000556 -0.000001645 0.000002909 6 7 0.000000012 0.000000073 -0.000001274 7 7 -0.000000813 -0.000000041 0.000003911 8 7 -0.000000953 -0.000002124 0.000005203 9 7 -0.000000397 0.000004832 0.000000374 10 6 0.000000076 -0.000000305 0.000000065 11 6 0.000000544 -0.000000631 -0.000001752 12 6 -0.000000071 -0.000001918 0.000001342 13 6 0.000000152 -0.000000178 -0.000000181 14 6 0.000000620 0.000001064 -0.000003075 15 6 0.000000552 -0.000001007 -0.000001875 16 6 0.000000174 -0.000001722 -0.000000583 17 6 -0.000000185 0.000001418 0.000000084 18 6 0.000000377 -0.000000611 -0.000001505 19 6 0.000000152 -0.000001728 -0.000000764 20 6 -0.000000122 0.000001491 0.000000065 21 6 -0.000000735 -0.000002943 0.000003637 22 6 0.000000493 -0.000002527 -0.000001533 23 6 0.000000134 -0.000000064 -0.000000384 24 6 0.000000188 0.000000514 -0.000001044 25 6 -0.000001010 -0.000000741 0.000005103 26 6 0.000000305 -0.000000162 -0.000001011 27 6 -0.000000013 0.000002340 -0.000000639 28 6 0.000000102 0.000000953 -0.000000786 29 6 -0.000000099 0.000003443 -0.000000151 30 6 -0.000000070 0.000002774 -0.000000324 31 6 -0.000000417 0.000003846 0.000000136 32 1 0.000000657 -0.000001814 -0.000002393 33 1 -0.000000268 -0.000001641 0.000001652 34 1 0.000000026 -0.000003155 0.000000789 35 1 0.000000396 0.000002178 -0.000002578 36 1 0.000000594 0.000001322 -0.000003200 37 1 0.000000906 0.000000729 -0.000004435 38 1 -0.000000522 0.000001439 0.000001907 39 1 -0.000000273 0.000002615 0.000000478 40 1 0.000000436 -0.000002932 -0.000001010 41 1 -0.000000228 0.000002762 0.000000262 42 1 -0.000000414 -0.000004206 0.000003095 43 1 0.000000651 -0.000003402 -0.000001616 44 1 -0.000001385 0.000000436 0.000006232 45 1 0.000000392 -0.000001604 -0.000001311 46 1 -0.000000073 0.000002856 -0.000000535 47 1 0.000000109 0.000000375 -0.000000711 48 1 -0.000000355 0.000004850 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000047 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= 2.86D-11 DEPred=-4.74D-12 R=-6.05D+00 Trust test=-6.05D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00227 0.00335 0.00392 0.00623 Eigenvalues --- 0.00843 0.01003 0.01307 0.01421 0.01610 Eigenvalues --- 0.01758 0.01868 0.01935 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02206 0.02228 0.02232 Eigenvalues --- 0.02235 0.02244 0.02256 0.02272 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02540 0.02582 0.02758 0.03279 0.04052 Eigenvalues --- 0.04917 0.04976 0.05199 0.05438 0.05600 Eigenvalues --- 0.05673 0.05753 0.05983 0.06485 0.06539 Eigenvalues --- 0.07565 0.08286 0.08655 0.09360 0.12652 Eigenvalues --- 0.14835 0.15416 0.15598 0.15982 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16022 0.16053 0.16081 0.16510 0.17260 Eigenvalues --- 0.18074 0.19736 0.20355 0.21944 0.22172 Eigenvalues --- 0.22760 0.22883 0.23089 0.24014 0.24087 Eigenvalues --- 0.24338 0.24516 0.24751 0.24970 0.25078 Eigenvalues --- 0.25249 0.25893 0.26661 0.27035 0.27782 Eigenvalues --- 0.28585 0.29490 0.29716 0.30453 0.31850 Eigenvalues --- 0.32845 0.33462 0.34476 0.34871 0.34977 Eigenvalues --- 0.35005 0.35041 0.35282 0.35457 0.35860 Eigenvalues --- 0.35933 0.35948 0.35984 0.36020 0.36059 Eigenvalues --- 0.36144 0.36332 0.36496 0.36544 0.36854 Eigenvalues --- 0.37781 0.41685 0.42544 0.42666 0.42990 Eigenvalues --- 0.43592 0.44959 0.45492 0.46359 0.46909 Eigenvalues --- 0.47073 0.47425 0.47930 0.48227 0.48435 Eigenvalues --- 0.48611 0.49703 0.50149 0.51677 0.52517 Eigenvalues --- 0.53454 0.53724 0.55962 0.57486 0.61633 Eigenvalues --- 0.65919 0.66944 1.28661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.71818754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.04788134D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 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2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15630 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13049 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00001 0.00001 -2.88940 D6 -0.81245 -0.00000 0.00000 0.00001 0.00001 -0.81244 D7 1.31000 -0.00000 0.00000 0.00001 0.00001 1.31001 D8 3.02674 -0.00000 0.00000 -0.00001 -0.00001 3.02673 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00001 -0.00001 -1.01148 D11 1.06427 -0.00000 0.00000 -0.00001 -0.00001 1.06426 D12 3.13143 -0.00000 0.00000 -0.00001 -0.00001 3.13142 D13 1.97090 -0.00000 0.00000 -0.00002 -0.00002 1.97088 D14 -2.23654 -0.00000 0.00000 -0.00002 -0.00002 -2.23656 D15 -0.16938 -0.00000 0.00000 -0.00002 -0.00002 -0.16940 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13131 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01708 D27 -3.13131 0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00002 -0.00002 -0.92516 D31 1.22959 -0.00000 0.00000 -0.00002 -0.00002 1.22958 D32 -3.00418 -0.00000 0.00000 -0.00002 -0.00002 -3.00419 D33 -2.98630 -0.00000 0.00000 -0.00001 -0.00001 -2.98632 D34 -0.83156 -0.00000 0.00000 -0.00001 -0.00001 -0.83158 D35 1.21785 -0.00000 0.00000 -0.00001 -0.00001 1.21784 D36 1.16971 -0.00000 0.00000 -0.00002 -0.00002 1.16970 D37 -2.95873 -0.00000 0.00000 -0.00002 -0.00002 -2.95875 D38 -0.90932 -0.00000 0.00000 -0.00002 -0.00002 -0.90933 D39 1.28798 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79417 -0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00001 -0.00001 -3.03997 D49 0.10134 -0.00000 0.00000 -0.00001 -0.00001 0.10133 D50 1.18383 -0.00000 0.00000 -0.00001 -0.00001 1.18382 D51 -1.95805 -0.00000 0.00000 -0.00001 -0.00001 -1.95806 D52 -0.93765 -0.00000 0.00000 -0.00001 -0.00001 -0.93766 D53 2.20365 -0.00000 0.00000 -0.00001 -0.00001 2.20364 D54 1.12646 -0.00000 0.00000 -0.00001 -0.00001 1.12645 D55 -0.97293 -0.00000 0.00000 -0.00001 -0.00001 -0.97294 D56 -3.06701 -0.00000 0.00000 -0.00001 -0.00001 -3.06701 D57 -1.04228 0.00000 0.00000 -0.00001 -0.00001 -1.04228 D58 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14152 D59 1.04744 0.00000 0.00000 -0.00001 -0.00001 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00001 -0.00001 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00001 -0.00001 1.07047 D62 -1.02360 -0.00000 0.00000 -0.00001 -0.00001 -1.02361 D63 1.84488 -0.00000 0.00000 -0.00004 -0.00004 1.84484 D64 -1.29065 -0.00000 0.00000 -0.00004 -0.00004 -1.29069 D65 -2.27490 -0.00000 0.00000 -0.00004 -0.00004 -2.27494 D66 0.87275 -0.00000 0.00000 -0.00004 -0.00004 0.87271 D67 -0.18632 -0.00000 0.00000 -0.00004 -0.00004 -0.18637 D68 2.96132 -0.00000 0.00000 -0.00004 -0.00004 2.96129 D69 0.00563 -0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D87 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06970 -0.00000 0.00000 -0.00008 -0.00008 -3.06978 D90 0.07160 -0.00000 0.00000 -0.00008 -0.00008 0.07151 D91 0.07391 -0.00000 0.00000 -0.00009 -0.00009 0.07382 D92 -3.06797 -0.00000 0.00000 -0.00009 -0.00009 -3.06807 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00001 -0.00001 -3.13958 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D105 3.14042 0.00000 0.00000 0.00001 0.00001 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D112 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-3.351897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564509 2.599842 2 9 0 -3.557530 -0.955004 1.730044 3 9 0 -6.923267 -0.957168 -1.512543 4 8 0 -0.782781 0.322873 -1.210351 5 7 0 -2.190338 1.985947 0.815443 6 7 0 1.565149 -1.041402 0.233787 7 7 0 -1.982471 2.729231 -0.292423 8 7 0 -3.806136 3.454669 0.810857 9 7 0 8.666827 0.761273 -1.745578 10 6 0 -1.503951 -0.181627 -0.113368 11 6 0 -0.863038 -1.543052 0.272754 12 6 0 -1.380821 0.813992 1.059594 13 6 0 -2.968587 -0.394112 -0.487055 14 6 0 -0.774465 -2.470766 -0.935644 15 6 0 0.493396 -1.361043 0.887091 16 6 0 -3.929602 -0.773012 0.443058 17 6 0 -3.407201 -0.213480 -1.795956 18 6 0 2.658297 -0.932624 1.062046 19 6 0 -5.260551 -0.968926 0.133956 20 6 0 -4.733952 -0.399573 -2.159421 21 6 0 -3.286155 2.421663 1.449415 22 6 0 2.398957 -1.179805 2.382894 23 6 0 -5.637159 -0.774501 -1.182789 24 6 0 3.955681 -0.572922 0.480640 25 6 0 -2.976502 3.597026 -0.247271 26 6 0 5.120961 -0.528969 1.253722 27 6 0 4.036801 -0.265138 -0.881381 28 6 0 6.332992 -0.185493 0.687570 29 6 0 5.244138 0.078960 -1.459220 30 6 0 6.400942 0.120966 -0.675763 31 6 0 7.650933 0.474378 -1.265753 32 1 0 -1.516414 -1.984724 1.025779 33 1 0 -0.338471 1.115725 1.145032 34 1 0 -1.705087 0.377071 1.998863 35 1 0 -0.101383 -2.047718 -1.676955 36 1 0 -1.756104 -2.607102 -1.386237 37 1 0 -0.393831 -3.444455 -0.632703 38 1 0 -1.026624 1.259035 -1.300773 39 1 0 -2.679425 0.074286 -2.539676 40 1 0 -5.971771 -1.258503 0.891786 41 1 0 -5.066935 -0.258573 -3.176653 42 1 0 -3.653631 1.968030 2.354597 43 1 0 3.073661 -1.158499 3.221168 44 1 0 -3.098480 4.356354 -1.001326 45 1 0 5.086113 -0.769369 2.306695 46 1 0 3.136980 -0.299219 -1.476930 47 1 0 7.227877 -0.155202 1.291838 48 1 0 5.297921 0.315828 -2.511918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723990 4.673603 0.000000 4 O 4.518728 4.240062 6.279760 0.000000 5 N 4.941218 3.369702 6.040038 2.975042 0.000000 6 N 2.557699 5.337423 8.666601 3.075639 4.858688 7 N 5.852301 4.488292 6.284082 2.841198 1.350203 8 N 7.008592 4.511310 5.880391 4.799386 2.183568 9 N 9.328524 12.824214 15.686248 9.474902 11.222152 10 C 3.786690 2.865914 5.650499 1.406407 2.456052 11 C 2.829638 3.119259 6.344834 2.384894 3.809209 12 C 3.543404 2.883905 6.361729 2.398229 1.445131 13 C 4.970076 2.361563 4.124093 2.411426 2.822561 14 C 3.954077 4.141120 6.358581 2.807126 4.993325 15 C 1.743286 4.157575 7.805654 2.977157 4.290676 16 C 5.210124 1.351995 3.580547 3.719839 3.282614 17 C 6.196991 3.606263 3.605012 2.741932 3.624588 18 C 2.533484 6.251658 9.921465 4.310577 5.664638 19 C 6.520860 2.334089 2.340026 4.850395 4.315310 20 C 7.351497 4.101269 2.349992 4.127277 4.583720 21 C 5.785884 3.399158 5.780854 4.212619 1.338873 22 C 1.710329 5.996372 10.105832 5.029205 5.791417 23 C 7.462256 3.583579 1.340216 4.976944 4.847018 24 C 3.971426 7.625964 11.066703 5.110276 6.665842 25 C 6.972034 4.996833 6.157804 4.057094 2.083985 26 C 4.692451 8.701988 12.365233 6.453794 7.744158 27 C 4.963110 8.060354 11.000016 4.866451 6.835485 28 C 6.063483 9.975034 13.459731 7.382057 8.796514 29 C 6.277300 9.418590 12.211557 6.036984 8.005131 30 C 6.748450 10.301299 13.393920 7.206415 8.916947 31 C 8.171242 11.689635 14.646417 8.435256 10.171865 32 H 2.788486 2.392168 6.060776 3.295982 4.032944 33 H 3.236910 3.872015 7.397238 2.524650 2.072517 34 H 3.184629 2.297440 6.429585 3.339557 2.055342 35 H 4.386756 4.974597 6.910457 2.510323 5.181335 36 H 4.820741 3.960526 5.425661 3.092418 5.111952 37 H 3.909503 4.667861 7.042318 3.831151 5.900324 38 H 5.131438 4.526952 6.302920 0.971615 2.522103 39 H 6.390477 4.478952 4.486545 2.329412 3.892361 40 H 6.938883 2.573586 2.603257 5.817675 4.983122 41 H 8.298854 5.180636 2.589066 4.749568 5.408281 42 H 5.648126 2.990556 5.848254 4.863865 2.123803 43 H 2.442526 6.799820 11.062871 6.058462 6.586709 44 H 7.925274 5.990128 6.566875 4.655655 3.121571 45 H 4.421452 8.664846 12.603454 6.928675 7.922269 46 H 4.892318 7.451926 10.081802 3.977762 6.233561 47 H 6.760436 10.823895 14.448618 8.405959 9.670276 48 H 7.097883 9.900922 12.327882 6.218445 8.362694 6 7 8 9 10 6 N 0.000000 7 N 5.203861 0.000000 8 N 7.028397 2.251498 0.000000 9 N 7.589556 10.926668 13.014014 0.000000 10 C 3.206104 2.955357 4.401920 10.343979 0.000000 11 C 2.479771 4.452523 5.824826 10.010091 1.553492 12 C 3.578154 2.420345 3.594050 10.432018 1.543457 13 C 4.636094 3.281093 4.147189 11.760173 1.526418 14 C 2.980679 5.377079 6.881285 10.011997 2.539379 15 C 1.295235 4.924582 6.456227 8.845347 2.526130 16 C 5.505280 4.074058 4.245445 12.876885 2.557953 17 C 5.434113 3.598613 4.517736 12.113416 2.540567 18 C 1.375797 6.064692 7.816670 6.845033 4.389750 19 C 6.826815 4.960239 4.705498 14.159735 3.846174 20 C 6.768904 4.565714 4.953643 13.457329 3.829718 21 C 6.083232 2.197314 1.321075 12.483535 3.520747 22 C 2.309340 6.452503 7.902710 7.752307 4.739238 23 C 7.345146 5.140587 5.021270 14.397200 4.310286 24 C 2.448479 6.838383 8.750791 5.378757 5.505773 25 C 6.509456 1.320305 1.352107 12.076984 4.057654 26 C 3.734522 7.966503 9.785630 4.820134 6.773407 27 C 2.820505 6.748685 8.843771 4.820529 5.594350 28 C 4.865267 8.865829 10.773481 3.501909 7.877765 29 C 4.201957 7.785193 9.922506 3.501765 6.885922 30 C 5.056013 8.788151 10.840113 2.586259 7.930648 31 C 6.448486 9.941539 12.019105 1.159561 9.250418 32 H 3.318605 4.916933 5.905592 10.905014 2.132831 33 H 3.017836 2.715219 4.196074 9.464495 2.150590 34 H 3.977688 3.295389 3.911186 11.033814 2.194110 35 H 2.727809 5.317392 7.084537 9.207424 2.809679 36 H 4.013305 5.451983 6.765717 10.959589 2.750765 37 H 3.219173 6.383883 7.831066 10.050979 3.485415 38 H 3.790009 2.022841 4.123770 9.716410 1.926987 39 H 5.191654 3.547481 4.891067 11.394735 2.708173 40 H 7.568702 5.763582 5.187534 15.010787 4.704403 41 H 7.498564 5.172975 5.592675 13.845732 4.699414 42 H 6.386719 3.221633 2.148601 13.040759 3.915737 43 H 3.348696 7.281774 8.626849 7.722538 5.746994 44 H 7.239524 2.096557 2.144253 12.324812 4.891244 45 H 4.094892 8.304246 9.957517 5.620080 7.044934 46 H 2.438860 6.064927 8.217816 5.637023 4.838530 47 H 5.828491 9.780610 11.619464 3.483734 8.844214 48 H 4.828514 7.984659 10.187100 3.483566 7.229520 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516091 2.524409 0.000000 14 C 1.526017 3.890795 3.054161 0.000000 15 C 1.500150 2.876322 3.848189 2.482201 0.000000 16 C 3.166351 3.065123 1.390044 3.839020 4.483955 17 C 3.538374 3.649121 1.392205 3.573063 4.871376 18 C 3.659973 4.400585 5.861018 4.259167 2.213809 19 C 4.437004 4.368971 2.443187 4.850210 5.816259 20 C 4.712430 4.803986 2.431738 4.633034 6.126240 21 C 4.793223 2.523264 3.432106 5.994410 5.376809 22 C 3.901954 4.473597 6.137137 4.769684 2.429287 23 C 5.049902 5.066360 2.783885 5.155985 6.497087 24 C 4.919799 5.544094 6.993847 5.289797 3.574039 25 C 5.581896 3.464011 3.998342 6.491605 6.157063 26 C 6.148082 6.641867 8.275825 6.581790 4.716050 27 C 5.193603 5.855129 7.017663 5.293016 4.109041 28 C 7.334704 7.787187 9.377774 7.640239 5.960085 29 C 6.551966 7.125642 8.283584 6.557348 5.490750 30 C 7.512260 8.002973 9.385574 7.633550 6.287922 31 C 8.883959 9.332479 10.683392 8.931415 7.696353 32 H 1.090421 2.802203 2.632018 2.152651 2.108921 33 H 2.846952 1.088502 3.443955 4.169200 2.625437 34 H 2.715763 1.085484 2.893258 4.193754 3.015030 35 H 2.153177 4.161135 3.517263 1.086992 2.720224 36 H 2.163798 4.222181 2.678800 1.088686 3.432336 37 H 2.157624 4.687472 3.994393 1.088451 2.727187 38 H 3.217832 2.427931 2.676986 3.756105 3.736579 39 H 3.718173 3.897214 2.125151 3.560770 4.885662 40 H 5.153961 5.039862 3.415769 5.641016 6.465981 41 H 5.587579 5.716958 3.413996 5.323647 6.974721 42 H 4.944611 2.859108 3.758189 6.230425 5.516714 43 H 4.933419 5.329684 7.130496 5.814569 3.485213 44 H 6.436108 4.443655 4.779987 7.212138 7.011157 45 H 6.334659 6.773739 8.533702 6.910420 4.843388 46 H 4.539677 5.299408 6.186018 4.506442 3.701973 47 H 8.272095 8.666196 10.353232 8.623282 6.853547 48 H 7.011936 7.590089 8.540447 6.864664 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618839 6.743561 0.000000 19 C 1.380345 2.780318 7.973131 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410678 4.182232 6.836505 4.138208 4.804080 22 C 6.631674 7.218590 1.368574 7.985628 8.492336 23 C 2.357781 2.379796 8.595282 1.383277 1.382086 24 C 7.887910 7.715188 1.466500 9.231248 9.083484 25 C 4.525724 4.135684 7.347312 5.119583 4.766314 26 C 9.090072 9.062540 2.502877 10.450992 10.430033 27 C 8.091702 7.500152 2.474412 9.379071 8.864398 28 C 10.282304 10.051868 3.768530 11.633163 11.429279 29 C 9.407551 8.662828 3.750554 10.676365 10.014067 30 C 10.429337 9.877569 4.258805 11.740269 11.245357 31 C 11.772204 11.092186 5.685483 13.067086 12.447803 32 H 2.762478 3.830740 4.305397 3.980673 4.796952 33 H 4.117805 4.453460 3.630873 5.440121 5.704015 34 H 2.948166 4.200785 4.651027 4.234490 5.202742 35 H 4.557915 3.782463 4.044922 5.573168 4.940632 36 H 3.381464 2.936566 5.318355 4.156411 3.786631 37 H 4.560213 4.568671 4.300809 5.513707 5.517138 38 H 3.949359 2.842649 4.895398 4.994837 4.151209 39 H 3.343285 1.079623 6.517480 3.859898 2.142479 40 H 2.146512 3.859151 8.637896 1.078885 3.402913 41 H 3.828900 2.159414 8.837427 3.391492 1.079592 42 H 3.353126 4.695403 7.065756 4.017356 5.210470 43 H 7.544016 8.250222 2.210284 8.889651 9.512388 44 H 5.393274 4.648670 8.085251 5.858500 5.160891 45 H 9.206317 9.448659 2.733148 10.574218 10.794287 46 H 7.338080 6.552514 2.660213 8.576829 7.901104 47 H 11.206758 11.074419 4.640932 12.568359 12.452158 48 H 9.750109 8.750538 4.615134 10.960500 10.063524 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761427 8.800996 0.000000 24 C 7.896217 2.531851 9.738080 0.000000 25 C 2.087129 7.657117 5.202359 8.122406 0.000000 26 C 8.912021 3.017934 11.033314 1.399095 9.211174 27 C 8.141080 3.764922 9.692048 1.398718 8.031489 28 C 9.995281 4.397659 12.129702 2.417546 10.091979 29 C 9.312051 4.943823 10.918215 2.418290 9.023554 30 C 10.180836 5.202237 12.082003 2.792499 10.010147 31 C 11.436081 6.605467 13.346908 4.219196 11.123426 32 H 4.767357 4.221349 4.829384 5.677515 5.908337 33 H 3.238358 3.780909 6.088333 4.661833 3.880022 34 H 2.642352 4.406191 5.187506 5.937321 4.126708 35 H 6.316037 4.846375 5.701762 4.825972 6.494108 36 H 5.972474 5.788614 4.296789 6.344100 6.424782 37 H 6.863824 4.692775 5.909630 5.329492 7.510073 38 H 3.744424 5.590344 5.040458 5.599363 3.221504 39 H 4.668098 7.182924 3.363000 7.318867 4.213439 40 H 4.589891 8.502863 2.156405 9.959586 5.817666 41 H 5.635188 9.353971 2.137014 9.740749 5.274166 42 H 1.077115 6.822278 4.895811 8.238311 3.143541 43 H 7.510254 1.076282 9.768351 2.937916 8.440945 44 H 3.128000 8.504341 5.727434 8.732421 1.077059 45 H 9.000694 2.719389 11.276750 2.156606 9.518084 46 H 7.564612 4.027201 8.791924 2.139453 7.353057 47 H 10.826353 5.055559 13.115504 3.397028 10.980775 48 H 9.685713 5.882184 11.069389 3.398071 9.184822 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782949 1.382014 2.421621 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118204 8.060074 7.492601 8.367419 33 H 5.702826 5.015589 6.812551 6.246802 7.051562 34 H 6.926116 6.455812 8.163742 7.767814 8.539726 35 H 6.178054 4.575489 7.103524 5.757149 6.927179 36 H 7.653891 6.268766 8.694731 7.498243 8.630442 37 H 6.517023 5.458974 7.590396 6.699573 7.673527 38 H 6.893127 5.304457 7.759131 6.382800 7.540197 39 H 8.694815 6.926243 9.576339 7.996891 9.269812 40 H 11.122586 10.212854 12.353146 11.537445 12.547675 41 H 11.112810 9.388627 12.037271 10.458571 11.743538 42 H 9.189145 8.637206 10.351293 9.863269 10.662512 43 H 2.908365 4.307742 4.241355 5.305497 5.281467 44 H 9.823993 8.502048 10.603462 9.386429 10.405937 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383108 1.079591 3.861668 2.140898 3.387015 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863294 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369814 3.318818 0.000000 34 H 9.909707 2.561360 1.772647 0.000000 35 H 8.162626 3.051401 4.245844 4.686481 0.000000 36 H 9.899616 2.502524 4.719793 4.512958 1.770743 37 H 8.970855 2.478219 4.894757 4.821679 1.768293 38 H 8.713031 4.021779 2.544809 3.482207 3.454302 39 H 10.416298 4.278386 4.487954 4.651811 3.448694 40 H 13.900932 4.516144 6.118428 4.701628 6.456217 41 H 12.881495 5.765954 6.551643 6.204194 5.486969 42 H 11.963741 4.685906 3.630393 2.540574 6.708063 43 H 6.614391 5.154723 4.596203 5.166086 5.904509 44 H 11.431953 6.842613 4.767199 5.174686 7.102901 45 H 4.570295 6.834559 5.859109 6.894164 6.664366 46 H 4.584628 5.546040 4.577719 5.998676 3.685683 47 H 2.667699 8.937592 7.673749 8.976694 8.131015 48 H 2.667346 8.015173 6.766242 8.330247 5.952814 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935284 4.792657 0.000000 39 H 3.061500 4.608907 2.381232 0.000000 40 H 4.977946 6.181898 5.966555 4.938703 0.000000 41 H 4.436527 6.201566 4.705972 2.493338 4.286114 42 H 6.206954 6.988937 4.556925 5.337532 4.233687 43 H 6.830319 5.665812 6.565421 8.234384 9.341084 44 H 7.102102 8.264601 3.738401 4.569271 6.585308 45 H 7.989428 6.769486 7.381992 9.192533 11.158764 46 H 5.410807 4.803318 4.449133 5.924484 9.460464 47 H 9.689985 8.521354 8.766897 10.624867 13.251717 48 H 7.718157 7.075819 6.508178 7.981050 11.877275 41 42 43 44 45 41 H 0.000000 42 H 6.127798 0.000000 43 H 10.392847 7.468774 0.000000 44 H 5.468493 4.156261 9.291845 0.000000 45 H 11.550429 9.158536 2.244470 10.208018 0.000000 46 H 8.378242 8.119939 4.776452 7.796251 4.282053 47 H 13.082067 11.137539 4.688968 11.499843 2.448323 48 H 10.402021 10.321967 6.323705 9.439666 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900699 0.0620352 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4187664272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3789500856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000000601 -0.000003455 -0.000002080 2 9 0.000000343 -0.000003294 -0.000000996 3 9 0.000000267 0.000000008 -0.000000418 4 8 -0.000000002 0.000001282 0.000000576 5 7 -0.000000418 -0.000002184 0.000002656 6 7 0.000000636 0.000000122 -0.000001575 7 7 -0.000000656 -0.000000303 0.000004084 8 7 -0.000001100 -0.000002355 0.000004756 9 7 -0.000000324 0.000004794 0.000000256 10 6 0.000000210 -0.000000151 -0.000000092 11 6 0.000000265 -0.000000543 -0.000001782 12 6 -0.000000342 -0.000001441 0.000001440 13 6 -0.000000184 -0.000000246 -0.000000098 14 6 0.000000614 0.000000749 -0.000003260 15 6 0.000000397 -0.000000847 -0.000001453 16 6 -0.000000031 -0.000001917 -0.000000336 17 6 -0.000000126 0.000001349 0.000000100 18 6 -0.000000116 -0.000000853 -0.000001351 19 6 0.000000810 -0.000001632 -0.000000363 20 6 -0.000000142 0.000001457 0.000000036 21 6 -0.000000292 -0.000002543 0.000004063 22 6 0.000000744 -0.000002301 -0.000001577 23 6 -0.000000234 -0.000000018 -0.000000851 24 6 0.000000435 0.000000531 -0.000000803 25 6 -0.000001405 -0.000000244 0.000005452 26 6 0.000000285 -0.000000250 -0.000000883 27 6 -0.000000032 0.000002456 -0.000000998 28 6 0.000000073 0.000000799 -0.000000307 29 6 -0.000000443 0.000003428 -0.000000288 30 6 -0.000000110 0.000002733 -0.000000465 31 6 -0.000000359 0.000004008 0.000000277 32 1 0.000000569 -0.000001798 -0.000002392 33 1 -0.000000300 -0.000001591 0.000001760 34 1 0.000000051 -0.000003248 0.000000658 35 1 0.000000462 0.000002236 -0.000002641 36 1 0.000000697 0.000001372 -0.000003108 37 1 0.000000885 0.000000774 -0.000004419 38 1 -0.000000661 0.000001336 0.000001939 39 1 -0.000000277 0.000002614 0.000000526 40 1 0.000000330 -0.000002927 -0.000001015 41 1 -0.000000253 0.000002756 0.000000184 42 1 -0.000000355 -0.000004198 0.000003018 43 1 0.000000624 -0.000003414 -0.000001778 44 1 -0.000001313 0.000000378 0.000006150 45 1 0.000000384 -0.000001584 -0.000001419 46 1 -0.000000017 0.000002888 -0.000000499 47 1 0.000000169 0.000000352 -0.000000700 48 1 -0.000000361 0.000004917 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006150 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000094 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= -1.50D-11 DEPred=-3.35D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00253 0.00346 0.00375 0.00636 Eigenvalues --- 0.00831 0.01002 0.01298 0.01434 0.01610 Eigenvalues --- 0.01749 0.01869 0.01940 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02227 0.02231 Eigenvalues --- 0.02236 0.02243 0.02256 0.02275 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02500 Eigenvalues --- 0.02540 0.02583 0.02755 0.03281 0.04033 Eigenvalues --- 0.04900 0.04971 0.05196 0.05470 0.05620 Eigenvalues --- 0.05674 0.05753 0.05997 0.06478 0.06529 Eigenvalues --- 0.07583 0.08263 0.08677 0.09327 0.12671 Eigenvalues --- 0.14728 0.15360 0.15600 0.15983 0.15994 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16013 Eigenvalues --- 0.16028 0.16055 0.16079 0.16542 0.17271 Eigenvalues --- 0.18012 0.19755 0.20321 0.21928 0.22177 Eigenvalues --- 0.22628 0.22862 0.23104 0.23958 0.24096 Eigenvalues --- 0.24351 0.24550 0.24747 0.24971 0.25082 Eigenvalues --- 0.25265 0.25896 0.26760 0.26974 0.27662 Eigenvalues --- 0.28535 0.29506 0.29640 0.30437 0.31659 Eigenvalues --- 0.32898 0.33392 0.34455 0.34890 0.34978 Eigenvalues --- 0.35011 0.35042 0.35274 0.35472 0.35878 Eigenvalues --- 0.35932 0.35947 0.35982 0.36018 0.36063 Eigenvalues --- 0.36149 0.36329 0.36499 0.36542 0.36863 Eigenvalues --- 0.37793 0.41673 0.42517 0.42640 0.42994 Eigenvalues --- 0.43592 0.44909 0.45431 0.46385 0.46953 Eigenvalues --- 0.47093 0.47431 0.47993 0.48229 0.48440 Eigenvalues --- 0.48632 0.49859 0.50076 0.51650 0.52433 Eigenvalues --- 0.53484 0.53749 0.56004 0.57483 0.61443 Eigenvalues --- 0.65903 0.66953 1.28630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.15927581D-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: 0.44998 0.55002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 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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=-4.152716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564544 2.599842 2 9 0 -3.557524 -0.954971 1.730055 3 9 0 -6.923276 -0.957163 -1.512516 4 8 0 -0.782781 0.322845 -1.210372 5 7 0 -2.190315 1.985950 0.815415 6 7 0 1.565143 -1.041406 0.233791 7 7 0 -1.982459 2.729216 -0.292465 8 7 0 -3.806096 3.454692 0.810837 9 7 0 8.666806 0.761336 -1.745560 10 6 0 -1.503948 -0.181638 -0.113379 11 6 0 -0.863043 -1.543063 0.272756 12 6 0 -1.380805 0.813993 1.059572 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470788 -0.935635 15 6 0 0.493391 -1.361056 0.887094 16 6 0 -3.929601 -0.772996 0.443068 17 6 0 -3.407207 -0.213506 -1.795958 18 6 0 2.658292 -0.932638 1.062049 19 6 0 -5.260553 -0.968905 0.133976 20 6 0 -4.733960 -0.399596 -2.159414 21 6 0 -3.286114 2.421690 1.449402 22 6 0 2.398955 -1.179835 2.382895 23 6 0 -5.637166 -0.774500 -1.182772 24 6 0 3.955673 -0.572923 0.480646 25 6 0 -2.976479 3.597024 -0.247308 26 6 0 5.120964 -0.529029 1.253717 27 6 0 4.036779 -0.265065 -0.881359 28 6 0 6.332991 -0.185536 0.687569 29 6 0 5.244112 0.079050 -1.459194 30 6 0 6.400927 0.120998 -0.675749 31 6 0 7.650915 0.474428 -1.265735 32 1 0 -1.516423 -1.984725 1.025783 33 1 0 -0.338452 1.115719 1.145002 34 1 0 -1.705069 0.377083 1.998846 35 1 0 -0.101382 -2.047752 -1.676945 36 1 0 -1.756110 -2.607119 -1.386231 37 1 0 -0.393848 -3.444478 -0.632683 38 1 0 -1.026627 1.259005 -1.300807 39 1 0 -2.679432 0.074242 -2.539685 40 1 0 -5.971772 -1.258463 0.891813 41 1 0 -5.066946 -0.258611 -3.176647 42 1 0 -3.653578 1.968074 2.354597 43 1 0 3.073661 -1.158535 3.221168 44 1 0 -3.098462 4.356341 -1.001373 45 1 0 5.086126 -0.769492 2.306676 46 1 0 3.136950 -0.299101 -1.476897 47 1 0 7.227885 -0.155293 1.291826 48 1 0 5.297885 0.315977 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518748 4.240062 6.279761 0.000000 5 N 4.941241 3.369695 6.040041 2.975044 0.000000 6 N 2.557699 5.337415 8.666600 3.075636 4.858666 7 N 5.852330 4.488279 6.284074 2.841198 1.350203 8 N 7.008611 4.511305 5.880412 4.799394 2.183568 9 N 9.328523 12.824190 15.686243 9.474882 11.222092 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543426 2.883902 6.361731 2.398230 1.445131 13 C 4.970082 2.361563 4.124093 2.411427 2.822563 14 C 3.954066 4.141133 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977163 4.290672 16 C 5.210125 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251648 9.921463 4.310582 5.664625 19 C 6.520858 2.334089 2.340026 4.850395 4.315309 20 C 7.351500 4.101269 2.349992 4.127278 4.583729 21 C 5.785900 3.399157 5.780878 4.212626 1.338873 22 C 1.710329 5.996366 10.105830 5.029221 5.791424 23 C 7.462255 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066701 5.110273 6.665814 25 C 6.972060 4.996822 6.157806 4.057099 2.083985 26 C 4.692451 8.701981 12.365236 6.453807 7.744161 27 C 4.963109 8.060328 11.000008 4.866420 6.835409 28 C 6.063483 9.975024 13.459733 7.382062 8.796502 29 C 6.277298 9.418562 12.211549 6.036952 8.005050 30 C 6.748449 10.301279 13.393917 7.206402 8.916897 31 C 8.171240 11.689613 14.646412 8.435239 10.171809 32 H 2.788485 2.392172 6.060768 3.295982 4.032945 33 H 3.236940 3.872011 7.397240 2.524652 2.072517 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974610 6.910475 2.510323 5.181337 36 H 4.820733 3.960546 5.425672 3.092407 5.111953 37 H 3.909484 4.667871 7.042320 3.831150 5.900324 38 H 5.131466 4.526948 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938879 2.573587 2.603255 5.817675 4.983119 41 H 8.298856 5.180637 2.589067 4.749569 5.408292 42 H 5.648134 2.990563 5.848290 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058479 6.586719 44 H 7.925302 5.990115 6.566871 4.655659 3.121571 45 H 4.421452 8.664848 12.603460 6.928701 7.922305 46 H 4.892315 7.451892 10.081789 3.977705 6.233451 47 H 6.760436 10.823889 14.448623 8.405973 9.670283 48 H 7.097882 9.900888 12.327871 6.218397 8.362586 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028377 2.251498 0.000000 9 N 7.589554 10.926614 13.013939 0.000000 10 C 3.206096 2.955354 4.401926 10.343957 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578132 2.420345 3.594050 10.431971 1.543457 13 C 4.636089 3.281087 4.147201 11.760158 1.526418 14 C 2.980686 5.377076 6.881295 10.012009 2.539380 15 C 1.295235 4.924583 6.456224 8.845345 2.526131 16 C 5.505275 4.074047 4.245450 12.876868 2.557954 17 C 5.434111 3.598612 4.517761 12.113408 2.540567 18 C 1.375797 6.064689 7.816654 6.845032 4.389746 19 C 6.826811 4.960227 4.705507 14.159722 3.846174 20 C 6.768903 4.565712 4.953671 13.457324 3.829719 21 C 6.083209 2.197313 1.321075 12.483463 3.520754 22 C 2.309340 6.452521 7.902712 7.752306 4.739244 23 C 7.345144 5.140579 5.021290 14.397192 4.310287 24 C 2.448479 6.838365 8.750758 5.378756 5.505764 25 C 6.509441 1.320305 1.352107 12.076919 4.057656 26 C 3.734520 7.966521 9.785631 4.820135 6.773410 27 C 2.820505 6.748610 8.843687 4.820528 5.594319 28 C 4.865265 8.865831 10.773465 3.501910 7.877763 29 C 4.201956 7.785112 9.922413 3.501764 6.885891 30 C 5.056012 8.788110 10.840054 2.586259 7.930630 31 C 6.448484 9.941490 12.019036 1.159561 9.250398 32 H 3.318606 4.916930 5.905595 10.905014 2.132831 33 H 3.017808 2.715225 4.196072 9.464439 2.150590 34 H 3.977665 3.295389 3.911184 11.033767 2.194109 35 H 2.727811 5.317392 7.084550 9.207432 2.809682 36 H 4.013309 5.451975 6.765730 10.959598 2.750763 37 H 3.219189 6.383880 7.831074 10.051011 3.485416 38 H 3.790007 2.022842 4.123776 9.716384 1.926985 39 H 5.191653 3.547486 4.891095 11.394729 2.708173 40 H 7.568698 5.763568 5.187537 15.010772 4.704404 41 H 7.498564 5.172976 5.592709 13.845731 4.699414 42 H 6.386692 3.221632 2.148601 13.040681 3.915747 43 H 3.348696 7.281797 8.626854 7.722536 5.747002 44 H 7.239511 2.096557 2.144254 12.324748 4.891244 45 H 4.094888 8.304299 9.957554 5.620081 7.044950 46 H 2.438862 6.064811 8.217699 5.637022 4.838482 47 H 5.828489 9.780634 11.619470 3.483735 8.844219 48 H 4.828515 7.984543 10.186974 3.483564 7.229479 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839031 4.483953 17 C 3.538371 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400571 5.861016 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850221 5.816256 20 C 4.712427 4.803990 2.431738 4.633036 6.126240 21 C 4.793228 2.523263 3.432122 5.994421 5.376803 22 C 3.901955 4.473602 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155993 6.497085 24 C 4.919798 5.544068 6.993841 5.289803 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641867 8.275829 6.581781 4.716048 27 C 5.193603 5.855065 7.017642 5.293042 4.109041 28 C 7.334702 7.787175 9.377773 7.640235 5.960083 29 C 6.551965 7.125577 8.283562 6.557373 5.490749 30 C 7.512258 8.002932 9.385562 7.633560 6.287921 31 C 8.883958 9.332433 10.683378 8.931428 7.696351 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193752 3.015020 35 H 2.153178 4.161134 3.517274 1.086992 2.720221 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756101 3.736587 39 H 3.718168 3.897219 2.125150 3.560763 4.885663 40 H 5.153964 5.039861 3.415769 5.641031 6.465979 41 H 5.587576 5.716963 3.413997 5.323646 6.974720 42 H 4.944616 2.859107 3.758211 6.230440 5.516704 43 H 4.933420 5.329693 7.130500 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334655 6.773765 8.533714 6.910398 4.843385 46 H 4.539677 5.299317 6.185985 4.506485 3.701973 47 H 8.272093 8.666198 10.353237 8.623272 6.853545 48 H 7.011937 7.590005 8.540418 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743562 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182257 6.836484 4.138223 4.804109 22 C 6.631672 7.218595 1.368574 7.985624 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887902 7.715187 1.466500 9.231241 9.083485 25 C 4.525719 4.135696 7.347305 5.119578 4.766326 26 C 9.090071 9.062547 2.502876 10.450990 10.430040 27 C 8.091681 7.500138 2.474412 9.379055 8.864389 28 C 10.282300 10.051873 3.768529 11.633160 11.429285 29 C 9.407529 8.662813 3.750553 10.676347 10.014057 30 C 10.429323 9.877563 4.258804 11.740258 11.245354 31 C 11.772188 11.092179 5.685482 13.067073 12.447799 32 H 2.762476 3.830731 4.305397 3.980668 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704020 34 H 2.948164 4.200786 4.651008 4.234488 5.202743 35 H 4.557929 3.782473 4.044919 5.573185 4.940645 36 H 3.381480 2.936560 5.318355 4.156428 3.786630 37 H 4.560219 4.568667 4.300816 5.513714 5.517135 38 H 3.949353 2.842644 4.895407 4.994829 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695433 7.065728 4.017384 5.210507 43 H 7.544014 8.250229 2.210283 8.889647 9.512392 44 H 5.393265 4.648677 8.085248 5.858490 5.160897 45 H 9.206323 9.448674 2.733147 10.574222 10.794298 46 H 7.338050 6.552489 2.660212 8.576806 7.901086 47 H 11.206759 11.074429 4.640932 12.568360 12.452168 48 H 9.750081 8.750516 4.615134 10.960478 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761451 8.800995 0.000000 24 C 7.896181 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202362 8.122384 0.000000 26 C 8.912013 3.017934 11.033317 1.399095 9.211187 27 C 8.140998 3.764921 9.692037 1.398718 8.031410 28 C 9.995259 4.397659 12.129704 2.417546 10.091977 29 C 9.311963 4.943821 10.918204 2.418290 9.023466 30 C 10.180776 5.202235 12.081998 2.792497 10.010098 31 C 11.436013 6.605465 13.346902 4.219195 11.123367 32 H 4.767363 4.221349 4.829377 5.677517 5.908336 33 H 3.238353 3.780918 6.088336 4.661801 3.880025 34 H 2.642350 4.406189 5.187506 5.937293 4.126707 35 H 6.316049 4.846367 5.701778 4.825974 6.494116 36 H 5.972490 5.788611 4.296799 6.344103 6.424783 37 H 6.863832 4.692768 5.909632 5.329509 7.510076 38 H 3.744431 5.590368 5.040451 5.599362 3.221509 39 H 4.668124 7.182933 3.363000 7.318869 4.213457 40 H 4.589902 8.502857 2.156405 9.959578 5.817657 41 H 5.635220 9.353975 2.137014 9.740752 5.274183 42 H 1.077115 6.822264 4.895846 8.238268 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440963 44 H 3.128000 8.504359 5.727430 8.732403 1.077059 45 H 9.000720 2.719390 11.276758 2.156605 9.518135 46 H 7.564501 4.027198 8.791906 2.139454 7.352938 47 H 10.826349 5.055560 13.115509 3.397028 10.980795 48 H 9.685598 5.882182 11.069372 3.398071 9.184697 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702827 5.015510 6.812537 6.246723 7.051512 34 H 6.926109 6.455753 8.163725 7.767753 8.539684 35 H 6.178041 4.575512 7.103516 5.757171 6.927185 36 H 7.653883 6.268785 8.694726 7.498262 8.630449 37 H 6.517016 5.459026 7.590397 6.699624 7.673555 38 H 6.893151 5.304414 7.759144 6.382754 7.540180 39 H 8.694826 6.926230 9.576347 7.996877 9.269809 40 H 11.122582 10.212838 12.353141 11.537428 12.547663 41 H 11.112820 9.388621 12.037279 10.458565 11.743539 42 H 9.189127 8.637124 10.351261 9.863180 10.662446 43 H 2.908366 4.307738 4.241354 5.305494 5.281464 44 H 9.824013 8.501968 10.603466 9.386340 10.405891 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369760 3.318822 0.000000 34 H 9.909662 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245838 4.686478 0.000000 36 H 9.899624 2.502526 4.719790 4.512960 1.770743 37 H 8.970886 2.478217 4.894755 4.821677 1.768294 38 H 8.713009 4.021778 2.544818 3.482209 3.454301 39 H 10.416293 4.278375 4.487960 4.651813 3.448698 40 H 13.900918 4.516142 6.118427 4.701626 6.456235 41 H 12.881495 5.765943 6.551648 6.204197 5.486981 42 H 11.963668 4.685915 3.630385 2.540571 6.708076 43 H 6.614387 5.154724 4.596216 5.166086 5.904500 44 H 11.431896 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834554 5.859142 6.894180 6.664340 46 H 4.584628 5.546044 4.577607 5.998597 3.685728 47 H 2.667699 8.937590 7.673753 8.976690 8.131000 48 H 2.667345 8.015178 6.766141 8.330171 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061483 4.608898 2.381228 0.000000 40 H 4.977968 6.181907 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206978 6.988948 4.556932 5.337561 4.233710 43 H 6.830315 5.665803 6.565448 8.234394 9.341078 44 H 7.102099 8.264602 3.738403 4.569285 6.585294 45 H 7.989407 6.769453 7.382038 9.192551 11.158765 46 H 5.410841 4.803397 4.449053 5.924458 9.460443 47 H 9.689974 8.521343 8.766923 10.624881 13.251715 48 H 7.718187 7.075891 6.508106 7.981027 11.877254 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392852 7.468760 0.000000 44 H 5.468504 4.156261 9.291868 0.000000 45 H 11.550442 9.158548 2.244475 10.208077 0.000000 46 H 8.378228 8.119834 4.776447 7.796130 4.282053 47 H 13.082079 11.137523 4.688969 11.499872 2.448324 48 H 10.402009 10.321856 6.323701 9.439535 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191347406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793184163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1300 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3114. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3330 2933. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000704 -0.000003242 -0.000001985 2 9 0.000000389 -0.000003329 -0.000000867 3 9 0.000000089 -0.000000001 -0.000000533 4 8 -0.000000214 0.000001374 0.000000621 5 7 -0.000000554 -0.000001761 0.000003026 6 7 0.000000479 0.000000195 -0.000001468 7 7 -0.000000785 -0.000000221 0.000003994 8 7 -0.000000924 -0.000002198 0.000005066 9 7 -0.000000412 0.000004823 0.000000376 10 6 -0.000000036 -0.000000290 0.000000027 11 6 0.000000379 -0.000000612 -0.000001925 12 6 -0.000000210 -0.000001773 0.000001341 13 6 -0.000000010 -0.000000240 -0.000000111 14 6 0.000000599 0.000001007 -0.000003109 15 6 0.000000367 -0.000001097 -0.000001633 16 6 0.000000281 -0.000001731 -0.000000551 17 6 -0.000000082 0.000001395 0.000000207 18 6 0.000000345 -0.000000677 -0.000001243 19 6 0.000000310 -0.000001710 -0.000000658 20 6 -0.000000095 0.000001509 -0.000000011 21 6 -0.000000557 -0.000002882 0.000003586 22 6 0.000000531 -0.000002466 -0.000001740 23 6 0.000000067 -0.000000074 -0.000000380 24 6 0.000000165 0.000000494 -0.000000946 25 6 -0.000001201 -0.000000507 0.000005201 26 6 0.000000175 -0.000000198 -0.000001048 27 6 -0.000000057 0.000002317 -0.000000524 28 6 0.000000067 0.000000901 -0.000000609 29 6 -0.000000223 0.000003453 -0.000000283 30 6 -0.000000150 0.000002741 -0.000000250 31 6 -0.000000168 0.000003938 0.000000030 32 1 0.000000633 -0.000001816 -0.000002361 33 1 -0.000000230 -0.000001631 0.000001647 34 1 0.000000050 -0.000003166 0.000000776 35 1 0.000000421 0.000002206 -0.000002587 36 1 0.000000608 0.000001336 -0.000003179 37 1 0.000000921 0.000000714 -0.000004414 38 1 -0.000000503 0.000001436 0.000001897 39 1 -0.000000277 0.000002602 0.000000458 40 1 0.000000409 -0.000002928 -0.000001016 41 1 -0.000000243 0.000002760 0.000000225 42 1 -0.000000384 -0.000004203 0.000003068 43 1 0.000000554 -0.000003410 -0.000001737 44 1 -0.000001374 0.000000429 0.000006207 45 1 0.000000407 -0.000001593 -0.000001368 46 1 -0.000000074 0.000002870 -0.000000558 47 1 0.000000148 0.000000375 -0.000000721 48 1 -0.000000334 0.000004881 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000023 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= 2.68D-11 DEPred=-4.15D-11 R=-6.46D-01 Trust test=-6.46D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00235 0.00335 0.00384 0.00625 Eigenvalues --- 0.00839 0.01003 0.01308 0.01425 0.01610 Eigenvalues --- 0.01758 0.01868 0.01938 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02228 0.02232 Eigenvalues --- 0.02236 0.02244 0.02256 0.02273 0.02285 Eigenvalues --- 0.02301 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02585 0.02757 0.03280 0.04050 Eigenvalues --- 0.04920 0.04981 0.05202 0.05458 0.05626 Eigenvalues --- 0.05673 0.05755 0.05991 0.06496 0.06542 Eigenvalues --- 0.07588 0.08289 0.08657 0.09363 0.12676 Eigenvalues --- 0.14834 0.15420 0.15596 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16026 0.16053 0.16081 0.16534 0.17274 Eigenvalues --- 0.18097 0.19781 0.20408 0.21956 0.22185 Eigenvalues --- 0.22765 0.22874 0.23104 0.24021 0.24091 Eigenvalues --- 0.24344 0.24550 0.24752 0.24975 0.25078 Eigenvalues --- 0.25258 0.25891 0.26740 0.27057 0.27799 Eigenvalues --- 0.28606 0.29511 0.29721 0.30556 0.31902 Eigenvalues --- 0.32904 0.33410 0.34482 0.34890 0.34978 Eigenvalues --- 0.35007 0.35042 0.35293 0.35474 0.35881 Eigenvalues --- 0.35934 0.35949 0.35986 0.36019 0.36066 Eigenvalues --- 0.36149 0.36328 0.36498 0.36551 0.36864 Eigenvalues --- 0.37831 0.41640 0.42507 0.42691 0.43008 Eigenvalues --- 0.43595 0.44958 0.45580 0.46394 0.46952 Eigenvalues --- 0.47085 0.47429 0.47996 0.48200 0.48436 Eigenvalues --- 0.48615 0.49751 0.50103 0.51659 0.52508 Eigenvalues --- 0.53482 0.53733 0.55971 0.57494 0.61705 Eigenvalues --- 0.65890 0.66880 1.28661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.03990053D-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: 0.85457 0.14543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.057921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564547 2.599838 2 9 0 -3.557522 -0.954971 1.730055 3 9 0 -6.923279 -0.957162 -1.512510 4 8 0 -0.782783 0.322846 -1.210375 5 7 0 -2.190314 1.985950 0.815416 6 7 0 1.565143 -1.041406 0.233789 7 7 0 -1.982459 2.729217 -0.292463 8 7 0 -3.806095 3.454690 0.810840 9 7 0 8.666809 0.761335 -1.745555 10 6 0 -1.503949 -0.181638 -0.113381 11 6 0 -0.863043 -1.543063 0.272752 12 6 0 -1.380803 0.813993 1.059571 13 6 0 -2.968589 -0.394117 -0.487055 14 6 0 -0.774472 -2.470787 -0.935640 15 6 0 0.493391 -1.361057 0.887091 16 6 0 -3.929601 -0.772996 0.443069 17 6 0 -3.407210 -0.213504 -1.795957 18 6 0 2.658291 -0.932638 1.062048 19 6 0 -5.260553 -0.968905 0.133979 20 6 0 -4.733964 -0.399594 -2.159411 21 6 0 -3.286112 2.421688 1.449403 22 6 0 2.398954 -1.179837 2.382893 23 6 0 -5.637168 -0.774499 -1.182768 24 6 0 3.955673 -0.572923 0.480646 25 6 0 -2.976479 3.597024 -0.247305 26 6 0 5.120961 -0.529018 1.253720 27 6 0 4.036782 -0.265076 -0.881361 28 6 0 6.332989 -0.185526 0.687573 29 6 0 5.244116 0.079039 -1.459196 30 6 0 6.400928 0.120998 -0.675746 31 6 0 7.650917 0.474427 -1.265732 32 1 0 -1.516423 -1.984726 1.025778 33 1 0 -0.338450 1.115718 1.145000 34 1 0 -1.705066 0.377081 1.998845 35 1 0 -0.101382 -2.047749 -1.676950 36 1 0 -1.756109 -2.607116 -1.386237 37 1 0 -0.393849 -3.444477 -0.632689 38 1 0 -1.026628 1.259006 -1.300808 39 1 0 -2.679436 0.074244 -2.539685 40 1 0 -5.971771 -1.258464 0.891817 41 1 0 -5.066951 -0.258609 -3.176644 42 1 0 -3.653576 1.968071 2.354598 43 1 0 3.073659 -1.158539 3.221166 44 1 0 -3.098463 4.356342 -1.001369 45 1 0 5.086121 -0.769472 2.306681 46 1 0 3.136955 -0.299120 -1.476902 47 1 0 7.227881 -0.155274 1.291833 48 1 0 5.297891 0.315958 -2.511883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941240 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337414 8.666601 3.075638 4.858666 7 N 5.852330 4.488279 6.284076 2.841198 1.350203 8 N 7.008609 4.511304 5.880411 4.799394 2.183568 9 N 9.328523 12.824190 15.686248 9.474886 11.222093 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543426 2.883902 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141135 6.358590 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290672 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251645 9.921463 4.310584 5.664623 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785898 3.399156 5.780877 4.212626 1.338873 22 C 1.710329 5.996363 10.105829 5.029222 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066703 5.110276 6.665813 25 C 6.972060 4.996822 6.157807 4.057099 2.083985 26 C 4.692450 8.701977 12.365235 6.453807 7.744154 27 C 4.963109 8.060329 11.000012 4.866426 6.835415 28 C 6.063482 9.975020 13.459734 7.382063 8.796496 29 C 6.277298 9.418563 12.211554 6.036958 8.005056 30 C 6.748449 10.301278 13.393920 7.206405 8.916897 31 C 8.171240 11.689612 14.646417 8.435243 10.171809 32 H 2.788484 2.392172 6.060766 3.295981 4.032945 33 H 3.236940 3.872011 7.397240 2.524652 2.072517 34 H 3.184642 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974611 6.910478 2.510323 5.181337 36 H 4.820734 3.960549 5.425674 3.092405 5.111953 37 H 3.909485 4.667872 7.042320 3.831149 5.900324 38 H 5.131467 4.526948 6.302913 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329413 3.892372 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180636 2.589067 4.749569 5.408292 42 H 5.648131 2.990562 5.848288 4.863873 2.123803 43 H 2.442527 6.799810 11.062866 6.058481 6.586718 44 H 7.925301 5.990114 6.566872 4.655658 3.121571 45 H 4.421451 8.664841 12.603457 6.928699 7.922293 46 H 4.892315 7.451895 10.081795 3.977716 6.233463 47 H 6.760435 10.823884 14.448622 8.405972 9.670274 48 H 7.097882 9.900891 12.327878 6.218406 8.362596 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028376 2.251498 0.000000 9 N 7.589554 10.926616 13.013941 0.000000 10 C 3.206096 2.955354 4.401925 10.343959 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578131 2.420345 3.594050 10.431971 1.543457 13 C 4.636090 3.281088 4.147200 11.760161 1.526418 14 C 2.980686 5.377076 6.881295 10.012010 2.539380 15 C 1.295235 4.924583 6.456224 8.845345 2.526131 16 C 5.505275 4.074048 4.245449 12.876870 2.557954 17 C 5.434113 3.598613 4.517760 12.113413 2.540567 18 C 1.375797 6.064688 7.816652 6.845032 4.389747 19 C 6.826811 4.960228 4.705506 14.159724 3.846174 20 C 6.768905 4.565713 4.953670 13.457330 3.829719 21 C 6.083208 2.197313 1.321075 12.483463 3.520754 22 C 2.309340 6.452520 7.902710 7.752306 4.739244 23 C 7.345145 5.140580 5.021289 14.397196 4.310287 24 C 2.448479 6.838365 8.750757 5.378756 5.505765 25 C 6.509441 1.320305 1.352107 12.076922 4.057655 26 C 3.734520 7.966514 9.785623 4.820135 6.773409 27 C 2.820505 6.748618 8.843695 4.820529 5.594323 28 C 4.865265 8.865826 10.773458 3.501910 7.877762 29 C 4.201956 7.785120 9.922420 3.501764 6.885895 30 C 5.056012 8.788111 10.840054 2.586259 7.930632 31 C 6.448485 9.941491 12.019037 1.159561 9.250400 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017807 2.715224 4.196072 9.464438 2.150590 34 H 3.977663 3.295388 3.911184 11.033765 2.194109 35 H 2.727811 5.317392 7.084550 9.207433 2.809683 36 H 4.013309 5.451975 6.765729 10.959598 2.750763 37 H 3.219190 6.383880 7.831073 10.051011 3.485416 38 H 3.790008 2.022842 4.123776 9.716388 1.926985 39 H 5.191655 3.547487 4.891094 11.394736 2.708173 40 H 7.568698 5.763569 5.187536 15.010774 4.704404 41 H 7.498566 5.172977 5.592708 13.845738 4.699414 42 H 6.386691 3.221632 2.148601 13.040681 3.915746 43 H 3.348696 7.281797 8.626852 7.722536 5.747002 44 H 7.239512 2.096557 2.144254 12.324752 4.891243 45 H 4.094889 8.304288 9.957540 5.620081 7.044946 46 H 2.438861 6.064826 8.217713 5.637022 4.838489 47 H 5.828489 9.780625 11.619459 3.483735 8.844216 48 H 4.828515 7.984556 10.186987 3.483564 7.229484 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400569 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850223 5.816255 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473601 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919799 5.544066 6.993842 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641860 8.275828 6.581785 4.716048 27 C 5.193603 5.855069 7.017646 5.293040 4.109041 28 C 7.334703 7.787170 9.377773 7.640238 5.960083 29 C 6.551966 7.125581 8.283566 6.557372 5.490750 30 C 7.512259 8.002932 9.385564 7.633561 6.287921 31 C 8.883958 9.332433 10.683381 8.931429 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517276 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641032 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758209 6.230439 5.516703 43 H 4.933419 5.329691 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334656 6.773755 8.533710 6.910403 4.843385 46 H 4.539677 5.299326 6.185992 4.506480 3.701973 47 H 8.272094 8.666191 10.353236 8.623276 6.853546 48 H 7.011937 7.590012 8.540424 6.864698 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182257 6.836482 4.138222 4.804108 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887901 7.715190 1.466500 9.231241 9.083487 25 C 4.525719 4.135696 7.347305 5.119578 4.766326 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091684 7.500144 2.474412 9.379058 8.864394 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407532 8.662819 3.750553 10.676351 10.014064 30 C 10.429324 9.877567 4.258804 11.740259 11.245359 31 C 11.772190 11.092184 5.685482 13.067075 12.447805 32 H 2.762474 3.830729 4.305397 3.980667 4.796941 33 H 4.117804 4.453464 3.630854 5.440121 5.704020 34 H 2.948164 4.200787 4.651004 4.234488 5.202744 35 H 4.557931 3.782475 4.044920 5.573187 4.940648 36 H 3.381482 2.936559 5.318356 4.156431 3.786630 37 H 4.560220 4.568667 4.300817 5.513714 5.517136 38 H 3.949353 2.842645 4.895408 4.994829 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353145 4.695432 7.065725 4.017382 5.210505 43 H 7.544012 8.250229 2.210283 8.889644 9.512391 44 H 5.393265 4.648677 8.085247 5.858490 5.160897 45 H 9.206318 9.448672 2.733147 10.574217 10.794297 46 H 7.338056 6.552497 2.660212 8.576811 7.901094 47 H 11.206756 11.074429 4.640932 12.568357 12.452169 48 H 9.750086 8.750524 4.615134 10.960484 10.063517 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761450 8.800994 0.000000 24 C 7.896179 2.531850 9.738079 0.000000 25 C 2.087128 7.657129 5.202362 8.122383 0.000000 26 C 8.912005 3.017933 11.033316 1.399095 9.211180 27 C 8.141004 3.764921 9.692041 1.398718 8.031418 28 C 9.995252 4.397659 12.129704 2.417546 10.091971 29 C 9.311968 4.943821 10.918209 2.418290 9.023474 30 C 10.180776 5.202235 12.082001 2.792498 10.010100 31 C 11.436013 6.605466 13.346906 4.219195 11.123370 32 H 4.767363 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661799 3.880025 34 H 2.642350 4.406185 5.187506 5.937290 4.126708 35 H 6.316048 4.846367 5.701781 4.825974 6.494116 36 H 5.972490 5.788611 4.296801 6.344104 6.424783 37 H 6.863832 4.692768 5.909633 5.329510 7.510076 38 H 3.744431 5.590369 5.040452 5.599363 3.221508 39 H 4.668124 7.182934 3.363000 7.318873 4.213457 40 H 4.589901 8.502854 2.156405 9.959577 5.817657 41 H 5.635219 9.353975 2.137014 9.740755 5.274183 42 H 1.077115 6.822261 4.895844 8.238266 3.143541 43 H 7.510250 1.076282 9.768348 2.937915 8.440962 44 H 3.128000 8.504358 5.727431 8.732403 1.077059 45 H 9.000706 2.719389 11.276755 2.156605 9.518122 46 H 7.564513 4.027198 8.791913 2.139454 7.352954 47 H 10.826339 5.055559 13.115509 3.397028 10.980785 48 H 9.685608 5.882183 11.069379 3.398071 9.184711 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702819 5.015515 6.812531 6.246726 7.051511 34 H 6.926101 6.455755 8.163718 7.767755 8.539682 35 H 6.178044 4.575509 7.103518 5.757169 6.927186 36 H 7.653885 6.268783 8.694729 7.498261 8.630450 37 H 6.517021 5.459021 7.590402 6.699621 7.673556 38 H 6.893148 5.304421 7.759143 6.382762 7.540183 39 H 8.694828 6.926237 9.576350 7.996884 9.269815 40 H 11.122579 10.212841 12.353139 11.537430 12.547663 41 H 11.112821 9.388627 12.037282 10.458573 11.743545 42 H 9.189118 8.637129 10.351253 9.863184 10.662445 43 H 2.908365 4.307738 4.241353 5.305494 5.281464 44 H 9.824007 8.501978 10.603461 9.386350 10.405893 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369759 3.318823 0.000000 34 H 9.909660 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970886 2.478217 4.894755 4.821677 1.768294 38 H 8.713012 4.021778 2.544817 3.482209 3.454301 39 H 10.416299 4.278374 4.487960 4.651813 3.448700 40 H 13.900919 4.516141 6.118427 4.701626 6.456237 41 H 12.881502 5.765941 6.551649 6.204197 5.486983 42 H 11.963667 4.685915 3.630385 2.540571 6.708076 43 H 6.614387 5.154723 4.596216 5.166083 5.904500 44 H 11.431899 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834555 5.859131 6.894169 6.664345 46 H 4.584628 5.546044 4.577617 5.998603 3.685722 47 H 2.667700 8.937591 7.673744 8.976681 8.131004 48 H 2.667345 8.015177 6.766147 8.330175 5.952846 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061482 4.608898 2.381229 0.000000 40 H 4.977971 6.181908 5.966548 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206978 6.988948 4.556932 5.337560 4.233708 43 H 6.830315 5.665803 6.565449 8.234395 9.341074 44 H 7.102098 8.264602 3.738403 4.569285 6.585294 45 H 7.989412 6.769462 7.382032 9.192551 11.158760 46 H 5.410836 4.803388 4.449066 5.924467 9.460447 47 H 9.689978 8.521350 8.766920 10.624883 13.251711 48 H 7.718184 7.075884 6.508117 7.981037 11.877258 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392852 7.468757 0.000000 44 H 5.468505 4.156261 9.291868 0.000000 45 H 11.550442 9.158534 2.244473 10.208065 0.000000 46 H 8.378236 8.119844 4.776447 7.796147 4.282053 47 H 13.082081 11.137512 4.688968 11.499862 2.448324 48 H 10.402019 10.321865 6.323701 9.439551 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191197773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793034528 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000695 -0.000003239 -0.000001977 2 9 0.000000390 -0.000003337 -0.000000865 3 9 0.000000095 0.000000000 -0.000000541 4 8 -0.000000221 0.000001380 0.000000625 5 7 -0.000000621 -0.000001735 0.000003053 6 7 0.000000454 0.000000182 -0.000001442 7 7 -0.000000751 -0.000000232 0.000003899 8 7 -0.000000891 -0.000002231 0.000005124 9 7 -0.000000491 0.000004818 0.000000410 10 6 -0.000000025 -0.000000293 0.000000020 11 6 0.000000382 -0.000000634 -0.000001916 12 6 -0.000000172 -0.000001800 0.000001320 13 6 0.000000015 -0.000000233 -0.000000111 14 6 0.000000602 0.000001018 -0.000003098 15 6 0.000000367 -0.000001077 -0.000001660 16 6 0.000000264 -0.000001725 -0.000000539 17 6 -0.000000072 0.000001398 0.000000199 18 6 0.000000362 -0.000000658 -0.000001285 19 6 0.000000293 -0.000001703 -0.000000684 20 6 -0.000000115 0.000001502 -0.000000013 21 6 -0.000000600 -0.000002860 0.000003594 22 6 0.000000522 -0.000002475 -0.000001747 23 6 0.000000091 -0.000000074 -0.000000356 24 6 0.000000191 0.000000491 -0.000000952 25 6 -0.000001204 -0.000000504 0.000005209 26 6 0.000000087 -0.000000230 -0.000001086 27 6 -0.000000080 0.000002323 -0.000000449 28 6 0.000000054 0.000000832 -0.000000444 29 6 -0.000000380 0.000003479 -0.000000365 30 6 -0.000000243 0.000002718 -0.000000214 31 6 0.000000144 0.000004007 -0.000000112 32 1 0.000000644 -0.000001821 -0.000002358 33 1 -0.000000229 -0.000001635 0.000001648 34 1 0.000000041 -0.000003169 0.000000795 35 1 0.000000418 0.000002202 -0.000002584 36 1 0.000000608 0.000001336 -0.000003180 37 1 0.000000916 0.000000724 -0.000004416 38 1 -0.000000512 0.000001439 0.000001892 39 1 -0.000000274 0.000002603 0.000000457 40 1 0.000000414 -0.000002923 -0.000001019 41 1 -0.000000238 0.000002755 0.000000231 42 1 -0.000000378 -0.000004191 0.000003056 43 1 0.000000563 -0.000003411 -0.000001716 44 1 -0.000001368 0.000000429 0.000006204 45 1 0.000000428 -0.000001618 -0.000001380 46 1 -0.000000052 0.000002901 -0.000000552 47 1 0.000000192 0.000000356 -0.000000730 48 1 -0.000000314 0.000004916 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 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= -3.18D-12 DEPred=-1.06D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00255 0.00353 0.00382 0.00631 Eigenvalues --- 0.00834 0.01003 0.01298 0.01442 0.01610 Eigenvalues --- 0.01755 0.01869 0.01936 0.02119 0.02122 Eigenvalues --- 0.02180 0.02188 0.02208 0.02228 0.02231 Eigenvalues --- 0.02236 0.02243 0.02256 0.02277 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02501 Eigenvalues --- 0.02540 0.02590 0.02758 0.03282 0.04038 Eigenvalues --- 0.04896 0.04976 0.05201 0.05475 0.05623 Eigenvalues --- 0.05673 0.05753 0.06000 0.06473 0.06526 Eigenvalues --- 0.07588 0.08279 0.08671 0.09337 0.12656 Eigenvalues --- 0.14783 0.15361 0.15597 0.15979 0.15994 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16028 0.16052 0.16080 0.16541 0.17270 Eigenvalues --- 0.18051 0.19730 0.20289 0.21892 0.22164 Eigenvalues --- 0.22675 0.22842 0.23090 0.23984 0.24071 Eigenvalues --- 0.24355 0.24506 0.24752 0.24972 0.25079 Eigenvalues --- 0.25264 0.25895 0.26767 0.27056 0.27701 Eigenvalues --- 0.28575 0.29493 0.29715 0.30442 0.31790 Eigenvalues --- 0.32921 0.33349 0.34456 0.34868 0.34978 Eigenvalues --- 0.35006 0.35039 0.35285 0.35454 0.35879 Eigenvalues --- 0.35934 0.35951 0.35983 0.36019 0.36069 Eigenvalues --- 0.36152 0.36328 0.36490 0.36558 0.36889 Eigenvalues --- 0.37766 0.41541 0.42464 0.42679 0.43006 Eigenvalues --- 0.43591 0.44924 0.45491 0.46415 0.46981 Eigenvalues --- 0.47161 0.47417 0.48048 0.48182 0.48429 Eigenvalues --- 0.48621 0.49736 0.50098 0.51646 0.52448 Eigenvalues --- 0.53499 0.53743 0.55974 0.57483 0.61618 Eigenvalues --- 0.65878 0.66946 1.28619 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-3.85412615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14327 0.85673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 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-2.94953 D43 1.25150 0.00000 -0.00000 0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 -0.00000 0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.03997 0.00000 0.00000 -0.00000 -0.00000 -3.03997 D49 0.10133 0.00000 -0.00000 0.00000 -0.00000 0.10133 D50 1.18383 0.00000 -0.00000 0.00000 -0.00000 1.18383 D51 -1.95806 0.00000 -0.00000 0.00000 -0.00000 -1.95806 D52 -0.93765 -0.00000 -0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 -0.00000 -0.00000 0.00000 -0.00000 2.20365 D54 1.12646 0.00000 -0.00000 0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 -0.00000 0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 -0.00000 0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 -0.00000 0.00000 -0.00000 1.04744 D60 -3.11332 0.00000 -0.00000 0.00000 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D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.820678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564544 2.599840 2 9 0 -3.557523 -0.954971 1.730056 3 9 0 -6.923278 -0.957164 -1.512512 4 8 0 -0.782782 0.322845 -1.210374 5 7 0 -2.190315 1.985950 0.815415 6 7 0 1.565143 -1.041406 0.233790 7 7 0 -1.982458 2.729217 -0.292465 8 7 0 -3.806097 3.454690 0.810837 9 7 0 8.666808 0.761334 -1.745558 10 6 0 -1.503948 -0.181637 -0.113380 11 6 0 -0.863043 -1.543063 0.272754 12 6 0 -1.380804 0.813994 1.059571 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774471 -2.470787 -0.935637 15 6 0 0.493391 -1.361056 0.887093 16 6 0 -3.929601 -0.772996 0.443069 17 6 0 -3.407209 -0.213506 -1.795957 18 6 0 2.658292 -0.932638 1.062049 19 6 0 -5.260553 -0.968905 0.133978 20 6 0 -4.733962 -0.399596 -2.159412 21 6 0 -3.286114 2.421689 1.449401 22 6 0 2.398954 -1.179835 2.382895 23 6 0 -5.637167 -0.774501 -1.182769 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976480 3.597024 -0.247308 26 6 0 5.120963 -0.529027 1.253718 27 6 0 4.036780 -0.265067 -0.881359 28 6 0 6.332991 -0.185535 0.687570 29 6 0 5.244114 0.079048 -1.459194 30 6 0 6.400928 0.120998 -0.675747 31 6 0 7.650916 0.474427 -1.265734 32 1 0 -1.516423 -1.984725 1.025781 33 1 0 -0.338451 1.115719 1.145000 34 1 0 -1.705067 0.377083 1.998846 35 1 0 -0.101382 -2.047751 -1.676947 36 1 0 -1.756109 -2.607118 -1.386234 37 1 0 -0.393848 -3.444477 -0.632686 38 1 0 -1.026627 1.259006 -1.300808 39 1 0 -2.679434 0.074243 -2.539685 40 1 0 -5.971771 -1.258464 0.891816 41 1 0 -5.066949 -0.258611 -3.176645 42 1 0 -3.653579 1.968072 2.354595 43 1 0 3.073660 -1.158535 3.221167 44 1 0 -3.098463 4.356342 -1.001372 45 1 0 5.086125 -0.769489 2.306677 46 1 0 3.136951 -0.299104 -1.476897 47 1 0 7.227884 -0.155290 1.291828 48 1 0 5.297887 0.315974 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518748 4.240062 6.279761 0.000000 5 N 4.941240 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337414 8.666600 3.075637 4.858666 7 N 5.852330 4.488280 6.284076 2.841198 1.350203 8 N 7.008610 4.511304 5.880410 4.799393 2.183568 9 N 9.328523 12.824190 15.686246 9.474885 11.222093 10 C 3.786703 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543426 2.883902 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954067 4.141134 6.358589 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290672 16 C 5.210124 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251646 9.921463 4.310583 5.664624 19 C 6.520856 2.334088 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583729 21 C 5.785899 3.399156 5.780876 4.212626 1.338873 22 C 1.710329 5.996364 10.105829 5.029222 5.791423 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625949 11.066702 5.110275 6.665814 25 C 6.972060 4.996822 6.157807 4.057099 2.083985 26 C 4.692450 8.701979 12.365236 6.453808 7.744159 27 C 4.963108 8.060328 11.000010 4.866422 6.835410 28 C 6.063483 9.975022 13.459734 7.382064 8.796501 29 C 6.277298 9.418562 12.211551 6.036955 8.005051 30 C 6.748449 10.301278 13.393919 7.206404 8.916897 31 C 8.171240 11.689612 14.646415 8.435242 10.171809 32 H 2.788485 2.392172 6.060766 3.295982 4.032945 33 H 3.236940 3.872011 7.397240 2.524652 2.072517 34 H 3.184643 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974610 6.910476 2.510323 5.181337 36 H 4.820734 3.960548 5.425673 3.092406 5.111953 37 H 3.909485 4.667871 7.042320 3.831150 5.900324 38 H 5.131467 4.526948 6.302913 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938877 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180636 2.589067 4.749569 5.408292 42 H 5.648133 2.990561 5.848286 4.863872 2.123803 43 H 2.442527 6.799811 11.062867 6.058481 6.586719 44 H 7.925301 5.990115 6.566873 4.655658 3.121571 45 H 4.421452 8.664845 12.603459 6.928702 7.922303 46 H 4.892315 7.451892 10.081791 3.977709 6.233453 47 H 6.760436 10.823887 14.448623 8.405974 9.670282 48 H 7.097882 9.900889 12.327874 6.218400 8.362588 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028377 2.251498 0.000000 9 N 7.589554 10.926615 13.013941 0.000000 10 C 3.206096 2.955354 4.401925 10.343959 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578132 2.420345 3.594050 10.431971 1.543457 13 C 4.636090 3.281088 4.147199 11.760160 1.526418 14 C 2.980686 5.377076 6.881294 10.012009 2.539380 15 C 1.295235 4.924583 6.456224 8.845345 2.526131 16 C 5.505275 4.074048 4.245449 12.876869 2.557954 17 C 5.434112 3.598614 4.517759 12.113411 2.540567 18 C 1.375797 6.064689 7.816653 6.845032 4.389747 19 C 6.826811 4.960229 4.705505 14.159723 3.846174 20 C 6.768905 4.565714 4.953669 13.457328 3.829719 21 C 6.083209 2.197313 1.321075 12.483464 3.520753 22 C 2.309340 6.452520 7.902712 7.752306 4.739244 23 C 7.345145 5.140581 5.021288 14.397194 4.310287 24 C 2.448479 6.838365 8.750758 5.378756 5.505764 25 C 6.509441 1.320305 1.352107 12.076921 4.057655 26 C 3.734520 7.966520 9.785630 4.820135 6.773410 27 C 2.820505 6.748612 8.843689 4.820529 5.594320 28 C 4.865265 8.865830 10.773465 3.501910 7.877763 29 C 4.201956 7.785114 9.922415 3.501764 6.885892 30 C 5.056011 8.788110 10.840055 2.586259 7.930631 31 C 6.448484 9.941491 12.019037 1.159561 9.250399 32 H 3.318607 4.916931 5.905594 10.905015 2.132831 33 H 3.017807 2.715224 4.196072 9.464438 2.150590 34 H 3.977664 3.295388 3.911184 11.033766 2.194109 35 H 2.727811 5.317392 7.084549 9.207432 2.809682 36 H 4.013309 5.451975 6.765729 10.959598 2.750763 37 H 3.219189 6.383880 7.831073 10.051011 3.485416 38 H 3.790008 2.022842 4.123775 9.716386 1.926985 39 H 5.191655 3.547487 4.891093 11.394733 2.708173 40 H 7.568698 5.763570 5.187536 15.010773 4.704404 41 H 7.498566 5.172978 5.592706 13.845735 4.699414 42 H 6.386692 3.221632 2.148601 13.040683 3.915746 43 H 3.348696 7.281796 8.626853 7.722536 5.747002 44 H 7.239511 2.096557 2.144254 12.324751 4.891243 45 H 4.094888 8.304297 9.957552 5.620082 7.044949 46 H 2.438861 6.064814 8.217701 5.637022 4.838484 47 H 5.828489 9.780633 11.619469 3.483735 8.844219 48 H 4.828515 7.984546 10.186977 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400570 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850222 5.816256 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432120 5.994420 5.376803 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919799 5.544067 6.993842 5.289803 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641865 8.275829 6.581782 4.716048 27 C 5.193603 5.855066 7.017644 5.293041 4.109041 28 C 7.334702 7.787174 9.377774 7.640236 5.960083 29 C 6.551965 7.125578 8.283564 6.557373 5.490749 30 C 7.512258 8.002932 9.385563 7.633561 6.287921 31 C 8.883958 9.332433 10.683380 8.931428 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517275 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641031 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758208 6.230438 5.516704 43 H 4.933420 5.329692 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773763 8.533713 6.910399 4.843385 46 H 4.539677 5.299318 6.185987 4.506484 3.701973 47 H 8.272093 8.666197 10.353238 8.623272 6.853545 48 H 7.011937 7.590006 8.540420 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182255 6.836483 4.138221 4.804107 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887901 7.715189 1.466500 9.231241 9.083486 25 C 4.525719 4.135696 7.347305 5.119578 4.766326 26 C 9.090070 9.062548 2.502876 10.450989 10.430041 27 C 8.091682 7.500141 2.474412 9.379056 8.864391 28 C 10.282299 10.051875 3.768529 11.633159 11.429286 29 C 9.407530 8.662816 3.750553 10.676349 10.014061 30 C 10.429324 9.877566 4.258804 11.740259 11.245357 31 C 11.772189 11.092182 5.685482 13.067074 12.447803 32 H 2.762475 3.830730 4.305397 3.980667 4.796941 33 H 4.117804 4.453464 3.630855 5.440121 5.704020 34 H 2.948164 4.200786 4.651006 4.234488 5.202744 35 H 4.557931 3.782474 4.044920 5.573186 4.940647 36 H 3.381481 2.936559 5.318356 4.156430 3.786630 37 H 4.560220 4.568667 4.300816 5.513714 5.517135 38 H 3.949353 2.842645 4.895408 4.994830 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353144 4.695430 7.065727 4.017380 5.210503 43 H 7.544013 8.250229 2.210283 8.889645 9.512391 44 H 5.393265 4.648677 8.085248 5.858491 5.160897 45 H 9.206321 9.448674 2.733147 10.574220 10.794299 46 H 7.338052 6.552492 2.660212 8.576808 7.901089 47 H 11.206758 11.074430 4.640932 12.568359 12.452169 48 H 9.750082 8.750519 4.615134 10.960480 10.063512 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761449 8.800994 0.000000 24 C 7.896181 2.531850 9.738078 0.000000 25 C 2.087128 7.657130 5.202362 8.122384 0.000000 26 C 8.912012 3.017934 11.033317 1.399095 9.211186 27 C 8.140999 3.764920 9.692039 1.398718 8.031412 28 C 9.995258 4.397659 12.129705 2.417546 10.091977 29 C 9.311964 4.943821 10.918206 2.418290 9.023468 30 C 10.180777 5.202235 12.081999 2.792498 10.010099 31 C 11.436014 6.605466 13.346904 4.219195 11.123369 32 H 4.767362 4.221349 4.829375 5.677516 5.908336 33 H 3.238354 3.780918 6.088336 4.661800 3.880025 34 H 2.642350 4.406187 5.187506 5.937291 4.126708 35 H 6.316048 4.846367 5.701780 4.825974 6.494115 36 H 5.972489 5.788611 4.296800 6.344104 6.424782 37 H 6.863831 4.692768 5.909632 5.329509 7.510075 38 H 3.744430 5.590368 5.040452 5.599363 3.221508 39 H 4.668122 7.182934 3.363000 7.318872 4.213457 40 H 4.589900 8.502855 2.156405 9.959577 5.817657 41 H 5.635218 9.353975 2.137014 9.740754 5.274183 42 H 1.077115 6.822263 4.895842 8.238268 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440963 44 H 3.128000 8.504358 5.727431 8.732403 1.077059 45 H 9.000718 2.719390 11.276757 2.156605 9.518133 46 H 7.564503 4.027198 8.791909 2.139454 7.352941 47 H 10.826348 5.055560 13.115510 3.397028 10.980794 48 H 9.685600 5.882182 11.069375 3.398071 9.184700 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702825 5.015510 6.812536 6.246723 7.051512 34 H 6.926106 6.455753 8.163723 7.767753 8.539683 35 H 6.178042 4.575511 7.103516 5.757170 6.927185 36 H 7.653883 6.268785 8.694727 7.498262 8.630449 37 H 6.517017 5.459025 7.590398 6.699624 7.673555 38 H 6.893151 5.304416 7.759145 6.382756 7.540182 39 H 8.694828 6.926233 9.576350 7.996881 9.269813 40 H 11.122581 10.212839 12.353140 11.537428 12.547663 41 H 11.112821 9.388624 12.037281 10.458569 11.743543 42 H 9.189125 8.637125 10.351260 9.863181 10.662447 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824013 8.501971 10.603466 9.386342 10.405892 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369760 3.318823 0.000000 34 H 9.909661 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686478 0.000000 36 H 9.899624 2.502526 4.719790 4.512961 1.770743 37 H 8.970886 2.478217 4.894755 4.821677 1.768294 38 H 8.713011 4.021778 2.544817 3.482209 3.454301 39 H 10.416297 4.278375 4.487960 4.651813 3.448700 40 H 13.900918 4.516141 6.118427 4.701626 6.456236 41 H 12.881499 5.765942 6.551649 6.204197 5.486982 42 H 11.963669 4.685914 3.630386 2.540571 6.708075 43 H 6.614388 5.154723 4.596216 5.166084 5.904500 44 H 11.431898 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834554 5.859140 6.894177 6.664341 46 H 4.584628 5.546044 4.577608 5.998597 3.685727 47 H 2.667700 8.937590 7.673751 8.976688 8.131001 48 H 2.667345 8.015178 6.766141 8.330171 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061482 4.608898 2.381229 0.000000 40 H 4.977969 6.181907 5.966548 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206976 6.988947 4.556931 5.337558 4.233707 43 H 6.830315 5.665803 6.565449 8.234395 9.341075 44 H 7.102098 8.264602 3.738403 4.569285 6.585295 45 H 7.989408 6.769455 7.382038 9.192553 11.158763 46 H 5.410840 4.803395 4.449056 5.924462 9.460444 47 H 9.689975 8.521344 8.766924 10.624883 13.251713 48 H 7.718187 7.075889 6.508109 7.981032 11.877255 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392852 7.468759 0.000000 44 H 5.468504 4.156261 9.291868 0.000000 45 H 11.550443 9.158546 2.244474 10.208075 0.000000 46 H 8.378232 8.119835 4.776446 7.796133 4.282053 47 H 13.082082 11.137522 4.688969 11.499871 2.448324 48 H 10.402014 10.321858 6.323701 9.439539 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191523184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793359926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2078 119. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003266 -0.000002046 2 9 0.000000401 -0.000003344 -0.000000826 3 9 0.000000123 0.000000002 -0.000000521 4 8 -0.000000233 0.000001392 0.000000627 5 7 -0.000000495 -0.000001717 0.000002915 6 7 0.000000238 0.000000123 -0.000001385 7 7 -0.000000893 -0.000000221 0.000003927 8 7 -0.000000978 -0.000002159 0.000005020 9 7 -0.000000387 0.000004846 0.000000365 10 6 0.000000042 -0.000000291 0.000000017 11 6 0.000000458 -0.000000616 -0.000001812 12 6 -0.000000173 -0.000001798 0.000001345 13 6 0.000000054 -0.000000211 -0.000000154 14 6 0.000000610 0.000001009 -0.000003089 15 6 0.000000465 -0.000001031 -0.000001740 16 6 0.000000230 -0.000001746 -0.000000499 17 6 -0.000000144 0.000001397 0.000000129 18 6 0.000000296 -0.000000653 -0.000001374 19 6 0.000000251 -0.000001707 -0.000000696 20 6 -0.000000103 0.000001495 0.000000033 21 6 -0.000000588 -0.000002906 0.000003701 22 6 0.000000522 -0.000002494 -0.000001622 23 6 0.000000099 -0.000000053 -0.000000435 24 6 0.000000192 0.000000503 -0.000001000 25 6 -0.000001058 -0.000000529 0.000005228 26 6 0.000000299 -0.000000185 -0.000001029 27 6 0.000000001 0.000002358 -0.000000632 28 6 0.000000100 0.000000929 -0.000000754 29 6 -0.000000123 0.000003464 -0.000000187 30 6 -0.000000106 0.000002756 -0.000000281 31 6 -0.000000405 0.000003854 0.000000144 32 1 0.000000640 -0.000001815 -0.000002380 33 1 -0.000000258 -0.000001635 0.000001647 34 1 0.000000039 -0.000003174 0.000000797 35 1 0.000000419 0.000002202 -0.000002592 36 1 0.000000599 0.000001332 -0.000003189 37 1 0.000000912 0.000000729 -0.000004424 38 1 -0.000000511 0.000001418 0.000001902 39 1 -0.000000277 0.000002598 0.000000476 40 1 0.000000413 -0.000002925 -0.000001010 41 1 -0.000000232 0.000002754 0.000000250 42 1 -0.000000400 -0.000004209 0.000003103 43 1 0.000000616 -0.000003405 -0.000001663 44 1 -0.000001379 0.000000423 0.000006217 45 1 0.000000395 -0.000001608 -0.000001335 46 1 -0.000000075 0.000002870 -0.000000542 47 1 0.000000114 0.000000367 -0.000000725 48 1 -0.000000351 0.000004874 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000017 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= -3.32D-11 DEPred=-4.82D-12 R= 6.89D+00 Trust test= 6.89D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00247 0.00335 0.00382 0.00623 Eigenvalues --- 0.00838 0.01002 0.01305 0.01427 0.01610 Eigenvalues --- 0.01752 0.01869 0.01941 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02227 0.02232 Eigenvalues --- 0.02237 0.02243 0.02256 0.02274 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02588 0.02757 0.03284 0.04053 Eigenvalues --- 0.04913 0.04979 0.05200 0.05462 0.05623 Eigenvalues --- 0.05674 0.05754 0.05993 0.06481 0.06539 Eigenvalues --- 0.07579 0.08300 0.08657 0.09356 0.12658 Eigenvalues --- 0.14808 0.15414 0.15593 0.15983 0.15996 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16054 0.16081 0.16528 0.17278 Eigenvalues --- 0.18106 0.19775 0.20434 0.21970 0.22183 Eigenvalues --- 0.22758 0.22886 0.23112 0.24005 0.24088 Eigenvalues --- 0.24342 0.24563 0.24755 0.24973 0.25078 Eigenvalues --- 0.25264 0.25893 0.26783 0.27070 0.27780 Eigenvalues --- 0.28585 0.29512 0.29769 0.30560 0.31932 Eigenvalues --- 0.32917 0.33438 0.34467 0.34901 0.34979 Eigenvalues --- 0.35012 0.35041 0.35294 0.35471 0.35875 Eigenvalues --- 0.35933 0.35945 0.35984 0.36022 0.36062 Eigenvalues --- 0.36148 0.36328 0.36488 0.36559 0.36880 Eigenvalues --- 0.37831 0.41631 0.42566 0.42726 0.42999 Eigenvalues --- 0.43603 0.44971 0.45542 0.46381 0.46938 Eigenvalues --- 0.47094 0.47428 0.47975 0.48213 0.48433 Eigenvalues --- 0.48609 0.49776 0.50097 0.51662 0.52478 Eigenvalues --- 0.53494 0.53738 0.56002 0.57494 0.61773 Eigenvalues --- 0.65884 0.66989 1.28613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.95608317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.88703140D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 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0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.071084D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564558 2.599840 2 9 0 -3.557521 -0.954960 1.730059 3 9 0 -6.923281 -0.957159 -1.512504 4 8 0 -0.782781 0.322835 -1.210379 5 7 0 -2.190306 1.985950 0.815407 6 7 0 1.565141 -1.041409 0.233792 7 7 0 -1.982452 2.729212 -0.292477 8 7 0 -3.806082 3.454697 0.810831 9 7 0 8.666799 0.761358 -1.745552 10 6 0 -1.503947 -0.181642 -0.113383 11 6 0 -0.863045 -1.543068 0.272755 12 6 0 -1.380798 0.813992 1.059565 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774475 -2.470796 -0.935634 15 6 0 0.493389 -1.361063 0.887093 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407210 -0.213513 -1.795957 18 6 0 2.658289 -0.932643 1.062050 19 6 0 -5.260554 -0.968897 0.133984 20 6 0 -4.733964 -0.399601 -2.159410 21 6 0 -3.286100 2.421696 1.449396 22 6 0 2.398953 -1.179847 2.382895 23 6 0 -5.637169 -0.774498 -1.182764 24 6 0 3.955670 -0.572924 0.480649 25 6 0 -2.976469 3.597023 -0.247318 26 6 0 5.120963 -0.529041 1.253716 27 6 0 4.036773 -0.265048 -0.881353 28 6 0 6.332989 -0.185543 0.687570 29 6 0 5.244105 0.079073 -1.459187 30 6 0 6.400922 0.121009 -0.675743 31 6 0 7.650909 0.474445 -1.265729 32 1 0 -1.516426 -1.984727 1.025782 33 1 0 -0.338444 1.115715 1.144991 34 1 0 -1.705061 0.377085 1.998841 35 1 0 -0.101383 -2.047762 -1.676945 36 1 0 -1.756113 -2.607124 -1.386231 37 1 0 -0.393855 -3.444485 -0.632680 38 1 0 -1.026626 1.258996 -1.300817 39 1 0 -2.679436 0.074229 -2.539688 40 1 0 -5.971772 -1.258450 0.891824 41 1 0 -5.066952 -0.258621 -3.176643 42 1 0 -3.653563 1.968085 2.354595 43 1 0 3.073659 -1.158549 3.221167 44 1 0 -3.098453 4.356338 -1.001386 45 1 0 5.086127 -0.769519 2.306673 46 1 0 3.136942 -0.299076 -1.476889 47 1 0 7.227885 -0.155308 1.291825 48 1 0 5.297876 0.316014 -2.511869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941248 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666599 3.075635 4.858658 7 N 5.852338 4.488276 6.284074 2.841198 1.350203 8 N 7.008616 4.511302 5.880415 4.799395 2.183568 9 N 9.328522 12.824182 15.686242 9.474877 11.222071 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543433 2.883900 6.361732 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141138 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251643 9.921462 4.310584 5.664618 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583731 21 C 5.785904 3.399154 5.780882 4.212627 1.338873 22 C 1.710329 5.996362 10.105828 5.029225 5.791424 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625944 11.066701 5.110272 6.665803 25 C 6.972068 4.996819 6.157807 4.057100 2.083985 26 C 4.692451 8.701976 12.365236 6.453809 7.744156 27 C 4.963108 8.060320 11.000006 4.866412 6.835386 28 C 6.063483 9.975018 13.459733 7.382063 8.796493 29 C 6.277298 9.418553 12.211548 6.036944 8.005026 30 C 6.748448 10.301271 13.393916 7.206397 8.916879 31 C 8.171240 11.689604 14.646412 8.435234 10.171788 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524651 2.072517 34 H 3.184648 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974614 6.910481 2.510323 5.181337 36 H 4.820731 3.960554 5.425676 3.092403 5.111954 37 H 3.909479 4.667875 7.042321 3.831149 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938876 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180637 2.589067 4.749569 5.408295 42 H 5.648136 2.990562 5.848296 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058485 6.586721 44 H 7.925310 5.990111 6.566872 4.655659 3.121571 45 H 4.421452 8.664845 12.603460 6.928707 7.922308 46 H 4.892314 7.451882 10.081787 3.977692 6.233421 47 H 6.760436 10.823884 14.448623 8.405975 9.670278 48 H 7.097881 9.900878 12.327869 6.218385 8.362555 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926593 13.013913 0.000000 10 C 3.206093 2.955353 4.401926 10.343950 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578124 2.420345 3.594050 10.431954 1.543457 13 C 4.636088 3.281086 4.147203 11.760153 1.526418 14 C 2.980689 5.377075 6.881297 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074045 4.245450 12.876863 2.557954 17 C 5.434111 3.598613 4.517766 12.113406 2.540567 18 C 1.375796 6.064685 7.816647 6.845032 4.389745 19 C 6.826809 4.960225 4.705507 14.159717 3.846174 20 C 6.768904 4.565713 4.953676 13.457324 3.829719 21 C 6.083201 2.197313 1.321075 12.483438 3.520755 22 C 2.309340 6.452524 7.902711 7.752305 4.739245 23 C 7.345144 5.140579 5.021294 14.397190 4.310287 24 C 2.448479 6.838356 8.750746 5.378755 5.505760 25 C 6.509435 1.320305 1.352107 12.076895 4.057656 26 C 3.734519 7.966519 9.785625 4.820135 6.773410 27 C 2.820505 6.748588 8.843662 4.820528 5.594311 28 C 4.865265 8.865825 10.773454 3.501910 7.877761 29 C 4.201956 7.785087 9.922385 3.501764 6.885882 30 C 5.056011 8.788093 10.840033 2.586259 7.930625 31 C 6.448484 9.941470 12.019012 1.159561 9.250391 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017797 2.715225 4.196071 9.464418 2.150590 34 H 3.977656 3.295389 3.911184 11.033749 2.194109 35 H 2.727813 5.317392 7.084552 9.207436 2.809683 36 H 4.013311 5.451973 6.765732 10.959602 2.750763 37 H 3.219195 6.383879 7.831075 10.051022 3.485416 38 H 3.790005 2.022842 4.123777 9.716374 1.926985 39 H 5.191653 3.547489 4.891101 11.394729 2.708173 40 H 7.568697 5.763566 5.187536 15.010768 4.704404 41 H 7.498565 5.172978 5.592716 13.845732 4.699414 42 H 6.386683 3.221632 2.148601 13.040656 3.915748 43 H 3.348696 7.281802 8.626854 7.722535 5.747004 44 H 7.239506 2.096557 2.144254 12.324724 4.891243 45 H 4.094888 8.304307 9.957557 5.620081 7.044952 46 H 2.438862 6.064780 8.217667 5.637022 4.838470 47 H 5.828488 9.780632 11.619463 3.483735 8.844218 48 H 4.828515 7.984510 10.186939 3.483564 7.229467 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400565 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544058 6.993839 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641862 8.275828 6.581781 4.716048 27 C 5.193603 5.855046 7.017637 5.293049 4.109041 28 C 7.334702 7.787167 9.377772 7.640237 5.960083 29 C 6.551965 7.125557 8.283556 6.557381 5.490749 30 C 7.512258 8.002917 9.385558 7.633565 6.287920 31 C 8.883957 9.332417 10.683374 8.931433 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756099 3.736590 39 H 3.718166 3.897220 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641036 6.465977 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329694 7.130500 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334655 6.773766 8.533715 6.910395 4.843385 46 H 4.539677 5.299292 6.185978 4.506496 3.701973 47 H 8.272093 8.666193 10.353237 8.623272 6.853545 48 H 7.011937 7.589981 8.540410 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182262 6.836476 4.138224 4.804114 22 C 6.631669 7.218597 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083485 25 C 4.525717 4.135699 7.347301 5.119576 4.766329 26 C 9.090069 9.062549 2.502876 10.450988 10.430042 27 C 8.091676 7.500136 2.474412 9.379051 8.864388 28 C 10.282297 10.051874 3.768529 11.633157 11.429286 29 C 9.407523 8.662810 3.750553 10.676343 10.014056 30 C 10.429318 9.877562 4.258804 11.740254 11.245355 31 C 11.772183 11.092178 5.685481 13.067069 12.447799 32 H 2.762475 3.830727 4.305397 3.980666 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.650999 4.234488 5.202745 35 H 4.557934 3.782476 4.044920 5.573191 4.940649 36 H 3.381486 2.936558 5.318356 4.156435 3.786629 37 H 4.560222 4.568665 4.300819 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695438 7.065718 4.017387 5.210513 43 H 7.544012 8.250230 2.210283 8.889644 9.512392 44 H 5.393262 4.648679 8.085244 5.858488 5.160899 45 H 9.206322 9.448677 2.733147 10.574220 10.794301 46 H 7.338043 6.552484 2.660212 8.576801 7.901083 47 H 11.206756 11.074431 4.640932 12.568358 12.452170 48 H 9.750073 8.750511 4.615134 10.960473 10.063506 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761455 8.800994 0.000000 24 C 7.896167 2.531850 9.738077 0.000000 25 C 2.087128 7.657132 5.202363 8.122374 0.000000 26 C 8.912006 3.017934 11.033317 1.399095 9.211184 27 C 8.140974 3.764920 9.692035 1.398718 8.031386 28 C 9.995247 4.397659 12.129703 2.417545 10.091969 29 C 9.311936 4.943820 10.918201 2.418290 9.023439 30 C 10.180755 5.202235 12.081996 2.792497 10.010079 31 C 11.435989 6.605465 13.346900 4.219194 11.123346 32 H 4.767364 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661788 3.880025 34 H 2.642349 4.406185 5.187507 5.937281 4.126707 35 H 6.316050 4.846365 5.701784 4.825975 6.494117 36 H 5.972494 5.788610 4.296803 6.344106 6.424783 37 H 6.863834 4.692766 5.909633 5.329515 7.510076 38 H 3.744432 5.590373 5.040450 5.599359 3.221509 39 H 4.668130 7.182935 3.363000 7.318871 4.213462 40 H 4.589902 8.502853 2.156405 9.959574 5.817654 41 H 5.635226 9.353976 2.137014 9.740754 5.274187 42 H 1.077115 6.822259 4.895851 8.238254 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440966 44 H 3.128000 8.504362 5.727430 8.732394 1.077059 45 H 9.000720 2.719390 11.276758 2.156605 9.518142 46 H 7.564471 4.027197 8.791903 2.139454 7.352906 47 H 10.826341 5.055560 13.115509 3.397028 10.980792 48 H 9.685565 5.882182 11.069369 3.398071 9.184661 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060073 7.492605 8.367420 33 H 5.702821 5.015486 6.812527 6.246697 7.051494 34 H 6.926101 6.455734 8.163714 7.767733 8.539668 35 H 6.178040 4.575518 7.103516 5.757177 6.927189 36 H 7.653882 6.268791 8.694727 7.498268 8.630453 37 H 6.517017 5.459040 7.590401 6.699639 7.673565 38 H 6.893153 5.304401 7.759144 6.382740 7.540172 39 H 8.694830 6.926228 9.576350 7.996875 9.269810 40 H 11.122579 10.212834 12.353137 11.537423 12.547658 41 H 11.112822 9.388621 12.037282 10.458566 11.743541 42 H 9.189117 8.637100 10.351246 9.863153 10.662425 43 H 2.908366 4.307738 4.241354 5.305493 5.281464 44 H 9.824012 8.501945 10.603460 9.386313 10.405872 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369740 3.318824 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970897 2.478217 4.894754 4.821677 1.768294 38 H 8.712999 4.021778 2.544818 3.482210 3.454301 39 H 10.416293 4.278372 4.487961 4.651814 3.448700 40 H 13.900913 4.516141 6.118426 4.701626 6.456241 41 H 12.881497 5.765939 6.551650 6.204198 5.486984 42 H 11.963644 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596219 5.166083 5.904498 44 H 11.431874 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859145 6.894178 6.664336 46 H 4.584628 5.546045 4.577575 5.998574 3.685740 47 H 2.667699 8.937590 7.673747 8.976682 8.130999 48 H 2.667345 8.015179 6.766110 8.330148 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061477 4.608895 2.381229 0.000000 40 H 4.977976 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337566 4.233712 43 H 6.830314 5.665801 6.565455 8.234397 9.341073 44 H 7.102098 8.264602 3.738403 4.569289 6.585290 45 H 7.989404 6.769449 7.382046 9.192556 11.158763 46 H 5.410849 4.803417 4.449032 5.924453 9.460437 47 H 9.689974 8.521345 8.766926 10.624884 13.251712 48 H 7.718196 7.075910 6.508086 7.981023 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468508 4.156261 9.291873 0.000000 45 H 11.550445 9.158545 2.244476 10.208086 0.000000 46 H 8.378227 8.119805 4.776445 7.796097 4.282053 47 H 13.082083 11.137512 4.688970 11.499870 2.448325 48 H 10.402009 10.321825 6.323700 9.439498 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194154865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795991633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1300. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000613 -0.000003224 -0.000002047 2 9 0.000000412 -0.000003363 -0.000000795 3 9 0.000000119 0.000000000 -0.000000527 4 8 -0.000000260 0.000001410 0.000000642 5 7 -0.000000428 -0.000001681 0.000002846 6 7 0.000000178 0.000000109 -0.000001322 7 7 -0.000000914 -0.000000107 0.000004012 8 7 -0.000000965 -0.000002076 0.000005042 9 7 -0.000000426 0.000004826 0.000000390 10 6 0.000000035 -0.000000279 0.000000004 11 6 0.000000519 -0.000000641 -0.000001785 12 6 -0.000000139 -0.000001838 0.000001344 13 6 0.000000094 -0.000000197 -0.000000180 14 6 0.000000599 0.000001020 -0.000003078 15 6 0.000000503 -0.000001041 -0.000001787 16 6 0.000000244 -0.000001737 -0.000000505 17 6 -0.000000176 0.000001410 0.000000102 18 6 0.000000358 -0.000000633 -0.000001401 19 6 0.000000185 -0.000001727 -0.000000726 20 6 -0.000000100 0.000001497 0.000000058 21 6 -0.000000678 -0.000002969 0.000003673 22 6 0.000000525 -0.000002499 -0.000001622 23 6 0.000000135 -0.000000055 -0.000000430 24 6 0.000000151 0.000000497 -0.000000998 25 6 -0.000001015 -0.000000672 0.000005157 26 6 0.000000298 -0.000000168 -0.000001018 27 6 -0.000000019 0.000002342 -0.000000618 28 6 0.000000082 0.000000938 -0.000000744 29 6 -0.000000131 0.000003447 -0.000000192 30 6 -0.000000141 0.000002741 -0.000000262 31 6 -0.000000271 0.000003893 0.000000065 32 1 0.000000639 -0.000001810 -0.000002390 33 1 -0.000000253 -0.000001636 0.000001646 34 1 0.000000025 -0.000003169 0.000000811 35 1 0.000000412 0.000002199 -0.000002589 36 1 0.000000590 0.000001325 -0.000003198 37 1 0.000000911 0.000000725 -0.000004430 38 1 -0.000000505 0.000001414 0.000001910 39 1 -0.000000276 0.000002608 0.000000484 40 1 0.000000424 -0.000002934 -0.000001004 41 1 -0.000000232 0.000002761 0.000000260 42 1 -0.000000422 -0.000004228 0.000003124 43 1 0.000000615 -0.000003403 -0.000001656 44 1 -0.000001390 0.000000432 0.000006234 45 1 0.000000389 -0.000001599 -0.000001324 46 1 -0.000000081 0.000002856 -0.000000545 47 1 0.000000116 0.000000377 -0.000000714 48 1 -0.000000347 0.000004854 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000032 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= 4.91D-11 DEPred=-1.07D-12 R=-4.59D+01 Trust test=-4.59D+01 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00095 0.00220 0.00343 0.00394 0.00627 Eigenvalues --- 0.00845 0.01003 0.01304 0.01422 0.01610 Eigenvalues --- 0.01764 0.01868 0.01937 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02227 0.02233 Eigenvalues --- 0.02236 0.02244 0.02256 0.02273 0.02286 Eigenvalues --- 0.02301 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02540 0.02589 0.02758 0.03283 0.04051 Eigenvalues --- 0.04938 0.04982 0.05203 0.05469 0.05629 Eigenvalues --- 0.05673 0.05754 0.05988 0.06516 0.06555 Eigenvalues --- 0.07595 0.08310 0.08668 0.09366 0.12679 Eigenvalues --- 0.14836 0.15435 0.15596 0.15984 0.15992 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16024 0.16053 0.16082 0.16529 0.17280 Eigenvalues --- 0.18097 0.19859 0.20364 0.21963 0.22191 Eigenvalues --- 0.22734 0.22890 0.23125 0.24012 0.24119 Eigenvalues --- 0.24330 0.24527 0.24758 0.24973 0.25078 Eigenvalues --- 0.25257 0.25899 0.26746 0.27066 0.27776 Eigenvalues --- 0.28569 0.29506 0.29735 0.30536 0.31907 Eigenvalues --- 0.32947 0.33486 0.34465 0.34909 0.34981 Eigenvalues --- 0.35013 0.35039 0.35293 0.35491 0.35877 Eigenvalues --- 0.35933 0.35949 0.35984 0.36019 0.36057 Eigenvalues --- 0.36148 0.36322 0.36490 0.36550 0.36894 Eigenvalues --- 0.37763 0.41680 0.42596 0.42765 0.43009 Eigenvalues --- 0.43602 0.44948 0.45501 0.46374 0.46981 Eigenvalues --- 0.47106 0.47434 0.47981 0.48238 0.48438 Eigenvalues --- 0.48601 0.49839 0.50114 0.51673 0.52536 Eigenvalues --- 0.53494 0.53749 0.55989 0.57489 0.61648 Eigenvalues --- 0.65907 0.66989 1.28667 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.40788310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.54962375D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 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0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00001 -0.00001 -3.03997 D49 0.10134 -0.00000 0.00000 -0.00001 -0.00001 0.10132 D50 1.18383 -0.00000 0.00000 -0.00001 -0.00001 1.18382 D51 -1.95806 -0.00000 0.00000 -0.00001 -0.00001 -1.95807 D52 -0.93765 -0.00000 0.00000 -0.00001 -0.00001 -0.93766 D53 2.20365 -0.00000 0.00000 -0.00001 -0.00001 2.20364 D54 1.12646 -0.00000 0.00000 -0.00001 -0.00001 1.12645 D55 -0.97293 -0.00000 0.00000 -0.00001 -0.00001 -0.97294 D56 -3.06701 -0.00000 0.00000 -0.00001 -0.00001 -3.06701 D57 -1.04228 0.00000 0.00000 -0.00001 -0.00001 -1.04228 D58 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D59 1.04744 0.00000 0.00000 -0.00001 -0.00001 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00001 -0.00001 -3.11333 D61 1.07048 -0.00000 0.00000 -0.00001 -0.00001 1.07047 D62 -1.02360 -0.00000 0.00000 -0.00001 -0.00001 -1.02361 D63 1.84487 -0.00000 0.00000 -0.00004 -0.00004 1.84483 D64 -1.29067 -0.00000 0.00000 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3.14057 D101 -3.13957 -0.00000 0.00000 -0.00001 -0.00001 -3.13958 D102 0.00743 -0.00000 0.00000 -0.00001 -0.00001 0.00742 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D105 3.14042 0.00000 0.00000 0.00001 0.00001 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D112 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000543 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-3.060976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564496 2.599838 2 9 0 -3.557530 -0.955023 1.730038 3 9 0 -6.923264 -0.957172 -1.512552 4 8 0 -0.782783 0.322889 -1.210344 5 7 0 -2.190349 1.985945 0.815458 6 7 0 1.565153 -1.041399 0.233782 7 7 0 -1.982479 2.729238 -0.292401 8 7 0 -3.806154 3.454660 0.810873 9 7 0 8.666842 0.761240 -1.745583 10 6 0 -1.503953 -0.181621 -0.113365 11 6 0 -0.863036 -1.543047 0.272749 12 6 0 -1.380829 0.813992 1.059603 13 6 0 -2.968588 -0.394108 -0.487055 14 6 0 -0.774461 -2.470753 -0.935656 15 6 0 0.493398 -1.361037 0.887086 16 6 0 -3.929602 -0.773021 0.443053 17 6 0 -3.407202 -0.213465 -1.795955 18 6 0 2.658299 -0.932618 1.062041 19 6 0 -5.260550 -0.968938 0.133949 20 6 0 -4.733951 -0.399561 -2.159422 21 6 0 -3.286172 2.421651 1.449426 22 6 0 2.398957 -1.179793 2.382890 23 6 0 -5.637158 -0.774502 -1.182795 24 6 0 3.955685 -0.572922 0.480636 25 6 0 -2.976514 3.597029 -0.247248 26 6 0 5.120956 -0.528924 1.253729 27 6 0 4.036817 -0.265190 -0.881396 28 6 0 6.332989 -0.185457 0.687577 29 6 0 5.244156 0.078899 -1.459236 30 6 0 6.400951 0.120949 -0.675767 31 6 0 7.650945 0.474352 -1.265758 32 1 0 -1.516410 -1.984725 1.025771 33 1 0 -0.338480 1.115728 1.145045 34 1 0 -1.705095 0.377064 1.998869 35 1 0 -0.101383 -2.047697 -1.676965 36 1 0 -1.756101 -2.607090 -1.386247 37 1 0 -0.393823 -3.444441 -0.632722 38 1 0 -1.026627 1.259052 -1.300758 39 1 0 -2.679427 0.074311 -2.539671 40 1 0 -5.971769 -1.258525 0.891775 41 1 0 -5.066934 -0.258552 -3.176653 42 1 0 -3.653651 1.968009 2.354603 43 1 0 3.073661 -1.158487 3.221164 44 1 0 -3.098491 4.356363 -1.001298 45 1 0 5.086100 -0.769281 2.306712 46 1 0 3.137003 -0.299303 -1.476953 47 1 0 7.227867 -0.155132 1.291854 48 1 0 5.297948 0.315727 -2.511942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723989 4.673603 0.000000 4 O 4.518720 4.240062 6.279761 0.000000 5 N 4.941207 3.369708 6.040038 2.975041 0.000000 6 N 2.557699 5.337427 8.666602 3.075643 4.858699 7 N 5.852288 4.488299 6.284087 2.841198 1.350203 8 N 7.008582 4.511316 5.880386 4.799383 2.183568 9 N 9.328525 12.824226 15.686256 9.474916 11.222184 10 C 3.786684 2.865914 5.650499 1.406407 2.456052 11 C 2.829638 3.119257 6.344834 2.384894 3.809209 12 C 3.543394 2.883908 6.361729 2.398229 1.445131 13 C 4.970072 2.361563 4.124093 2.411426 2.822561 14 C 3.954081 4.141115 6.358578 2.807126 4.993325 15 C 1.743286 4.157576 7.805655 2.977156 4.290678 16 C 5.210121 1.351995 3.580547 3.719840 3.282617 17 C 6.196988 3.606263 3.605012 2.741932 3.624585 18 C 2.533484 6.251661 9.921466 4.310578 5.664645 19 C 6.520858 2.334089 2.340026 4.850396 4.315312 20 C 7.351495 4.101269 2.349992 4.127277 4.583717 21 C 5.785876 3.399162 5.780848 4.212616 1.338873 22 C 1.710329 5.996372 10.105832 5.029200 5.791414 23 C 7.462254 3.583579 1.340216 4.976945 4.847017 24 C 3.971426 7.625969 11.066706 5.110281 6.665856 25 C 6.972022 4.996841 6.157806 4.057093 2.083985 26 C 4.692450 8.701986 12.365232 6.453788 7.744148 27 C 4.963111 8.060370 11.000026 4.866475 6.835533 28 C 6.063483 9.975035 13.459731 7.382055 8.796513 29 C 6.277301 9.418606 12.211568 6.037009 8.005181 30 C 6.748451 10.301309 13.393927 7.206427 8.916973 31 C 8.171243 11.689646 14.646424 8.435270 10.171895 32 H 2.788487 2.392165 6.060777 3.295982 4.032945 33 H 3.236897 3.872016 7.397237 2.524650 2.072517 34 H 3.184621 2.297442 6.429584 3.339557 2.055342 35 H 4.386761 4.974592 6.910452 2.510323 5.181334 36 H 4.820744 3.960519 5.425657 3.092421 5.111951 37 H 3.909512 4.667856 7.042316 3.831151 5.900324 38 H 5.131426 4.526955 6.302923 0.971615 2.522101 39 H 6.390474 4.478952 4.486545 2.329412 3.892356 40 H 6.938881 2.573586 2.603257 5.817675 4.983126 41 H 8.298852 5.180636 2.589066 4.749568 5.408277 42 H 5.648121 2.990558 5.848242 4.863862 2.123803 43 H 2.442525 6.799820 11.062870 6.058457 6.586704 44 H 7.925261 5.990136 6.566881 4.655654 3.121571 45 H 4.421451 8.664837 12.603448 6.928658 7.922236 46 H 4.892320 7.451949 10.081818 3.977805 6.233634 47 H 6.760434 10.823891 14.448615 8.405951 9.670261 48 H 7.097885 9.900944 12.327898 6.218480 8.362763 6 7 8 9 10 6 N 0.000000 7 N 5.203870 0.000000 8 N 7.028408 2.251498 0.000000 9 N 7.589557 10.926700 13.014054 0.000000 10 C 3.206110 2.955358 4.401918 10.343993 0.000000 11 C 2.479772 4.452523 5.824825 10.010093 1.553493 12 C 3.578165 2.420345 3.594050 10.432044 1.543457 13 C 4.636097 3.281096 4.147185 11.760185 1.526418 14 C 2.980676 5.377080 6.881282 10.011991 2.539379 15 C 1.295235 4.924582 6.456229 8.845348 2.526131 16 C 5.505283 4.074064 4.245446 12.876896 2.557953 17 C 5.434116 3.598613 4.517727 12.113427 2.540567 18 C 1.375797 6.064695 7.816678 6.845034 4.389752 19 C 6.826817 4.960245 4.705498 14.159745 3.846174 20 C 6.768906 4.565715 4.953633 13.457339 3.829718 21 C 6.083244 2.197313 1.321075 12.483572 3.520744 22 C 2.309340 6.452495 7.902708 7.752308 4.739235 23 C 7.345148 5.140591 5.021265 14.397209 4.310286 24 C 2.448480 6.838395 8.750807 5.378758 5.505779 25 C 6.509465 1.320305 1.352107 12.077021 4.057654 26 C 3.734523 7.966488 9.785620 4.820135 6.773403 27 C 2.820504 6.748736 8.843825 4.820530 5.594371 28 C 4.865268 8.865823 10.773480 3.501909 7.877766 29 C 4.201957 7.785246 9.922564 3.501765 6.885944 30 C 5.056014 8.788176 10.840144 2.586259 7.930660 31 C 6.448487 9.941569 12.019141 1.159561 9.250431 32 H 3.318605 4.916934 5.905592 10.905014 2.132831 33 H 3.017849 2.715217 4.196074 9.464524 2.150590 34 H 3.977699 3.295389 3.911186 11.033838 2.194110 35 H 2.727807 5.317391 7.084533 9.207421 2.809678 36 H 4.013303 5.451985 6.765712 10.959585 2.750765 37 H 3.219165 6.383883 7.831064 10.050963 3.485415 38 H 3.790014 2.022841 4.123767 9.716430 1.926987 39 H 5.191657 3.547478 4.891055 11.394747 2.708173 40 H 7.568704 5.763589 5.187537 15.010797 4.704403 41 H 7.498566 5.172974 5.592662 13.845741 4.699413 42 H 6.386731 3.221633 2.148601 13.040796 3.915734 43 H 3.348696 7.281765 8.626846 7.722539 5.746991 44 H 7.239532 2.096557 2.144253 12.324850 4.891244 45 H 4.094894 8.304206 9.957479 5.620080 7.044921 46 H 2.438860 6.065008 8.217897 5.637023 4.838564 47 H 5.828492 9.780589 11.619447 3.483734 8.844208 48 H 4.828514 7.984736 10.187182 3.483566 7.229549 11 12 13 14 15 11 C 0.000000 12 C 2.538283 0.000000 13 C 2.516091 2.524408 0.000000 14 C 1.526016 3.890795 3.054159 0.000000 15 C 1.500150 2.876324 3.848190 2.482201 0.000000 16 C 3.166350 3.065124 1.390044 3.839016 4.483955 17 C 3.538376 3.649119 1.392205 3.573064 4.871377 18 C 3.659974 4.400592 5.861020 4.259167 2.213809 19 C 4.437003 4.368971 2.443187 4.850205 5.816259 20 C 4.712431 4.803984 2.431738 4.633034 6.126241 21 C 4.793223 2.523264 3.432101 5.994407 5.376812 22 C 3.901954 4.473595 6.137135 4.769687 2.429287 23 C 5.049902 5.066359 2.783885 5.155983 6.497087 24 C 4.919800 5.544106 6.993852 5.289795 3.574039 25 C 5.581896 3.464010 3.998343 6.491603 6.157063 26 C 6.148083 6.641861 8.275822 6.581797 4.716051 27 C 5.193604 5.855168 7.017679 5.293000 4.109042 28 C 7.334706 7.787188 9.377774 7.640243 5.960086 29 C 6.551967 7.125682 8.283601 6.557333 5.490751 30 C 7.512261 8.002995 9.385583 7.633545 6.287923 31 C 8.883961 9.332502 10.683403 8.931410 7.696354 32 H 1.090422 2.802203 2.632019 2.152651 2.108921 33 H 2.846953 1.088502 3.443955 4.169201 2.625439 34 H 2.715765 1.085484 2.893257 4.193754 3.015034 35 H 2.153177 4.161136 3.517259 1.086992 2.720225 36 H 2.163798 4.222181 2.678798 1.088686 3.432336 37 H 2.157624 4.687472 3.994392 1.088451 2.727187 38 H 3.217832 2.427930 2.676988 3.756106 3.736576 39 H 3.718175 3.897212 2.125151 3.560773 4.885663 40 H 5.153959 5.039863 3.415770 5.641011 6.465981 41 H 5.587581 5.716956 3.413996 5.323647 6.974722 42 H 4.944610 2.859109 3.758181 6.230421 5.516718 43 H 4.933418 5.329681 7.130493 5.814571 3.485212 44 H 6.436108 4.443655 4.779989 7.212137 7.011157 45 H 6.334662 6.773714 8.533692 6.910437 4.843390 46 H 4.539677 5.299467 6.186044 4.506413 3.701974 47 H 8.272097 8.666186 10.353228 8.623292 6.853548 48 H 7.011937 7.590143 8.540471 6.864641 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618841 6.743562 0.000000 19 C 1.380345 2.780318 7.973133 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410676 4.182222 6.836514 4.138205 4.804070 22 C 6.631673 7.218589 1.368574 7.985627 8.492335 23 C 2.357781 2.379796 8.595283 1.383276 1.382086 24 C 7.887914 7.715192 1.466500 9.231252 9.083487 25 C 4.525729 4.135680 7.347317 5.119589 4.766312 26 C 9.090070 9.062537 2.502877 10.450990 10.430031 27 C 8.091716 7.500167 2.474413 9.379084 8.864411 28 C 10.282305 10.051868 3.768530 11.633164 11.429279 29 C 9.407566 8.662843 3.750554 10.676378 10.014081 30 C 10.429346 9.877577 4.258805 11.740277 11.245364 31 C 11.772214 11.092196 5.685484 13.067095 12.447812 32 H 2.762477 3.830743 4.305397 3.980673 4.796955 33 H 4.117805 4.453459 3.630881 5.440121 5.704014 34 H 2.948166 4.200783 4.651035 4.234490 5.202740 35 H 4.557909 3.782460 4.044923 5.573162 4.940628 36 H 3.381457 2.936568 5.318355 4.156405 3.786631 37 H 4.560210 4.568673 4.300806 5.513704 5.517140 38 H 3.949362 2.842651 4.895398 4.994840 4.151211 39 H 3.343285 1.079623 6.517481 3.859898 2.142479 40 H 2.146512 3.859151 8.637898 1.078885 3.402913 41 H 3.828900 2.159414 8.837428 3.391492 1.079592 42 H 3.353120 4.695391 7.065768 4.017348 5.210457 43 H 7.544015 8.250220 2.210284 8.889651 9.512386 44 H 5.393280 4.648668 8.085253 5.858508 5.160890 45 H 9.206308 9.448650 2.733148 10.574210 10.794279 46 H 7.338102 6.552538 2.660214 8.576848 7.901123 47 H 11.206755 11.074415 4.640932 12.568356 12.452154 48 H 9.750130 8.750561 4.615134 10.960519 10.063544 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761420 8.800995 0.000000 24 C 7.896234 2.531850 9.738083 0.000000 25 C 2.087129 7.657111 5.202361 8.122419 0.000000 26 C 8.912014 3.017932 11.033312 1.399095 9.211159 27 C 8.141130 3.764923 9.692059 1.398718 8.031543 28 C 9.995283 4.397658 12.129702 2.417546 10.091974 29 C 9.312105 4.943824 10.918228 2.418291 9.023611 30 C 10.180866 5.202237 12.082010 2.792499 10.010175 31 C 11.436115 6.605468 13.346917 4.219197 11.123460 32 H 4.767357 4.221349 4.829385 5.677515 5.908338 33 H 3.238359 3.780904 6.088333 4.661848 3.880021 34 H 2.642353 4.406191 5.187505 5.937334 4.126709 35 H 6.316033 4.846378 5.701757 4.825972 6.494105 36 H 5.972469 5.788616 4.296786 6.344099 6.424781 37 H 6.863823 4.692778 5.909629 5.329485 7.510072 38 H 3.744421 5.590336 5.040462 5.599368 3.221503 39 H 4.668088 7.182922 3.363000 7.318871 4.213432 40 H 4.589891 8.502863 2.156405 9.959590 5.817674 41 H 5.635176 9.353969 2.137014 9.740752 5.274161 42 H 1.077115 6.822282 4.895799 8.238330 3.143541 43 H 7.510254 1.076282 9.768350 2.937916 8.440938 44 H 3.128000 8.504334 5.727438 8.732432 1.077059 45 H 9.000662 2.719386 11.276743 2.156606 9.518041 46 H 7.564686 4.027203 8.791942 2.139454 7.353140 47 H 10.826340 5.055557 13.115501 3.397028 10.980753 48 H 9.685787 5.882186 11.069406 3.398071 9.184906 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782165 0.000000 29 C 2.782949 1.382015 2.421621 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798967 6.118203 8.060075 7.492600 8.367419 33 H 5.702818 5.015637 6.812551 6.246849 7.051587 34 H 6.926112 6.455848 8.163744 7.767850 8.539746 35 H 6.178063 4.575473 7.103530 5.757135 6.927176 36 H 7.653898 6.268753 8.694736 7.498230 8.630439 37 H 6.517033 5.458942 7.590400 6.699542 7.673514 38 H 6.893115 5.304492 7.759126 6.382836 7.540213 39 H 8.694812 6.926259 9.576338 7.996907 9.269821 40 H 11.122584 10.212866 12.353147 11.537457 12.547683 41 H 11.112808 9.388638 12.037270 10.458584 11.743545 42 H 9.189142 8.637254 10.351299 9.863320 10.662542 43 H 2.908362 4.307743 4.241353 5.305499 5.281467 44 H 9.823975 8.502102 10.603454 9.386488 10.405965 45 H 1.080629 3.393985 2.125366 3.863516 3.378835 46 H 3.383108 1.079591 3.861668 2.140898 3.387014 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863294 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369841 3.318818 0.000000 34 H 9.909730 2.561360 1.772647 0.000000 35 H 8.162623 3.051401 4.245847 4.686483 0.000000 36 H 9.899612 2.502523 4.719794 4.512957 1.770743 37 H 8.970840 2.478219 4.894759 4.821681 1.768293 38 H 8.713050 4.021779 2.544807 3.482206 3.454301 39 H 10.416308 4.278389 4.487953 4.651809 3.448694 40 H 13.900940 4.516143 6.118428 4.701628 6.456210 41 H 12.881503 5.765957 6.551641 6.204192 5.486967 42 H 11.963776 4.685905 3.630396 2.540576 6.708059 43 H 6.614391 5.154723 4.596197 5.166085 5.904513 44 H 11.431987 6.842615 4.767197 5.174686 7.102898 45 H 4.570295 6.834563 5.859078 6.894143 6.664384 46 H 4.584628 5.546037 4.577791 5.998728 3.685652 47 H 2.667700 8.937594 7.673737 8.976687 8.131027 48 H 2.667346 8.015170 6.766304 8.330294 5.952792 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935288 4.792657 0.000000 39 H 3.061507 4.608911 2.381232 0.000000 40 H 4.977938 6.181893 5.966559 4.938703 0.000000 41 H 4.436530 6.201568 4.705974 2.493338 4.286114 42 H 6.206947 6.988935 4.556922 5.337521 4.233681 43 H 6.830321 5.665815 6.565412 8.234381 9.341084 44 H 7.102103 8.264601 3.738400 4.569264 6.585318 45 H 7.989443 6.769513 7.381965 9.192523 11.158757 46 H 5.410783 4.803265 4.449195 5.924510 9.460482 47 H 9.689995 8.521368 8.766882 10.624862 13.251714 48 H 7.718137 7.075775 6.508231 7.981075 11.877292 41 42 43 44 45 41 H 0.000000 42 H 6.127784 0.000000 43 H 10.392845 7.468777 0.000000 44 H 5.468489 4.156261 9.291836 0.000000 45 H 11.550422 9.158510 2.244464 10.207971 0.000000 46 H 8.378260 8.120007 4.776455 7.796336 4.282053 47 H 13.082063 11.137531 4.688965 11.499817 2.448322 48 H 10.402039 10.322036 6.323707 9.439755 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473690 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900704 0.0620350 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4182705081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3784541664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 19. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000547 -0.000003463 -0.000002150 2 9 0.000000330 -0.000003274 -0.000001050 3 9 0.000000292 0.000000014 -0.000000399 4 8 0.000000015 0.000001245 0.000000568 5 7 -0.000000502 -0.000002192 0.000002582 6 7 0.000000542 0.000000140 -0.000001586 7 7 -0.000000520 -0.000000288 0.000004131 8 7 -0.000001058 -0.000002321 0.000004890 9 7 -0.000000256 0.000004806 0.000000219 10 6 0.000000270 -0.000000155 -0.000000078 11 6 0.000000274 -0.000000508 -0.000001694 12 6 -0.000000334 -0.000001425 0.000001479 13 6 -0.000000228 -0.000000255 -0.000000115 14 6 0.000000627 0.000000713 -0.000003302 15 6 0.000000383 -0.000000829 -0.000001438 16 6 -0.000000085 -0.000001943 -0.000000297 17 6 -0.000000088 0.000001344 0.000000131 18 6 -0.000000165 -0.000000891 -0.000001416 19 6 0.000000914 -0.000001609 -0.000000320 20 6 -0.000000167 0.000001445 0.000000025 21 6 -0.000000285 -0.000002559 0.000004114 22 6 0.000000760 -0.000002297 -0.000001478 23 6 -0.000000289 -0.000000021 -0.000000893 24 6 0.000000514 0.000000550 -0.000000796 25 6 -0.000001518 -0.000000339 0.000005384 26 6 0.000000335 -0.000000265 -0.000000857 27 6 -0.000000003 0.000002499 -0.000001117 28 6 0.000000092 0.000000798 -0.000000319 29 6 -0.000000415 0.000003440 -0.000000249 30 6 -0.000000021 0.000002764 -0.000000544 31 6 -0.000000627 0.000003952 0.000000414 32 1 0.000000587 -0.000001782 -0.000002410 33 1 -0.000000318 -0.000001595 0.000001787 34 1 0.000000055 -0.000003239 0.000000593 35 1 0.000000456 0.000002224 -0.000002645 36 1 0.000000724 0.000001377 -0.000003095 37 1 0.000000875 0.000000787 -0.000004424 38 1 -0.000000688 0.000001335 0.000001931 39 1 -0.000000269 0.000002618 0.000000531 40 1 0.000000318 -0.000002921 -0.000001024 41 1 -0.000000260 0.000002754 0.000000158 42 1 -0.000000332 -0.000004161 0.000002964 43 1 0.000000661 -0.000003415 -0.000001756 44 1 -0.000001302 0.000000388 0.000006127 45 1 0.000000382 -0.000001602 -0.000001422 46 1 -0.000000008 0.000002897 -0.000000483 47 1 0.000000159 0.000000333 -0.000000696 48 1 -0.000000377 0.000004928 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006127 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000112 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= 6.59D-11 DEPred=-3.06D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 2.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00098 0.00255 0.00347 0.00370 0.00637 Eigenvalues --- 0.00830 0.01002 0.01297 0.01440 0.01610 Eigenvalues --- 0.01748 0.01870 0.01942 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02207 0.02227 0.02232 Eigenvalues --- 0.02237 0.02244 0.02256 0.02278 0.02285 Eigenvalues --- 0.02301 0.02316 0.02321 0.02334 0.02503 Eigenvalues --- 0.02541 0.02587 0.02759 0.03285 0.04023 Eigenvalues --- 0.04906 0.04974 0.05197 0.05487 0.05627 Eigenvalues --- 0.05675 0.05753 0.06002 0.06487 0.06537 Eigenvalues --- 0.07591 0.08265 0.08677 0.09316 0.12650 Eigenvalues --- 0.14677 0.15326 0.15596 0.15983 0.15993 Eigenvalues --- 0.16001 0.16001 0.16003 0.16004 0.16013 Eigenvalues --- 0.16029 0.16056 0.16080 0.16529 0.17286 Eigenvalues --- 0.18024 0.19842 0.20311 0.21910 0.22174 Eigenvalues --- 0.22584 0.22856 0.23107 0.23944 0.24093 Eigenvalues --- 0.24350 0.24553 0.24749 0.24971 0.25080 Eigenvalues --- 0.25274 0.25899 0.26866 0.26991 0.27616 Eigenvalues --- 0.28543 0.29522 0.29645 0.30453 0.31717 Eigenvalues --- 0.32984 0.33372 0.34435 0.34904 0.34982 Eigenvalues --- 0.35016 0.35038 0.35281 0.35479 0.35872 Eigenvalues --- 0.35932 0.35948 0.35982 0.36018 0.36063 Eigenvalues --- 0.36150 0.36331 0.36485 0.36546 0.36895 Eigenvalues --- 0.37830 0.41661 0.42575 0.42685 0.43007 Eigenvalues --- 0.43597 0.44897 0.45421 0.46385 0.46893 Eigenvalues --- 0.47096 0.47430 0.47996 0.48226 0.48428 Eigenvalues --- 0.48630 0.49866 0.50085 0.51649 0.52465 Eigenvalues --- 0.53521 0.53763 0.56021 0.57471 0.61416 Eigenvalues --- 0.65873 0.66908 1.28601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.98054513D-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: 0.30425 0.69575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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0.00001 1.07048 D62 -1.02361 0.00000 0.00001 0.00000 0.00001 -1.02360 D63 1.84483 0.00000 0.00003 0.00000 0.00003 1.84486 D64 -1.29070 0.00000 0.00003 -0.00000 0.00002 -1.29068 D65 -2.27495 0.00000 0.00003 0.00000 0.00003 -2.27492 D66 0.87270 0.00000 0.00003 -0.00000 0.00002 0.87272 D67 -0.18638 0.00000 0.00003 -0.00000 0.00003 -0.18635 D68 2.96127 0.00000 0.00003 -0.00000 0.00002 2.96130 D69 0.00563 0.00000 -0.00000 -0.00000 -0.00000 0.00563 D70 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00256 D73 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13432 0.00000 0.00000 -0.00000 0.00000 -3.13432 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13585 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13941 -0.00000 0.00001 -0.00000 0.00001 -3.13941 D87 -3.13992 -0.00000 -0.00001 0.00000 -0.00001 -3.13992 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.06982 0.00000 0.00006 -0.00000 0.00006 -3.06976 D90 0.07148 0.00000 0.00006 -0.00000 0.00006 0.07154 D91 0.07378 0.00000 0.00007 -0.00000 0.00007 0.07385 D92 -3.06811 0.00000 0.00007 -0.00000 0.00007 -3.06804 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 -0.00000 0.00000 -3.13958 D102 0.00742 0.00000 0.00001 -0.00000 0.00001 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00001 -0.00000 0.00001 -3.13387 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00001 0.00000 -0.00001 3.13455 D112 -0.00413 0.00000 -0.00000 0.00000 -0.00000 -0.00413 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-8.541552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564537 2.599840 2 9 0 -3.557525 -0.954981 1.730052 3 9 0 -6.923275 -0.957165 -1.512521 4 8 0 -0.782782 0.322853 -1.210368 5 7 0 -2.190321 1.985949 0.815423 6 7 0 1.565145 -1.041405 0.233788 7 7 0 -1.982464 2.729220 -0.292454 8 7 0 -3.806104 3.454688 0.810847 9 7 0 8.666813 0.761318 -1.745562 10 6 0 -1.503949 -0.181635 -0.113377 11 6 0 -0.863042 -1.543060 0.272753 12 6 0 -1.380809 0.813993 1.059577 13 6 0 -2.968589 -0.394116 -0.487055 14 6 0 -0.774470 -2.470781 -0.935641 15 6 0 0.493392 -1.361053 0.887091 16 6 0 -3.929601 -0.773001 0.443066 17 6 0 -3.407207 -0.213498 -1.795957 18 6 0 2.658293 -0.932635 1.062047 19 6 0 -5.260553 -0.968911 0.133972 20 6 0 -4.733960 -0.399590 -2.159415 21 6 0 -3.286121 2.421685 1.449409 22 6 0 2.398955 -1.179829 2.382893 23 6 0 -5.637165 -0.774501 -1.182775 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976486 3.597025 -0.247296 26 6 0 5.120961 -0.529006 1.253720 27 6 0 4.036787 -0.265092 -0.881367 28 6 0 6.332990 -0.185518 0.687572 29 6 0 5.244122 0.079018 -1.459202 30 6 0 6.400932 0.120989 -0.675751 31 6 0 7.650921 0.474414 -1.265738 32 1 0 -1.516421 -1.984725 1.025779 33 1 0 -0.338457 1.115720 1.145010 34 1 0 -1.705074 0.377078 1.998849 35 1 0 -0.101381 -2.047741 -1.676950 36 1 0 -1.756108 -2.607112 -1.386236 37 1 0 -0.393844 -3.444471 -0.632692 38 1 0 -1.026629 1.259013 -1.300800 39 1 0 -2.679433 0.074255 -2.539683 40 1 0 -5.971771 -1.258475 0.891807 41 1 0 -5.066946 -0.258600 -3.176647 42 1 0 -3.653587 1.968065 2.354602 43 1 0 3.073661 -1.158529 3.221166 44 1 0 -3.098469 4.356345 -1.001358 45 1 0 5.086119 -0.769446 2.306685 46 1 0 3.136962 -0.299145 -1.476909 47 1 0 7.227880 -0.155256 1.291834 48 1 0 5.297899 0.315924 -2.511892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518743 4.240062 6.279761 0.000000 5 N 4.941235 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337417 8.666600 3.075638 4.858672 7 N 5.852323 4.488282 6.284076 2.841198 1.350203 8 N 7.008605 4.511309 5.880411 4.799394 2.183568 9 N 9.328523 12.824196 15.686247 9.474890 11.222109 10 C 3.786700 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543421 2.883903 6.361731 2.398230 1.445131 13 C 4.970080 2.361563 4.124093 2.411427 2.822563 14 C 3.954069 4.141131 6.358587 2.807123 4.993326 15 C 1.743286 4.157572 7.805653 2.977162 4.290673 16 C 5.210124 1.351995 3.580547 3.719840 3.282613 17 C 6.196995 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251649 9.921464 4.310582 5.664628 19 C 6.520857 2.334088 2.340026 4.850395 4.315310 20 C 7.351499 4.101269 2.349992 4.127278 4.583727 21 C 5.785895 3.399160 5.780877 4.212626 1.338873 22 C 1.710329 5.996366 10.105830 5.029218 5.791422 23 C 7.462254 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625953 11.066703 5.110276 6.665821 25 C 6.972054 4.996826 6.157807 4.057099 2.083985 26 C 4.692450 8.701980 12.365235 6.453803 7.744156 27 C 4.963109 8.060337 11.000013 4.866433 6.835434 28 C 6.063482 9.975025 13.459733 7.382061 8.796502 29 C 6.277299 9.418571 12.211555 6.036965 8.005076 30 C 6.748449 10.301284 13.393920 7.206408 8.916911 31 C 8.171240 11.689618 14.646416 8.435246 10.171824 32 H 2.788485 2.392170 6.060769 3.295982 4.032945 33 H 3.236932 3.872012 7.397240 2.524652 2.072517 34 H 3.184641 2.297435 6.429584 3.339557 2.055341 35 H 4.386747 4.974607 6.910472 2.510323 5.181337 36 H 4.820735 3.960542 5.425670 3.092408 5.111953 37 H 3.909489 4.667868 7.042319 3.831150 5.900324 38 H 5.131461 4.526949 6.302913 0.971615 2.522105 39 H 6.390483 4.478952 4.486545 2.329412 3.892369 40 H 6.938879 2.573587 2.603255 5.817676 4.983120 41 H 8.298855 5.180637 2.589067 4.749569 5.408290 42 H 5.648130 2.990566 5.848287 4.863872 2.123803 43 H 2.442527 6.799814 11.062869 6.058476 6.586717 44 H 7.925295 5.990118 6.566873 4.655658 3.121571 45 H 4.421451 8.664843 12.603456 6.928692 7.922287 46 H 4.892316 7.451904 10.081797 3.977728 6.233489 47 H 6.760435 10.823888 14.448621 8.405969 9.670276 48 H 7.097883 9.900900 12.327879 6.218416 8.362622 6 7 8 9 10 6 N 0.000000 7 N 5.203851 0.000000 8 N 7.028382 2.251498 0.000000 9 N 7.589554 10.926631 13.013960 0.000000 10 C 3.206098 2.955354 4.401925 10.343964 0.000000 11 C 2.479771 4.452520 5.824830 10.010090 1.553492 12 C 3.578138 2.420345 3.594050 10.431984 1.543457 13 C 4.636091 3.281088 4.147200 11.760164 1.526418 14 C 2.980684 5.377076 6.881294 10.012006 2.539380 15 C 1.295235 4.924583 6.456225 8.845346 2.526131 16 C 5.505277 4.074050 4.245452 12.876874 2.557954 17 C 5.434113 3.598612 4.517758 12.113413 2.540567 18 C 1.375797 6.064690 7.816657 6.845032 4.389747 19 C 6.826812 4.960229 4.705508 14.159727 3.846174 20 C 6.768905 4.565712 4.953668 13.457329 3.829719 21 C 6.083215 2.197313 1.321075 12.483481 3.520754 22 C 2.309340 6.452517 7.902710 7.752306 4.739243 23 C 7.345145 5.140581 5.021289 14.397197 4.310287 24 C 2.448479 6.838371 8.750766 5.378756 5.505767 25 C 6.509445 1.320305 1.352107 12.076939 4.057655 26 C 3.734521 7.966513 9.785625 4.820135 6.773408 27 C 2.820505 6.748637 8.843715 4.820528 5.594330 28 C 4.865266 8.865829 10.773464 3.501910 7.877763 29 C 4.201957 7.785140 9.922442 3.501764 6.885902 30 C 5.056012 8.788123 10.840070 2.586259 7.930636 31 C 6.448485 9.941505 12.019054 1.159561 9.250404 32 H 3.318606 4.916931 5.905595 10.905014 2.132831 33 H 3.017815 2.715224 4.196072 9.464454 2.150591 34 H 3.977671 3.295388 3.911184 11.033780 2.194109 35 H 2.727810 5.317392 7.084549 9.207430 2.809682 36 H 4.013308 5.451975 6.765729 10.959595 2.750763 37 H 3.219185 6.383880 7.831073 10.051003 3.485416 38 H 3.790010 2.022842 4.123775 9.716395 1.926985 39 H 5.191654 3.547483 4.891090 11.394735 2.708173 40 H 7.568699 5.763571 5.187540 15.010777 4.704404 41 H 7.498565 5.172975 5.592704 13.845735 4.699414 42 H 6.386699 3.221632 2.148601 13.040700 3.915746 43 H 3.348696 7.281793 8.626852 7.722536 5.747000 44 H 7.239515 2.096557 2.144253 12.324768 4.891244 45 H 4.094890 8.304279 9.957533 5.620081 7.044943 46 H 2.438861 6.064853 8.217741 5.637022 4.838500 47 H 5.828490 9.780624 11.619460 3.483735 8.844216 48 H 4.828515 7.984584 10.187017 3.483564 7.229494 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054166 0.000000 15 C 1.500150 2.876318 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839029 4.483953 17 C 3.538372 3.649124 1.392204 3.573063 4.871376 18 C 3.659973 4.400574 5.861017 4.259168 2.213808 19 C 4.437004 4.368970 2.443187 4.850219 5.816257 20 C 4.712428 4.803989 2.431738 4.633036 6.126240 21 C 4.793228 2.523263 3.432121 5.994421 5.376805 22 C 3.901955 4.473601 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155992 6.497086 24 C 4.919799 5.544075 6.993844 5.289802 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641863 8.275827 6.581785 4.716049 27 C 5.193604 5.855086 7.017651 5.293033 4.109042 28 C 7.334703 7.787176 9.377774 7.640238 5.960084 29 C 6.551966 7.125598 8.283571 6.557365 5.490750 30 C 7.512259 8.002944 9.385567 7.633558 6.287921 31 C 8.883958 9.332446 10.683384 8.931425 7.696352 32 H 1.090422 2.802205 2.632014 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169197 2.625433 34 H 2.715761 1.085484 2.893256 4.193753 3.015022 35 H 2.153178 4.161134 3.517273 1.086992 2.720222 36 H 2.163798 4.222181 2.678804 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756101 3.736586 39 H 3.718169 3.897218 2.125150 3.560765 4.885663 40 H 5.153963 5.039862 3.415769 5.641028 6.465979 41 H 5.587577 5.716962 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758209 6.230439 5.516706 43 H 4.933419 5.329691 7.130499 5.814564 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334656 6.773752 8.533708 6.910406 4.843386 46 H 4.539678 5.299348 6.185999 4.506470 3.701974 47 H 8.272094 8.666193 10.353235 8.623277 6.853546 48 H 7.011937 7.590033 8.540430 6.864689 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743563 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182254 6.836488 4.138223 4.804106 22 C 6.631671 7.218595 1.368574 7.985624 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887904 7.715189 1.466500 9.231243 9.083486 25 C 4.525721 4.135694 7.347307 5.119580 4.766324 26 C 9.090070 9.062546 2.502876 10.450989 10.430039 27 C 8.091689 7.500146 2.474412 9.379062 8.864395 28 C 10.282300 10.051873 3.768529 11.633160 11.429285 29 C 9.407537 8.662821 3.750554 10.676355 10.014064 30 C 10.429328 9.877568 4.258804 11.740262 11.245358 31 C 11.772194 11.092185 5.685482 13.067078 12.447804 32 H 2.762475 3.830732 4.305397 3.980668 4.796944 33 H 4.117804 4.453464 3.630860 5.440121 5.704019 34 H 2.948163 4.200785 4.651012 4.234488 5.202742 35 H 4.557927 3.782472 4.044919 5.573182 4.940644 36 H 3.381477 2.936561 5.318355 4.156425 3.786630 37 H 4.560218 4.568668 4.300814 5.513712 5.517136 38 H 3.949354 2.842644 4.895407 4.994830 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695430 7.065733 4.017382 5.210502 43 H 7.544014 8.250228 2.210283 8.889647 9.512391 44 H 5.393267 4.648675 8.085249 5.858493 5.160896 45 H 9.206318 9.448669 2.733147 10.574218 10.794294 46 H 7.338062 6.552502 2.660213 8.576816 7.901096 47 H 11.206757 11.074427 4.640932 12.568358 12.452166 48 H 9.750092 8.750528 4.615134 10.960488 10.063518 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761449 8.800995 0.000000 24 C 7.896189 2.531850 9.738079 0.000000 25 C 2.087128 7.657127 5.202363 8.122390 0.000000 26 C 8.912009 3.017933 11.033316 1.399095 9.211180 27 C 8.141024 3.764921 9.692043 1.398718 8.031438 28 C 9.995259 4.397658 12.129704 2.417546 10.091974 29 C 9.311990 4.943821 10.918210 2.418290 9.023496 30 C 10.180791 5.202235 12.082001 2.792498 10.010113 31 C 11.436030 6.605465 13.346906 4.219195 11.123385 32 H 4.767363 4.221349 4.829377 5.677516 5.908337 33 H 3.238353 3.780915 6.088336 4.661809 3.880024 34 H 2.642350 4.406189 5.187505 5.937300 4.126708 35 H 6.316048 4.846368 5.701776 4.825973 6.494115 36 H 5.972489 5.788612 4.296798 6.344102 6.424783 37 H 6.863832 4.692770 5.909632 5.329505 7.510075 38 H 3.744430 5.590364 5.040452 5.599365 3.221508 39 H 4.668120 7.182931 3.363000 7.318871 4.213453 40 H 4.589903 8.502857 2.156405 9.959580 5.817660 41 H 5.635216 9.353974 2.137014 9.740753 5.274180 42 H 1.077115 6.822265 4.895843 8.238277 3.143541 43 H 7.510252 1.076282 9.768350 2.937915 8.440959 44 H 3.128000 8.504355 5.727432 8.732409 1.077059 45 H 9.000702 2.719388 11.276754 2.156606 9.518113 46 H 7.564539 4.027199 8.791916 2.139454 7.352981 47 H 10.826342 5.055559 13.115508 3.397028 10.980784 48 H 9.685636 5.882183 11.069382 3.398071 9.184741 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367419 33 H 5.702822 5.015536 6.812538 6.246747 7.051526 34 H 6.926107 6.455772 8.163727 7.767772 8.539695 35 H 6.178046 4.575503 7.103519 5.757163 6.927183 36 H 7.653886 6.268778 8.694729 7.498256 8.630447 37 H 6.517021 5.459009 7.590400 6.699609 7.673548 38 H 6.893145 5.304432 7.759142 6.382774 7.540189 39 H 8.694825 6.926238 9.576347 7.996886 9.269814 40 H 11.122582 10.212845 12.353141 11.537434 12.547667 41 H 11.112818 9.388627 12.037279 10.458572 11.743543 42 H 9.189124 8.637149 10.351262 9.863206 10.662461 43 H 2.908364 4.307739 4.241353 5.305495 5.281464 44 H 9.824004 8.501997 10.603463 9.386371 10.405906 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369775 3.318821 0.000000 34 H 9.909674 2.561361 1.772647 0.000000 35 H 8.162632 3.051402 4.245839 4.686479 0.000000 36 H 9.899622 2.502525 4.719791 4.512960 1.770743 37 H 8.970878 2.478217 4.894755 4.821677 1.768294 38 H 8.713019 4.021778 2.544818 3.482209 3.454301 39 H 10.416298 4.278377 4.487959 4.651812 3.448699 40 H 13.900923 4.516142 6.118427 4.701626 6.456232 41 H 12.881499 5.765945 6.551648 6.204195 5.486980 42 H 11.963685 4.685915 3.630385 2.540571 6.708076 43 H 6.614387 5.154723 4.596213 5.166086 5.904501 44 H 11.431914 6.842612 4.767202 5.174685 7.102907 45 H 4.570295 6.834556 5.859126 6.894170 6.664349 46 H 4.584628 5.546043 4.577645 5.998624 3.685712 47 H 2.667699 8.937591 7.673746 8.976687 8.131006 48 H 2.667345 8.015177 6.766174 8.330196 5.952837 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935272 4.792655 0.000000 39 H 3.061487 4.608900 2.381227 0.000000 40 H 4.977964 6.181905 5.966549 4.938703 0.000000 41 H 4.436522 6.201561 4.705966 2.493339 4.286114 42 H 6.206975 6.988948 4.556931 5.337557 4.233710 43 H 6.830316 5.665805 6.565444 8.234392 9.341078 44 H 7.102099 8.264602 3.738402 4.569281 6.585298 45 H 7.989415 6.769468 7.382024 9.192546 11.158762 46 H 5.410828 4.803370 4.449085 5.924471 9.460452 47 H 9.689979 8.521350 8.766916 10.624878 13.251713 48 H 7.718177 7.075868 6.508135 7.981040 11.877263 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392851 7.468761 0.000000 44 H 5.468502 4.156261 9.291863 0.000000 45 H 11.550438 9.158533 2.244471 10.208053 0.000000 46 H 8.378237 8.119869 4.776448 7.796174 4.282053 47 H 13.082077 11.137517 4.688968 11.499859 2.448324 48 H 10.402019 10.321891 6.323702 9.439582 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188568110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790404879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000693 -0.000003254 -0.000002022 2 9 0.000000402 -0.000003332 -0.000000825 3 9 0.000000104 0.000000003 -0.000000531 4 8 -0.000000230 0.000001353 0.000000632 5 7 -0.000000636 -0.000001713 0.000003077 6 7 0.000000342 0.000000148 -0.000001463 7 7 -0.000000785 -0.000000233 0.000003929 8 7 -0.000000970 -0.000002289 0.000005130 9 7 -0.000000372 0.000004832 0.000000358 10 6 -0.000000014 -0.000000320 0.000000058 11 6 0.000000414 -0.000000601 -0.000001911 12 6 -0.000000181 -0.000001829 0.000001348 13 6 0.000000013 -0.000000231 -0.000000102 14 6 0.000000608 0.000001035 -0.000003101 15 6 0.000000387 -0.000001064 -0.000001669 16 6 0.000000249 -0.000001718 -0.000000624 17 6 -0.000000083 0.000001395 0.000000211 18 6 0.000000373 -0.000000656 -0.000001295 19 6 0.000000293 -0.000001709 -0.000000686 20 6 -0.000000108 0.000001503 -0.000000006 21 6 -0.000000549 -0.000002880 0.000003622 22 6 0.000000510 -0.000002481 -0.000001647 23 6 0.000000070 -0.000000081 -0.000000340 24 6 0.000000196 0.000000509 -0.000000986 25 6 -0.000001111 -0.000000464 0.000005169 26 6 0.000000199 -0.000000194 -0.000001029 27 6 -0.000000044 0.000002320 -0.000000548 28 6 0.000000092 0.000000932 -0.000000710 29 6 -0.000000139 0.000003456 -0.000000225 30 6 -0.000000073 0.000002770 -0.000000301 31 6 -0.000000375 0.000003879 0.000000130 32 1 0.000000640 -0.000001813 -0.000002368 33 1 -0.000000248 -0.000001626 0.000001644 34 1 0.000000058 -0.000003144 0.000000751 35 1 0.000000406 0.000002190 -0.000002575 36 1 0.000000616 0.000001332 -0.000003179 37 1 0.000000919 0.000000714 -0.000004419 38 1 -0.000000498 0.000001457 0.000001890 39 1 -0.000000275 0.000002601 0.000000454 40 1 0.000000418 -0.000002924 -0.000001023 41 1 -0.000000243 0.000002760 0.000000217 42 1 -0.000000367 -0.000004180 0.000003027 43 1 0.000000577 -0.000003409 -0.000001715 44 1 -0.000001382 0.000000442 0.000006192 45 1 0.000000400 -0.000001601 -0.000001353 46 1 -0.000000081 0.000002869 -0.000000551 47 1 0.000000133 0.000000369 -0.000000714 48 1 -0.000000347 0.000004876 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000018 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= -7.28D-11 DEPred=-8.54D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00093 0.00232 0.00337 0.00384 0.00621 Eigenvalues --- 0.00838 0.01003 0.01308 0.01427 0.01610 Eigenvalues --- 0.01760 0.01869 0.01941 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02209 0.02228 0.02233 Eigenvalues --- 0.02236 0.02244 0.02256 0.02275 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02505 Eigenvalues --- 0.02541 0.02588 0.02759 0.03285 0.04055 Eigenvalues --- 0.04932 0.04985 0.05206 0.05477 0.05648 Eigenvalues --- 0.05674 0.05757 0.05996 0.06515 0.06557 Eigenvalues --- 0.07595 0.08293 0.08650 0.09367 0.12672 Eigenvalues --- 0.14833 0.15422 0.15589 0.15984 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16028 0.16056 0.16084 0.16538 0.17297 Eigenvalues --- 0.18128 0.19849 0.20492 0.21973 0.22196 Eigenvalues --- 0.22788 0.22886 0.23126 0.24034 0.24116 Eigenvalues --- 0.24338 0.24590 0.24756 0.24974 0.25077 Eigenvalues --- 0.25263 0.25891 0.26849 0.27095 0.27840 Eigenvalues --- 0.28643 0.29518 0.29746 0.30608 0.32011 Eigenvalues --- 0.32990 0.33454 0.34480 0.34916 0.34981 Eigenvalues --- 0.35013 0.35052 0.35306 0.35499 0.35887 Eigenvalues --- 0.35934 0.35950 0.35986 0.36021 0.36066 Eigenvalues --- 0.36149 0.36337 0.36502 0.36553 0.36881 Eigenvalues --- 0.37878 0.41701 0.42594 0.42724 0.43019 Eigenvalues --- 0.43601 0.44980 0.45570 0.46393 0.46910 Eigenvalues --- 0.47079 0.47435 0.47977 0.48221 0.48428 Eigenvalues --- 0.48646 0.49828 0.50116 0.51691 0.52566 Eigenvalues --- 0.53503 0.53741 0.56014 0.57497 0.61782 Eigenvalues --- 0.65862 0.66862 1.28672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.65084183D-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: 0.92526 0.07474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93568 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 0.00000 1.86453 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 -0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 0.00000 0.00000 1.89493 A36 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0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.971321D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564544 2.599836 2 9 0 -3.557522 -0.954978 1.730053 3 9 0 -6.923278 -0.957161 -1.512513 4 8 0 -0.782783 0.322851 -1.210372 5 7 0 -2.190317 1.985948 0.815422 6 7 0 1.565144 -1.041406 0.233786 7 7 0 -1.982462 2.729219 -0.292455 8 7 0 -3.806100 3.454687 0.810849 9 7 0 8.666814 0.761323 -1.745556 10 6 0 -1.503949 -0.181636 -0.113380 11 6 0 -0.863043 -1.543062 0.272749 12 6 0 -1.380805 0.813992 1.059574 13 6 0 -2.968590 -0.394116 -0.487055 14 6 0 -0.774471 -2.470782 -0.935645 15 6 0 0.493391 -1.361056 0.887088 16 6 0 -3.929601 -0.772999 0.443068 17 6 0 -3.407210 -0.213499 -1.795957 18 6 0 2.658292 -0.932637 1.062046 19 6 0 -5.260553 -0.968908 0.133976 20 6 0 -4.733964 -0.399589 -2.159412 21 6 0 -3.286116 2.421684 1.449409 22 6 0 2.398953 -1.179834 2.382891 23 6 0 -5.637168 -0.774498 -1.182770 24 6 0 3.955674 -0.572923 0.480645 25 6 0 -2.976483 3.597025 -0.247295 26 6 0 5.120958 -0.528998 1.253723 27 6 0 4.036789 -0.265098 -0.881368 28 6 0 6.332987 -0.185508 0.687577 29 6 0 5.244124 0.079013 -1.459202 30 6 0 6.400931 0.120992 -0.675748 31 6 0 7.650921 0.474419 -1.265733 32 1 0 -1.516422 -1.984727 1.025774 33 1 0 -0.338453 1.115718 1.145004 34 1 0 -1.705068 0.377077 1.998847 35 1 0 -0.101382 -2.047742 -1.676954 36 1 0 -1.756109 -2.607112 -1.386242 37 1 0 -0.393846 -3.444472 -0.632697 38 1 0 -1.026629 1.259012 -1.300803 39 1 0 -2.679436 0.074253 -2.539684 40 1 0 -5.971771 -1.258470 0.891813 41 1 0 -5.066951 -0.258600 -3.176644 42 1 0 -3.653581 1.968064 2.354603 43 1 0 3.073659 -1.158537 3.221164 44 1 0 -3.098467 4.356345 -1.001357 45 1 0 5.086114 -0.769431 2.306689 46 1 0 3.136965 -0.299158 -1.476912 47 1 0 7.227875 -0.155239 1.291841 48 1 0 5.297903 0.315914 -2.511893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941236 3.369695 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666601 3.075639 4.858669 7 N 5.852326 4.488281 6.284076 2.841198 1.350203 8 N 7.008605 4.511305 5.880410 4.799394 2.183568 9 N 9.328523 12.824193 15.686251 9.474891 11.222103 10 C 3.786701 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543422 2.883902 6.361731 2.398230 1.445130 13 C 4.970079 2.361562 4.124093 2.411427 2.822563 14 C 3.954068 4.141134 6.358590 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290672 16 C 5.210121 1.351995 3.580547 3.719840 3.282612 17 C 6.196994 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251646 9.921464 4.310584 5.664624 19 C 6.520854 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583728 21 C 5.785894 3.399157 5.780876 4.212626 1.338873 22 C 1.710329 5.996362 10.105828 5.029220 5.791420 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066704 5.110277 6.665817 25 C 6.972055 4.996823 6.157807 4.057099 2.083985 26 C 4.692450 8.701975 12.365234 6.453803 7.744147 27 C 4.963109 8.060335 11.000016 4.866436 6.835434 28 C 6.063482 9.975019 13.459733 7.382061 8.796493 29 C 6.277299 9.418570 12.211559 6.036968 8.005075 30 C 6.748449 10.301281 13.393922 7.206409 8.916905 31 C 8.171240 11.689615 14.646419 8.435248 10.171818 32 H 2.788484 2.392171 6.060767 3.295981 4.032945 33 H 3.236936 3.872011 7.397240 2.524652 2.072517 34 H 3.184639 2.297435 6.429585 3.339557 2.055341 35 H 4.386746 4.974610 6.910476 2.510323 5.181337 36 H 4.820735 3.960547 5.425673 3.092406 5.111953 37 H 3.909488 4.667871 7.042320 3.831149 5.900324 38 H 5.131463 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329413 3.892371 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298854 5.180636 2.589067 4.749569 5.408291 42 H 5.648128 2.990563 5.848286 4.863872 2.123803 43 H 2.442526 6.799809 11.062866 6.058479 6.586716 44 H 7.925297 5.990116 6.566873 4.655658 3.121571 45 H 4.421451 8.664836 12.603454 6.928691 7.922275 46 H 4.892317 7.451905 10.081802 3.977734 6.233494 47 H 6.760435 10.823881 14.448620 8.405968 9.670264 48 H 7.097883 9.900900 12.327885 6.218420 8.362624 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028379 2.251498 0.000000 9 N 7.589554 10.926627 13.013954 0.000000 10 C 3.206098 2.955354 4.401925 10.343964 0.000000 11 C 2.479772 4.452520 5.824829 10.010090 1.553492 12 C 3.578134 2.420345 3.594050 10.431978 1.543457 13 C 4.636091 3.281088 4.147199 11.760165 1.526418 14 C 2.980685 5.377076 6.881294 10.012008 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505276 4.074049 4.245450 12.876873 2.557954 17 C 5.434114 3.598613 4.517758 12.113417 2.540567 18 C 1.375797 6.064689 7.816654 6.845032 4.389747 19 C 6.826811 4.960229 4.705506 14.159727 3.846174 20 C 6.768906 4.565713 4.953668 13.457334 3.829719 21 C 6.083211 2.197313 1.321075 12.483474 3.520753 22 C 2.309340 6.452517 7.902708 7.752306 4.739243 23 C 7.345146 5.140581 5.021288 14.397199 4.310287 24 C 2.448479 6.838369 8.750762 5.378756 5.505766 25 C 6.509444 1.320305 1.352107 12.076935 4.057655 26 C 3.734521 7.966506 9.785615 4.820134 6.773406 27 C 2.820505 6.748639 8.843716 4.820528 5.594332 28 C 4.865266 8.865821 10.773454 3.501910 7.877761 29 C 4.201957 7.785141 9.922442 3.501764 6.885903 30 C 5.056012 8.788119 10.840064 2.586259 7.930635 31 C 6.448485 9.941502 12.019048 1.159561 9.250404 32 H 3.318606 4.916931 5.905595 10.905015 2.132831 33 H 3.017810 2.715224 4.196072 9.464447 2.150590 34 H 3.977665 3.295388 3.911184 11.033772 2.194109 35 H 2.727811 5.317392 7.084549 9.207432 2.809682 36 H 4.013309 5.451975 6.765729 10.959597 2.750763 37 H 3.219187 6.383880 7.831073 10.051006 3.485416 38 H 3.790010 2.022842 4.123776 9.716395 1.926985 39 H 5.191656 3.547485 4.891091 11.394740 2.708173 40 H 7.568698 5.763570 5.187537 15.010777 4.704404 41 H 7.498567 5.172976 5.592705 13.845741 4.699414 42 H 6.386694 3.221632 2.148601 13.040692 3.915746 43 H 3.348696 7.281794 8.626850 7.722535 5.747001 44 H 7.239514 2.096557 2.144254 12.324765 4.891244 45 H 4.094890 8.304268 9.957519 5.620081 7.044939 46 H 2.438861 6.064861 8.217747 5.637022 4.838504 47 H 5.828490 9.780614 11.619447 3.483735 8.844213 48 H 4.828515 7.984588 10.187020 3.483564 7.229496 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483952 17 C 3.538371 3.649124 1.392204 3.573063 4.871376 18 C 3.659973 4.400571 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850222 5.816255 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432120 5.994421 5.376803 22 C 3.901955 4.473599 6.137138 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919799 5.544070 6.993844 5.289803 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641855 8.275825 6.581789 4.716049 27 C 5.193604 5.855084 7.017653 5.293033 4.109042 28 C 7.334704 7.787167 9.377772 7.640241 5.960084 29 C 6.551966 7.125595 8.283573 6.557366 5.490750 30 C 7.512259 8.002938 9.385567 7.633560 6.287921 31 C 8.883959 9.332440 10.683384 8.931427 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517275 1.086992 2.720222 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897219 2.125150 3.560764 4.885664 40 H 5.153963 5.039861 3.415769 5.641031 6.465977 41 H 5.587576 5.716963 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758208 6.230439 5.516704 43 H 4.933419 5.329690 7.130498 5.814564 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334657 6.773741 8.533705 6.910411 4.843386 46 H 4.539678 5.299350 6.186003 4.506468 3.701974 47 H 8.272094 8.666184 10.353233 8.623281 6.853546 48 H 7.011938 7.590033 8.540434 6.864689 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743564 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182255 6.836484 4.138222 4.804106 22 C 6.631669 7.218595 1.368574 7.985621 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715191 1.466500 9.231242 9.083488 25 C 4.525720 4.135695 7.347306 5.119579 4.766325 26 C 9.090067 9.062546 2.502876 10.450987 10.430039 27 C 8.091690 7.500150 2.474412 9.379063 8.864400 28 C 10.282297 10.051874 3.768529 11.633158 11.429286 29 C 9.407538 8.662826 3.750554 10.676356 10.014069 30 C 10.429327 9.877570 4.258804 11.740262 11.245362 31 C 11.772193 11.092188 5.685482 13.067078 12.447808 32 H 2.762474 3.830730 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704020 34 H 2.948164 4.200786 4.651006 4.234488 5.202743 35 H 4.557930 3.782475 4.044920 5.573186 4.940647 36 H 3.381481 2.936560 5.318356 4.156429 3.786631 37 H 4.560219 4.568667 4.300816 5.513714 5.517136 38 H 3.949354 2.842645 4.895408 4.994830 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353145 4.695430 7.065727 4.017381 5.210503 43 H 7.544011 8.250228 2.210283 8.889644 9.512390 44 H 5.393266 4.648676 8.085248 5.858491 5.160897 45 H 9.206314 9.448668 2.733147 10.574213 10.794293 46 H 7.338065 6.552508 2.660213 8.576819 7.901102 47 H 11.206753 11.074427 4.640932 12.568355 12.452166 48 H 9.750094 8.750533 4.615134 10.960492 10.063525 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761449 8.800993 0.000000 24 C 7.896183 2.531850 9.738080 0.000000 25 C 2.087129 7.657127 5.202362 8.122387 0.000000 26 C 8.911998 3.017933 11.033315 1.399095 9.211171 27 C 8.141023 3.764921 9.692046 1.398718 8.031440 28 C 9.995248 4.397658 12.129704 2.417546 10.091966 29 C 9.311988 4.943822 10.918214 2.418290 9.023497 30 C 10.180784 5.202235 12.082003 2.792498 10.010109 31 C 11.436023 6.605465 13.346909 4.219195 11.123381 32 H 4.767362 4.221348 4.829375 5.677517 5.908337 33 H 3.238353 3.780915 6.088336 4.661803 3.880024 34 H 2.642350 4.406184 5.187506 5.937293 4.126708 35 H 6.316048 4.846368 5.701780 4.825974 6.494115 36 H 5.972490 5.788612 4.296800 6.344104 6.424782 37 H 6.863832 4.692770 5.909633 5.329508 7.510076 38 H 3.744430 5.590366 5.040452 5.599365 3.221509 39 H 4.668122 7.182933 3.363000 7.318874 4.213455 40 H 4.589901 8.502854 2.156405 9.959578 5.817658 41 H 5.635217 9.353974 2.137014 9.740756 5.274181 42 H 1.077115 6.822260 4.895843 8.238271 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440959 44 H 3.128000 8.504355 5.727431 8.732407 1.077059 45 H 9.000688 2.719388 11.276751 2.156606 9.518101 46 H 7.564543 4.027200 8.791921 2.139454 7.352989 47 H 10.826328 5.055558 13.115506 3.397028 10.980772 48 H 9.685637 5.882183 11.069387 3.398071 9.184746 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702813 5.015533 6.812528 6.246743 7.051519 34 H 6.926097 6.455769 8.163716 7.767768 8.539688 35 H 6.178049 4.575503 7.103522 5.757164 6.927186 36 H 7.653889 6.268778 8.694732 7.498256 8.630449 37 H 6.517027 5.459009 7.590406 6.699610 7.673552 38 H 6.893142 5.304436 7.759139 6.382776 7.540188 39 H 8.694826 6.926244 9.576349 7.996891 9.269818 40 H 11.122578 10.212845 12.353138 11.537435 12.547666 41 H 11.112820 9.388632 12.037281 10.458578 11.743548 42 H 9.189112 8.637147 10.351251 9.863203 10.662454 43 H 2.908363 4.307739 4.241353 5.305495 5.281464 44 H 9.823997 8.502001 10.603455 9.386374 10.405903 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369767 3.318823 0.000000 34 H 9.909666 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686478 0.000000 36 H 9.899624 2.502526 4.719790 4.512961 1.770743 37 H 8.970882 2.478217 4.894755 4.821677 1.768294 38 H 8.713018 4.021778 2.544817 3.482209 3.454301 39 H 10.416303 4.278375 4.487959 4.651813 3.448700 40 H 13.900922 4.516141 6.118427 4.701626 6.456236 41 H 12.881505 5.765942 6.551648 6.204196 5.486983 42 H 11.963677 4.685914 3.630385 2.540571 6.708075 43 H 6.614387 5.154723 4.596213 5.166082 5.904501 44 H 11.431911 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834557 5.859114 6.894157 6.664353 46 H 4.584628 5.546043 4.577647 5.998624 3.685709 47 H 2.667699 8.937592 7.673735 8.976675 8.131010 48 H 2.667345 8.015177 6.766172 8.330193 5.952837 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061484 4.608899 2.381229 0.000000 40 H 4.977969 6.181907 5.966549 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206976 6.988947 4.556932 5.337558 4.233708 43 H 6.830316 5.665805 6.565447 8.234394 9.341074 44 H 7.102098 8.264602 3.738403 4.569283 6.585296 45 H 7.989419 6.769476 7.382020 9.192546 11.158756 46 H 5.410826 4.803367 4.449093 5.924478 9.460455 47 H 9.689983 8.521358 8.766912 10.624880 13.251709 48 H 7.718176 7.075867 6.508139 7.981047 11.877265 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392852 7.468756 0.000000 44 H 5.468503 4.156261 9.291865 0.000000 45 H 11.550438 9.158518 2.244470 10.208042 0.000000 46 H 8.378244 8.119872 4.776449 7.796184 4.282053 47 H 13.082079 11.137503 4.688967 11.499848 2.448324 48 H 10.402027 10.321891 6.323702 9.439589 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900693 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189855482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791692236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000664 -0.000003212 -0.000002125 2 9 0.000000395 -0.000003346 -0.000000836 3 9 0.000000087 -0.000000004 -0.000000548 4 8 -0.000000243 0.000001415 0.000000638 5 7 -0.000000628 -0.000001659 0.000002966 6 7 0.000000126 0.000000108 -0.000001443 7 7 -0.000000806 -0.000000215 0.000004008 8 7 -0.000001002 -0.000002150 0.000005200 9 7 -0.000000321 0.000004862 0.000000327 10 6 -0.000000020 -0.000000318 0.000000051 11 6 0.000000497 -0.000000627 -0.000001814 12 6 -0.000000148 -0.000001822 0.000001329 13 6 0.000000016 -0.000000223 -0.000000136 14 6 0.000000601 0.000001034 -0.000003071 15 6 0.000000388 -0.000001072 -0.000001687 16 6 0.000000276 -0.000001714 -0.000000604 17 6 -0.000000065 0.000001400 0.000000229 18 6 0.000000432 -0.000000645 -0.000001302 19 6 0.000000278 -0.000001713 -0.000000676 20 6 -0.000000114 0.000001504 -0.000000014 21 6 -0.000000528 -0.000002973 0.000003607 22 6 0.000000476 -0.000002512 -0.000001561 23 6 0.000000104 -0.000000072 -0.000000357 24 6 0.000000200 0.000000506 -0.000001012 25 6 -0.000001060 -0.000000582 0.000005071 26 6 0.000000335 -0.000000202 -0.000000999 27 6 0.000000009 0.000002393 -0.000000670 28 6 0.000000128 0.000000946 -0.000000946 29 6 0.000000054 0.000003501 -0.000000095 30 6 0.000000018 0.000002791 -0.000000358 31 6 -0.000000731 0.000003763 0.000000306 32 1 0.000000662 -0.000001808 -0.000002400 33 1 -0.000000271 -0.000001635 0.000001652 34 1 0.000000045 -0.000003152 0.000000778 35 1 0.000000407 0.000002187 -0.000002588 36 1 0.000000613 0.000001327 -0.000003188 37 1 0.000000911 0.000000728 -0.000004431 38 1 -0.000000505 0.000001417 0.000001887 39 1 -0.000000285 0.000002604 0.000000461 40 1 0.000000414 -0.000002927 -0.000001017 41 1 -0.000000238 0.000002757 0.000000231 42 1 -0.000000395 -0.000004184 0.000003062 43 1 0.000000624 -0.000003404 -0.000001668 44 1 -0.000001389 0.000000451 0.000006205 45 1 0.000000389 -0.000001637 -0.000001325 46 1 -0.000000108 0.000002892 -0.000000545 47 1 0.000000089 0.000000334 -0.000000715 48 1 -0.000000385 0.000004887 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000422 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00100 0.00247 0.00337 0.00378 0.00627 Eigenvalues --- 0.00839 0.01003 0.01294 0.01447 0.01611 Eigenvalues --- 0.01762 0.01870 0.01936 0.02119 0.02122 Eigenvalues --- 0.02180 0.02189 0.02210 0.02229 0.02232 Eigenvalues --- 0.02236 0.02243 0.02256 0.02279 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02502 Eigenvalues --- 0.02541 0.02598 0.02761 0.03286 0.04040 Eigenvalues --- 0.04912 0.04977 0.05206 0.05494 0.05643 Eigenvalues --- 0.05674 0.05754 0.06003 0.06495 0.06541 Eigenvalues --- 0.07590 0.08292 0.08673 0.09338 0.12662 Eigenvalues --- 0.14786 0.15354 0.15592 0.15982 0.15991 Eigenvalues --- 0.15997 0.16002 0.16003 0.16004 0.16015 Eigenvalues --- 0.16027 0.16062 0.16083 0.16540 0.17288 Eigenvalues --- 0.18077 0.19805 0.20274 0.21906 0.22174 Eigenvalues --- 0.22677 0.22869 0.23102 0.23979 0.24111 Eigenvalues --- 0.24344 0.24514 0.24758 0.24970 0.25077 Eigenvalues --- 0.25263 0.25898 0.26863 0.27090 0.27716 Eigenvalues --- 0.28634 0.29495 0.29724 0.30425 0.31857 Eigenvalues --- 0.32996 0.33419 0.34456 0.34905 0.34982 Eigenvalues --- 0.35017 0.35053 0.35292 0.35493 0.35875 Eigenvalues --- 0.35932 0.35952 0.35981 0.36025 0.36064 Eigenvalues --- 0.36148 0.36344 0.36505 0.36549 0.36909 Eigenvalues --- 0.37804 0.41814 0.42694 0.42806 0.43036 Eigenvalues --- 0.43591 0.44931 0.45400 0.46345 0.46810 Eigenvalues --- 0.47083 0.47420 0.47943 0.48234 0.48419 Eigenvalues --- 0.48700 0.49844 0.50106 0.51688 0.52490 Eigenvalues --- 0.53515 0.53745 0.56011 0.57478 0.61589 Eigenvalues --- 0.65863 0.66922 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.48277895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11717 0.88283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 0.00000 2.93568 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.328420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564539 2.599838 2 9 0 -3.557524 -0.954979 1.730053 3 9 0 -6.923276 -0.957164 -1.512517 4 8 0 -0.782782 0.322852 -1.210370 5 7 0 -2.190319 1.985949 0.815422 6 7 0 1.565144 -1.041405 0.233788 7 7 0 -1.982463 2.729220 -0.292454 8 7 0 -3.806104 3.454686 0.810846 9 7 0 8.666813 0.761319 -1.745560 10 6 0 -1.503949 -0.181635 -0.113378 11 6 0 -0.863042 -1.543060 0.272752 12 6 0 -1.380807 0.813993 1.059576 13 6 0 -2.968589 -0.394116 -0.487055 14 6 0 -0.774470 -2.470782 -0.935642 15 6 0 0.493392 -1.361054 0.887090 16 6 0 -3.929601 -0.772999 0.443067 17 6 0 -3.407208 -0.213499 -1.795957 18 6 0 2.658292 -0.932635 1.062047 19 6 0 -5.260552 -0.968910 0.133974 20 6 0 -4.733962 -0.399590 -2.159413 21 6 0 -3.286120 2.421684 1.449408 22 6 0 2.398954 -1.179831 2.382893 23 6 0 -5.637166 -0.774500 -1.182773 24 6 0 3.955675 -0.572923 0.480645 25 6 0 -2.976485 3.597025 -0.247296 26 6 0 5.120960 -0.529005 1.253721 27 6 0 4.036787 -0.265092 -0.881366 28 6 0 6.332989 -0.185516 0.687573 29 6 0 5.244122 0.079019 -1.459201 30 6 0 6.400932 0.120990 -0.675750 31 6 0 7.650921 0.474415 -1.265736 32 1 0 -1.516421 -1.984725 1.025777 33 1 0 -0.338455 1.115720 1.145007 34 1 0 -1.705071 0.377079 1.998849 35 1 0 -0.101381 -2.047742 -1.676952 36 1 0 -1.756108 -2.607112 -1.386238 37 1 0 -0.393845 -3.444471 -0.632693 38 1 0 -1.026629 1.259013 -1.300801 39 1 0 -2.679434 0.074254 -2.539683 40 1 0 -5.971771 -1.258473 0.891810 41 1 0 -5.066948 -0.258601 -3.176646 42 1 0 -3.653586 1.968063 2.354601 43 1 0 3.073660 -1.158531 3.221166 44 1 0 -3.098468 4.356345 -1.001358 45 1 0 5.086118 -0.769444 2.306686 46 1 0 3.136962 -0.299146 -1.476909 47 1 0 7.227879 -0.155253 1.291836 48 1 0 5.297900 0.315924 -2.511891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941236 3.369696 6.040041 2.975044 0.000000 6 N 2.557699 5.337416 8.666601 3.075638 4.858671 7 N 5.852324 4.488282 6.284077 2.841198 1.350203 8 N 7.008606 4.511306 5.880409 4.799393 2.183568 9 N 9.328523 12.824195 15.686248 9.474890 11.222107 10 C 3.786700 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543421 2.883902 6.361731 2.398230 1.445131 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954068 4.141132 6.358588 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977163 4.290673 16 C 5.210123 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251648 9.921464 4.310583 5.664627 19 C 6.520856 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583728 21 C 5.785895 3.399157 5.780875 4.212625 1.338873 22 C 1.710329 5.996365 10.105829 5.029219 5.791421 23 C 7.462253 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625952 11.066703 5.110276 6.665820 25 C 6.972055 4.996824 6.157807 4.057099 2.083985 26 C 4.692450 8.701978 12.365235 6.453804 7.744153 27 C 4.963109 8.060336 11.000014 4.866433 6.835432 28 C 6.063482 9.975023 13.459733 7.382062 8.796499 29 C 6.277299 9.418570 12.211556 6.036966 8.005075 30 C 6.748449 10.301283 13.393921 7.206408 8.916909 31 C 8.171240 11.689617 14.646417 8.435247 10.171822 32 H 2.788485 2.392171 6.060768 3.295981 4.032945 33 H 3.236934 3.872012 7.397240 2.524652 2.072517 34 H 3.184640 2.297435 6.429585 3.339557 2.055341 35 H 4.386747 4.974608 6.910474 2.510323 5.181337 36 H 4.820735 3.960544 5.425671 3.092407 5.111953 37 H 3.909488 4.667869 7.042319 3.831150 5.900324 38 H 5.131462 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329412 3.892370 40 H 6.938877 2.573587 2.603255 5.817675 4.983120 41 H 8.298855 5.180636 2.589067 4.749569 5.408291 42 H 5.648130 2.990562 5.848284 4.863872 2.123803 43 H 2.442527 6.799812 11.062867 6.058478 6.586717 44 H 7.925296 5.990117 6.566873 4.655658 3.121571 45 H 4.421451 8.664841 12.603456 6.928693 7.922285 46 H 4.892316 7.451903 10.081798 3.977729 6.233488 47 H 6.760435 10.823886 14.448621 8.405969 9.670273 48 H 7.097883 9.900899 12.327881 6.218416 8.362621 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589554 10.926629 13.013958 0.000000 10 C 3.206098 2.955354 4.401925 10.343964 0.000000 11 C 2.479771 4.452521 5.824829 10.010090 1.553492 12 C 3.578136 2.420345 3.594050 10.431982 1.543457 13 C 4.636091 3.281088 4.147199 11.760164 1.526418 14 C 2.980684 5.377077 6.881293 10.012007 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505276 4.074050 4.245449 12.876874 2.557954 17 C 5.434113 3.598613 4.517757 12.113415 2.540567 18 C 1.375797 6.064690 7.816656 6.845032 4.389747 19 C 6.826812 4.960230 4.705505 14.159727 3.846174 20 C 6.768905 4.565713 4.953666 13.457331 3.829719 21 C 6.083213 2.197313 1.321075 12.483479 3.520753 22 C 2.309340 6.452517 7.902710 7.752306 4.739243 23 C 7.345145 5.140582 5.021287 14.397198 4.310287 24 C 2.448479 6.838370 8.750765 5.378756 5.505767 25 C 6.509445 1.320305 1.352107 12.076937 4.057655 26 C 3.734521 7.966511 9.785623 4.820134 6.773408 27 C 2.820505 6.748636 8.843714 4.820528 5.594330 28 C 4.865266 8.865827 10.773462 3.501909 7.877763 29 C 4.201957 7.785139 9.922442 3.501764 6.885902 30 C 5.056012 8.788121 10.840068 2.586259 7.930636 31 C 6.448485 9.941504 12.019053 1.159561 9.250404 32 H 3.318606 4.916931 5.905594 10.905014 2.132831 33 H 3.017813 2.715224 4.196072 9.464451 2.150591 34 H 3.977668 3.295388 3.911184 11.033776 2.194109 35 H 2.727810 5.317392 7.084548 9.207430 2.809682 36 H 4.013308 5.451976 6.765727 10.959595 2.750763 37 H 3.219186 6.383881 7.831072 10.051004 3.485416 38 H 3.790009 2.022842 4.123775 9.716395 1.926986 39 H 5.191655 3.547485 4.891090 11.394737 2.708173 40 H 7.568699 5.763571 5.187537 15.010777 4.704404 41 H 7.498566 5.172977 5.592703 13.845738 4.699414 42 H 6.386697 3.221632 2.148601 13.040697 3.915745 43 H 3.348696 7.281793 8.626852 7.722535 5.747000 44 H 7.239515 2.096557 2.144254 12.324768 4.891244 45 H 4.094890 8.304277 9.957531 5.620081 7.044942 46 H 2.438861 6.064853 8.217740 5.637022 4.838500 47 H 5.828490 9.780621 11.619458 3.483735 8.844215 48 H 4.828515 7.984583 10.187016 3.483564 7.229494 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054166 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839030 4.483952 17 C 3.538371 3.649124 1.392204 3.573063 4.871376 18 C 3.659973 4.400573 5.861017 4.259168 2.213808 19 C 4.437004 4.368970 2.443187 4.850220 5.816256 20 C 4.712427 4.803990 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432119 5.994420 5.376804 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155992 6.497085 24 C 4.919799 5.544073 6.993844 5.289802 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641861 8.275827 6.581786 4.716049 27 C 5.193604 5.855084 7.017651 5.293034 4.109042 28 C 7.334703 7.787173 9.377773 7.640238 5.960084 29 C 6.551966 7.125596 8.283571 6.557366 5.490750 30 C 7.512259 8.002941 9.385567 7.633558 6.287921 31 C 8.883958 9.332443 10.683384 8.931425 7.696352 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169197 2.625433 34 H 2.715761 1.085484 2.893257 4.193753 3.015021 35 H 2.153178 4.161134 3.517274 1.086992 2.720222 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756101 3.736587 39 H 3.718169 3.897218 2.125150 3.560764 4.885664 40 H 5.153963 5.039862 3.415769 5.641029 6.465978 41 H 5.587576 5.716963 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758207 6.230437 5.516705 43 H 4.933419 5.329690 7.130498 5.814564 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334656 6.773749 8.533708 6.910407 4.843386 46 H 4.539677 5.299347 6.186000 4.506470 3.701974 47 H 8.272094 8.666191 10.353235 8.623277 6.853546 48 H 7.011937 7.590031 8.540431 6.864690 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743563 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182253 6.836487 4.138221 4.804104 22 C 6.631670 7.218595 1.368574 7.985623 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715190 1.466500 9.231242 9.083487 25 C 4.525720 4.135694 7.347307 5.119579 4.766324 26 C 9.090069 9.062546 2.502876 10.450988 10.430039 27 C 8.091689 7.500147 2.474412 9.379062 8.864397 28 C 10.282299 10.051873 3.768529 11.633159 11.429285 29 C 9.407537 8.662822 3.750554 10.676355 10.014066 30 C 10.429327 9.877569 4.258804 11.740262 11.245359 31 C 11.772193 11.092186 5.685482 13.067078 12.447805 32 H 2.762475 3.830731 4.305397 3.980667 4.796943 33 H 4.117804 4.453464 3.630859 5.440121 5.704019 34 H 2.948164 4.200786 4.651009 4.234488 5.202743 35 H 4.557928 3.782473 4.044920 5.573184 4.940645 36 H 3.381479 2.936560 5.318355 4.156427 3.786630 37 H 4.560218 4.568668 4.300815 5.513712 5.517136 38 H 3.949354 2.842645 4.895408 4.994830 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353143 4.695428 7.065731 4.017379 5.210500 43 H 7.544013 8.250228 2.210283 8.889646 9.512391 44 H 5.393267 4.648676 8.085249 5.858492 5.160896 45 H 9.206317 9.448669 2.733147 10.574216 10.794294 46 H 7.338062 6.552503 2.660213 8.576816 7.901098 47 H 11.206756 11.074427 4.640932 12.568357 12.452166 48 H 9.750092 8.750529 4.615134 10.960489 10.063520 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761447 8.800994 0.000000 24 C 7.896187 2.531850 9.738079 0.000000 25 C 2.087129 7.657127 5.202362 8.122389 0.000000 26 C 8.912007 3.017933 11.033316 1.399095 9.211178 27 C 8.141023 3.764921 9.692044 1.398718 8.031437 28 C 9.995257 4.397658 12.129704 2.417546 10.091973 29 C 9.311988 4.943821 10.918211 2.418290 9.023495 30 C 10.180789 5.202235 12.082002 2.792498 10.010112 31 C 11.436028 6.605465 13.346907 4.219195 11.123384 32 H 4.767362 4.221349 4.829376 5.677516 5.908337 33 H 3.238354 3.780915 6.088336 4.661807 3.880024 34 H 2.642350 4.406187 5.187506 5.937297 4.126708 35 H 6.316047 4.846368 5.701778 4.825973 6.494115 36 H 5.972488 5.788612 4.296799 6.344103 6.424782 37 H 6.863831 4.692770 5.909632 5.329506 7.510075 38 H 3.744430 5.590365 5.040452 5.599365 3.221508 39 H 4.668120 7.182932 3.363000 7.318872 4.213454 40 H 4.589901 8.502856 2.156405 9.959579 5.817659 41 H 5.635215 9.353974 2.137014 9.740755 5.274181 42 H 1.077115 6.822264 4.895840 8.238275 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440959 44 H 3.128000 8.504355 5.727432 8.732408 1.077059 45 H 9.000700 2.719388 11.276753 2.156606 9.518111 46 H 7.564538 4.027199 8.791917 2.139454 7.352982 47 H 10.826339 5.055559 13.115507 3.397028 10.980782 48 H 9.685635 5.882183 11.069383 3.398071 9.184741 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367419 33 H 5.702820 5.015533 6.812535 6.246745 7.051523 34 H 6.926103 6.455769 8.163723 7.767769 8.539692 35 H 6.178047 4.575504 7.103520 5.757164 6.927184 36 H 7.653887 6.268779 8.694729 7.498256 8.630448 37 H 6.517022 5.459010 7.590401 6.699610 7.673549 38 H 6.893145 5.304432 7.759141 6.382773 7.540188 39 H 8.694826 6.926240 9.576348 7.996887 9.269815 40 H 11.122580 10.212844 12.353140 11.537434 12.547666 41 H 11.112819 9.388629 12.037280 10.458574 11.743545 42 H 9.189121 8.637147 10.351260 9.863204 10.662459 43 H 2.908364 4.307739 4.241353 5.305495 5.281464 44 H 9.824003 8.501997 10.603461 9.386371 10.405905 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369771 3.318822 0.000000 34 H 9.909671 2.561362 1.772647 0.000000 35 H 8.162632 3.051402 4.245838 4.686479 0.000000 36 H 9.899622 2.502525 4.719790 4.512960 1.770743 37 H 8.970879 2.478217 4.894755 4.821677 1.768294 38 H 8.713018 4.021778 2.544817 3.482209 3.454301 39 H 10.416300 4.278376 4.487959 4.651812 3.448699 40 H 13.900922 4.516141 6.118427 4.701626 6.456233 41 H 12.881501 5.765944 6.551648 6.204196 5.486981 42 H 11.963682 4.685913 3.630386 2.540571 6.708074 43 H 6.614387 5.154723 4.596213 5.166084 5.904501 44 H 11.431913 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834556 5.859124 6.894166 6.664350 46 H 4.584628 5.546043 4.577643 5.998622 3.685712 47 H 2.667699 8.937591 7.673743 8.976683 8.131007 48 H 2.667345 8.015177 6.766171 8.330193 5.952838 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935272 4.792655 0.000000 39 H 3.061485 4.608899 2.381228 0.000000 40 H 4.977966 6.181905 5.966549 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206974 6.988946 4.556931 5.337556 4.233707 43 H 6.830316 5.665804 6.565445 8.234393 9.341076 44 H 7.102099 8.264602 3.738403 4.569282 6.585297 45 H 7.989416 6.769469 7.382023 9.192547 11.158760 46 H 5.410828 4.803370 4.449086 5.924473 9.460452 47 H 9.689980 8.521352 8.766916 10.624879 13.251712 48 H 7.718177 7.075868 6.508135 7.981042 11.877263 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392852 7.468759 0.000000 44 H 5.468503 4.156261 9.291864 0.000000 45 H 11.550439 9.158530 2.244471 10.208052 0.000000 46 H 8.378239 8.119868 4.776448 7.796175 4.282053 47 H 13.082079 11.137514 4.688967 11.499857 2.448324 48 H 10.402021 10.321890 6.323702 9.439582 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900692 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189621722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791458467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000657 -0.000003253 -0.000002031 2 9 0.000000401 -0.000003340 -0.000000827 3 9 0.000000110 0.000000003 -0.000000529 4 8 -0.000000225 0.000001394 0.000000620 5 7 -0.000000561 -0.000001729 0.000002989 6 7 0.000000311 0.000000160 -0.000001400 7 7 -0.000000826 -0.000000211 0.000003930 8 7 -0.000000932 -0.000002166 0.000005116 9 7 -0.000000444 0.000004832 0.000000393 10 6 0.000000006 -0.000000301 0.000000029 11 6 0.000000431 -0.000000618 -0.000001845 12 6 -0.000000169 -0.000001816 0.000001331 13 6 0.000000039 -0.000000217 -0.000000127 14 6 0.000000602 0.000001009 -0.000003083 15 6 0.000000441 -0.000001065 -0.000001703 16 6 0.000000226 -0.000001738 -0.000000552 17 6 -0.000000108 0.000001395 0.000000162 18 6 0.000000349 -0.000000646 -0.000001341 19 6 0.000000277 -0.000001701 -0.000000686 20 6 -0.000000115 0.000001496 0.000000009 21 6 -0.000000584 -0.000002892 0.000003626 22 6 0.000000523 -0.000002494 -0.000001670 23 6 0.000000097 -0.000000064 -0.000000390 24 6 0.000000187 0.000000497 -0.000000983 25 6 -0.000001137 -0.000000540 0.000005167 26 6 0.000000195 -0.000000204 -0.000001031 27 6 -0.000000049 0.000002333 -0.000000557 28 6 0.000000073 0.000000886 -0.000000582 29 6 -0.000000270 0.000003457 -0.000000275 30 6 -0.000000167 0.000002740 -0.000000261 31 6 -0.000000100 0.000003941 0.000000001 32 1 0.000000645 -0.000001812 -0.000002383 33 1 -0.000000247 -0.000001631 0.000001648 34 1 0.000000040 -0.000003168 0.000000794 35 1 0.000000421 0.000002201 -0.000002593 36 1 0.000000605 0.000001332 -0.000003186 37 1 0.000000913 0.000000727 -0.000004424 38 1 -0.000000513 0.000001420 0.000001900 39 1 -0.000000278 0.000002597 0.000000464 40 1 0.000000414 -0.000002921 -0.000001014 41 1 -0.000000233 0.000002755 0.000000238 42 1 -0.000000387 -0.000004196 0.000003081 43 1 0.000000597 -0.000003408 -0.000001686 44 1 -0.000001377 0.000000427 0.000006213 45 1 0.000000407 -0.000001603 -0.000001356 46 1 -0.000000061 0.000002873 -0.000000546 47 1 0.000000151 0.000000373 -0.000000716 48 1 -0.000000335 0.000004886 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000019 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -2.27D-12 DEPred=-4.33D-12 R= 5.25D-01 Trust test= 5.25D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00098 0.00249 0.00341 0.00380 0.00626 Eigenvalues --- 0.00836 0.01002 0.01305 0.01429 0.01611 Eigenvalues --- 0.01752 0.01870 0.01945 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02209 0.02227 0.02233 Eigenvalues --- 0.02238 0.02244 0.02256 0.02276 0.02285 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02504 Eigenvalues --- 0.02541 0.02592 0.02760 0.03290 0.04055 Eigenvalues --- 0.04926 0.04986 0.05205 0.05481 0.05644 Eigenvalues --- 0.05674 0.05756 0.05997 0.06490 0.06552 Eigenvalues --- 0.07588 0.08303 0.08661 0.09353 0.12643 Eigenvalues --- 0.14785 0.15400 0.15590 0.15984 0.15994 Eigenvalues --- 0.15997 0.16001 0.16003 0.16005 0.16011 Eigenvalues --- 0.16024 0.16056 0.16083 0.16523 0.17296 Eigenvalues --- 0.18127 0.19842 0.20464 0.21966 0.22185 Eigenvalues --- 0.22760 0.22872 0.23114 0.24027 0.24093 Eigenvalues --- 0.24335 0.24592 0.24758 0.24973 0.25078 Eigenvalues --- 0.25275 0.25896 0.26884 0.27070 0.27784 Eigenvalues --- 0.28617 0.29510 0.29761 0.30589 0.31940 Eigenvalues --- 0.33027 0.33447 0.34477 0.34919 0.34984 Eigenvalues --- 0.35019 0.35049 0.35303 0.35495 0.35878 Eigenvalues --- 0.35934 0.35952 0.35986 0.36020 0.36067 Eigenvalues --- 0.36149 0.36333 0.36500 0.36554 0.36906 Eigenvalues --- 0.37830 0.41700 0.42549 0.42816 0.43055 Eigenvalues --- 0.43604 0.44979 0.45569 0.46434 0.46850 Eigenvalues --- 0.47091 0.47432 0.47946 0.48225 0.48422 Eigenvalues --- 0.48660 0.49794 0.50116 0.51684 0.52522 Eigenvalues --- 0.53504 0.53754 0.56032 0.57492 0.61743 Eigenvalues --- 0.65876 0.66987 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.65878852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.82019187D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 -0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 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0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00001 0.00001 1.97090 D14 -2.23654 0.00000 0.00000 0.00001 0.00001 -2.23654 D15 -0.16938 0.00000 0.00000 0.00001 0.00001 -0.16938 D16 -0.02085 -0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00000 -0.00000 -3.01606 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 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1.26332 D48 -3.03997 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10133 0.00000 0.00000 0.00000 0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00000 0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 0.00000 0.00000 0.00000 0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 -0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84486 0.00000 0.00000 0.00001 0.00001 1.84487 D64 -1.29068 0.00000 0.00000 0.00001 0.00001 -1.29066 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87273 0.00000 0.00000 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0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D87 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06976 -0.00000 0.00000 0.00001 0.00001 -3.06975 D90 0.07154 0.00000 0.00000 0.00002 0.00002 0.07155 D91 0.07385 0.00000 0.00000 0.00002 0.00002 0.07387 D92 -3.06804 0.00000 0.00000 0.00002 0.00002 -3.06802 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D103 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 0.00000 0.00000 -0.00000 -0.00000 -0.00413 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.876780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564563 2.599836 2 9 0 -3.557519 -0.954960 1.730059 3 9 0 -6.923283 -0.957156 -1.512499 4 8 0 -0.782783 0.322835 -1.210382 5 7 0 -2.190304 1.985950 0.815408 6 7 0 1.565140 -1.041409 0.233789 7 7 0 -1.982452 2.729212 -0.292476 8 7 0 -3.806078 3.454698 0.810837 9 7 0 8.666801 0.761360 -1.745547 10 6 0 -1.503948 -0.181642 -0.113385 11 6 0 -0.863045 -1.543069 0.272751 12 6 0 -1.380796 0.813991 1.059563 13 6 0 -2.968590 -0.394119 -0.487055 14 6 0 -0.774475 -2.470795 -0.935640 15 6 0 0.493388 -1.361065 0.887090 16 6 0 -3.929600 -0.772990 0.443073 17 6 0 -3.407212 -0.213512 -1.795957 18 6 0 2.658289 -0.932645 1.062048 19 6 0 -5.260554 -0.968896 0.133986 20 6 0 -4.733968 -0.399599 -2.159408 21 6 0 -3.286096 2.421696 1.449401 22 6 0 2.398952 -1.179851 2.382892 23 6 0 -5.637171 -0.774496 -1.182761 24 6 0 3.955670 -0.572924 0.480648 25 6 0 -2.976469 3.597024 -0.247314 26 6 0 5.120959 -0.529027 1.253720 27 6 0 4.036776 -0.265062 -0.881356 28 6 0 6.332986 -0.185528 0.687575 29 6 0 5.244110 0.079059 -1.459189 30 6 0 6.400923 0.121010 -0.675741 31 6 0 7.650910 0.474447 -1.265725 32 1 0 -1.516427 -1.984729 1.025777 33 1 0 -0.338442 1.115713 1.144988 34 1 0 -1.705057 0.377083 1.998840 35 1 0 -0.101383 -2.047761 -1.676950 36 1 0 -1.756113 -2.607122 -1.386237 37 1 0 -0.393856 -3.444485 -0.632687 38 1 0 -1.026627 1.258996 -1.300819 39 1 0 -2.679439 0.074231 -2.539688 40 1 0 -5.971771 -1.258448 0.891827 41 1 0 -5.066957 -0.258618 -3.176640 42 1 0 -3.653556 1.968084 2.354600 43 1 0 3.073658 -1.158556 3.221165 44 1 0 -3.098454 4.356339 -1.001381 45 1 0 5.086120 -0.769492 2.306679 46 1 0 3.136948 -0.299100 -1.476896 47 1 0 7.227878 -0.155282 1.291834 48 1 0 5.297883 0.315989 -2.511873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941247 3.369691 6.040042 2.975045 0.000000 6 N 2.557699 5.337410 8.666600 3.075636 4.858657 7 N 5.852339 4.488274 6.284073 2.841198 1.350203 8 N 7.008615 4.511301 5.880418 4.799397 2.183568 9 N 9.328522 12.824180 15.686247 9.474879 11.222069 10 C 3.786707 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543433 2.883900 6.361732 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141140 6.358593 2.807120 4.993327 15 C 1.743285 4.157568 7.805651 2.977167 4.290670 16 C 5.210122 1.351995 3.580547 3.719840 3.282610 17 C 6.196996 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251640 9.921462 4.310585 5.664616 19 C 6.520853 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583732 21 C 5.785902 3.399154 5.780885 4.212628 1.338873 22 C 1.710329 5.996359 10.105827 5.029227 5.791422 23 C 7.462251 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625942 11.066702 5.110274 6.665800 25 C 6.972068 4.996817 6.157807 4.057101 2.083985 26 C 4.692450 8.701971 12.365235 6.453808 7.744145 27 C 4.963109 8.060321 11.000011 4.866419 6.835393 28 C 6.063483 9.975014 13.459733 7.382062 8.796484 29 C 6.277298 9.418555 12.211553 6.036950 8.005031 30 C 6.748448 10.301270 13.393919 7.206400 8.916877 31 C 8.171240 11.689603 14.646416 8.435237 10.171787 32 H 2.788483 2.392174 6.060763 3.295981 4.032946 33 H 3.236951 3.872010 7.397240 2.524651 2.072517 34 H 3.184646 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974615 6.910484 2.510322 5.181337 36 H 4.820731 3.960557 5.425678 3.092402 5.111954 37 H 3.909479 4.667876 7.042322 3.831149 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329413 3.892376 40 H 6.938873 2.573587 2.603255 5.817675 4.983117 41 H 8.298855 5.180637 2.589067 4.749569 5.408296 42 H 5.648133 2.990563 5.848299 4.863875 2.123803 43 H 2.442527 6.799806 11.062864 6.058487 6.586720 44 H 7.925310 5.990109 6.566871 4.655660 3.121571 45 H 4.421451 8.664837 12.603457 6.928703 7.922291 46 H 4.892315 7.451886 10.081794 3.977704 6.233436 47 H 6.760436 10.823878 14.448622 8.405973 9.670265 48 H 7.097882 9.900882 12.327877 6.218394 8.362566 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589554 10.926594 13.013911 0.000000 10 C 3.206092 2.955353 4.401927 10.343951 0.000000 11 C 2.479772 4.452520 5.824831 10.010089 1.553492 12 C 3.578122 2.420345 3.594050 10.431952 1.543457 13 C 4.636088 3.281085 4.147204 11.760155 1.526418 14 C 2.980689 5.377075 6.881298 10.012016 2.539380 15 C 1.295235 4.924584 6.456222 8.845345 2.526131 16 C 5.505272 4.074044 4.245451 12.876863 2.557954 17 C 5.434112 3.598613 4.517769 12.113410 2.540567 18 C 1.375797 6.064685 7.816644 6.845032 4.389745 19 C 6.826809 4.960224 4.705508 14.159719 3.846174 20 C 6.768905 4.565712 4.953680 13.457329 3.829719 21 C 6.083198 2.197313 1.321075 12.483435 3.520756 22 C 2.309340 6.452524 7.902709 7.752305 4.739245 23 C 7.345144 5.140578 5.021296 14.397194 4.310287 24 C 2.448479 6.838356 8.750743 5.378756 5.505761 25 C 6.509434 1.320305 1.352107 12.076896 4.057656 26 C 3.734520 7.966511 9.785612 4.820135 6.773407 27 C 2.820505 6.748598 8.843670 4.820528 5.594315 28 C 4.865265 8.865818 10.773443 3.501910 7.877759 29 C 4.201956 7.785096 9.922392 3.501764 6.885886 30 C 5.056012 8.788093 10.840031 2.586259 7.930625 31 C 6.448484 9.941471 12.019010 1.159561 9.250392 32 H 3.318607 4.916930 5.905596 10.905015 2.132830 33 H 3.017795 2.715226 4.196071 9.464415 2.150590 34 H 3.977652 3.295388 3.911183 11.033746 2.194109 35 H 2.727813 5.317392 7.084554 9.207438 2.809683 36 H 4.013311 5.451972 6.765734 10.959604 2.750762 37 H 3.219196 6.383879 7.831076 10.051024 3.485416 38 H 3.790006 2.022842 4.123778 9.716377 1.926985 39 H 5.191655 3.547489 4.891104 11.394734 2.708173 40 H 7.568696 5.763564 5.187537 15.010768 4.704404 41 H 7.498567 5.172978 5.592719 13.845739 4.699414 42 H 6.386680 3.221632 2.148601 13.040651 3.915749 43 H 3.348696 7.281803 8.626851 7.722535 5.747004 44 H 7.239506 2.096557 2.144254 12.324726 4.891244 45 H 4.094889 8.304291 9.957536 5.620081 7.044947 46 H 2.438861 6.064799 8.217685 5.637022 4.838478 47 H 5.828489 9.780620 11.619446 3.483735 8.844214 48 H 4.828515 7.984526 10.186953 3.483564 7.229473 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400562 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816254 20 C 4.712426 4.803992 2.431738 4.633038 6.126240 21 C 4.793229 2.523263 3.432126 5.994425 5.376800 22 C 3.901955 4.473600 6.137139 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155997 6.497084 24 C 4.919799 5.544055 6.993840 5.289807 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641853 8.275826 6.581786 4.716048 27 C 5.193603 5.855050 7.017641 5.293047 4.109041 28 C 7.334703 7.787159 9.377771 7.640241 5.960083 29 C 6.551966 7.125560 8.283561 6.557379 5.490750 30 C 7.512259 8.002915 9.385560 7.633567 6.287921 31 C 8.883958 9.332415 10.683376 8.931434 7.696352 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015014 35 H 2.153178 4.161132 3.517279 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217832 2.427935 2.676979 3.756098 3.736591 39 H 3.718166 3.897221 2.125150 3.560760 4.885664 40 H 5.153964 5.039861 3.415769 5.641038 6.465976 41 H 5.587574 5.716965 3.413997 5.323646 6.974721 42 H 4.944618 2.859107 3.758216 6.230444 5.516699 43 H 4.933419 5.329693 7.130499 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334655 6.773753 8.533711 6.910401 4.843385 46 H 4.539677 5.299303 6.185985 4.506490 3.701973 47 H 8.272094 8.666182 10.353234 8.623277 6.853546 48 H 7.011937 7.589988 8.540417 6.864708 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743563 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410691 4.182265 6.836472 4.138226 4.804117 22 C 6.631667 7.218597 1.368574 7.985619 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715189 1.466500 9.231238 9.083487 25 C 4.525717 4.135700 7.347300 5.119576 4.766330 26 C 9.090065 9.062548 2.502876 10.450985 10.430042 27 C 8.091679 7.500141 2.474412 9.379054 8.864393 28 C 10.282294 10.051874 3.768529 11.633155 11.429287 29 C 9.407526 8.662816 3.750553 10.676346 10.014062 30 C 10.429319 9.877566 4.258804 11.740255 11.245358 31 C 11.772184 11.092182 5.685482 13.067070 12.447804 32 H 2.762474 3.830726 4.305397 3.980665 4.796937 33 H 4.117803 4.453465 3.630846 5.440120 5.704021 34 H 2.948164 4.200788 4.650995 4.234489 5.202745 35 H 4.557936 3.782478 4.044920 5.573193 4.940652 36 H 3.381489 2.936558 5.318357 4.156438 3.786630 37 H 4.560223 4.568665 4.300820 5.513718 5.517135 38 H 3.949351 2.842644 4.895410 4.994828 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353151 4.695442 7.065713 4.017390 5.210517 43 H 7.544010 8.250230 2.210283 8.889642 9.512391 44 H 5.393261 4.648680 8.085244 5.858487 5.160899 45 H 9.206316 9.448674 2.733147 10.574215 10.794299 46 H 7.338049 6.552493 2.660212 8.576807 7.901091 47 H 11.206752 11.074430 4.640932 12.568354 12.452169 48 H 9.750079 8.750520 4.615134 10.960479 10.063515 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761457 8.800992 0.000000 24 C 7.896164 2.531850 9.738078 0.000000 25 C 2.087128 7.657132 5.202363 8.122373 0.000000 26 C 8.911993 3.017933 11.033315 1.399095 9.211174 27 C 8.140980 3.764921 9.692039 1.398718 8.031396 28 C 9.995235 4.397659 12.129703 2.417545 10.091960 29 C 9.311941 4.943821 10.918207 2.418290 9.023448 30 C 10.180752 5.202235 12.081999 2.792497 10.010079 31 C 11.435986 6.605465 13.346904 4.219195 11.123346 32 H 4.767365 4.221348 4.829372 5.677517 5.908337 33 H 3.238352 3.780919 6.088336 4.661785 3.880025 34 H 2.642349 4.406181 5.187508 5.937277 4.126707 35 H 6.316052 4.846366 5.701787 4.825977 6.494118 36 H 5.972496 5.788610 4.296805 6.344107 6.424783 37 H 6.863835 4.692767 5.909634 5.329517 7.510076 38 H 3.744433 5.590375 5.040450 5.599361 3.221510 39 H 4.668132 7.182936 3.363000 7.318874 4.213463 40 H 4.589903 8.502850 2.156405 9.959573 5.817653 41 H 5.635229 9.353976 2.137014 9.740757 5.274188 42 H 1.077115 6.822254 4.895855 8.238249 3.143541 43 H 7.510248 1.076282 9.768347 2.937915 8.440967 44 H 3.128000 8.504362 5.727430 8.732394 1.077059 45 H 9.000701 2.719389 11.276755 2.156605 9.518124 46 H 7.564486 4.027198 8.791910 2.139454 7.352926 47 H 10.826324 5.055560 13.115508 3.397028 10.980778 48 H 9.685576 5.882182 11.069377 3.398071 9.184678 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492605 8.367420 33 H 5.702810 5.015491 6.812518 6.246701 7.051491 34 H 6.926091 6.455737 8.163706 7.767735 8.539665 35 H 6.178045 4.575516 7.103520 5.757176 6.927191 36 H 7.653886 6.268789 8.694731 7.498267 8.630454 37 H 6.517024 5.459035 7.590408 6.699636 7.673567 38 H 6.893150 5.304409 7.759141 6.382748 7.540175 39 H 8.694830 6.926235 9.576352 7.996882 9.269814 40 H 11.122576 10.212836 12.353135 11.537426 12.547659 41 H 11.112823 9.388628 12.037284 10.458573 11.743546 42 H 9.189103 8.637104 10.351234 9.863157 10.662420 43 H 2.908365 4.307738 4.241353 5.305494 5.281463 44 H 9.824003 8.501957 10.603452 9.386324 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369737 3.318825 0.000000 34 H 9.909641 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512963 1.770743 37 H 8.970898 2.478217 4.894753 4.821677 1.768294 38 H 8.713002 4.021778 2.544818 3.482210 3.454300 39 H 10.416298 4.278370 4.487961 4.651815 3.448701 40 H 13.900914 4.516140 6.118426 4.701626 6.456244 41 H 12.881503 5.765937 6.551650 6.204199 5.486987 42 H 11.963639 4.685918 3.630383 2.540570 6.708080 43 H 6.614387 5.154723 4.596220 5.166080 5.904498 44 H 11.431876 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834555 5.859130 6.894164 6.664343 46 H 4.584628 5.546045 4.577588 5.998582 3.685733 47 H 2.667699 8.937591 7.673734 8.976671 8.131004 48 H 2.667345 8.015179 6.766118 8.330153 5.952856 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792654 0.000000 39 H 3.061476 4.608894 2.381229 0.000000 40 H 4.977979 6.181913 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206986 6.988951 4.556934 5.337569 4.233715 43 H 6.830314 5.665800 6.565457 8.234398 9.341070 44 H 7.102098 8.264602 3.738404 4.569291 6.585289 45 H 7.989410 6.769461 7.382038 9.192554 11.158757 46 H 5.410844 4.803406 4.449048 5.924463 9.460443 47 H 9.689979 8.521354 8.766921 10.624885 13.251707 48 H 7.718193 7.075903 6.508098 7.981033 11.877253 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392854 7.468750 0.000000 44 H 5.468509 4.156261 9.291874 0.000000 45 H 11.550444 9.158524 2.244473 10.208068 0.000000 46 H 8.378236 8.119818 4.776447 7.796119 4.282053 47 H 13.082084 11.137494 4.688969 11.499856 2.448324 48 H 10.402019 10.321833 6.323700 9.439517 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193821275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795658067 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003242 -0.000001863 2 9 0.000000411 -0.000003369 -0.000000794 3 9 0.000000118 0.000000002 -0.000000536 4 8 -0.000000219 0.000001384 0.000000608 5 7 -0.000000492 -0.000001775 0.000003087 6 7 0.000000520 0.000000166 -0.000001356 7 7 -0.000000857 -0.000000134 0.000003813 8 7 -0.000000863 -0.000002277 0.000004982 9 7 -0.000000357 0.000004850 0.000000358 10 6 -0.000000008 -0.000000243 0.000000002 11 6 0.000000379 -0.000000667 -0.000001927 12 6 -0.000000142 -0.000001855 0.000001319 13 6 0.000000105 -0.000000209 -0.000000141 14 6 0.000000596 0.000001024 -0.000003097 15 6 0.000000512 -0.000001030 -0.000001748 16 6 0.000000213 -0.000001732 -0.000000492 17 6 -0.000000176 0.000001415 0.000000070 18 6 0.000000230 -0.000000662 -0.000001343 19 6 0.000000188 -0.000001724 -0.000000745 20 6 -0.000000106 0.000001500 0.000000047 21 6 -0.000000734 -0.000002808 0.000003579 22 6 0.000000528 -0.000002465 -0.000001784 23 6 0.000000146 -0.000000065 -0.000000377 24 6 0.000000109 0.000000477 -0.000000960 25 6 -0.000001136 -0.000000482 0.000005311 26 6 0.000000243 -0.000000169 -0.000001071 27 6 -0.000000016 0.000002332 -0.000000550 28 6 0.000000082 0.000000941 -0.000000763 29 6 -0.000000106 0.000003457 -0.000000191 30 6 -0.000000063 0.000002768 -0.000000291 31 6 -0.000000447 0.000003832 0.000000147 32 1 0.000000619 -0.000001835 -0.000002337 33 1 -0.000000193 -0.000001636 0.000001640 34 1 0.000000020 -0.000003179 0.000000830 35 1 0.000000423 0.000002213 -0.000002581 36 1 0.000000578 0.000001332 -0.000003194 37 1 0.000000918 0.000000715 -0.000004411 38 1 -0.000000520 0.000001444 0.000001915 39 1 -0.000000266 0.000002613 0.000000472 40 1 0.000000432 -0.000002932 -0.000001009 41 1 -0.000000230 0.000002761 0.000000260 42 1 -0.000000398 -0.000004227 0.000003103 43 1 0.000000553 -0.000003407 -0.000001699 44 1 -0.000001369 0.000000405 0.000006234 45 1 0.000000403 -0.000001601 -0.000001336 46 1 -0.000000065 0.000002863 -0.000000546 47 1 0.000000112 0.000000373 -0.000000723 48 1 -0.000000345 0.000004857 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000038 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= -8.64D-12 DEPred=-2.88D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00226 0.00342 0.00392 0.00631 Eigenvalues --- 0.00840 0.01003 0.01304 0.01426 0.01611 Eigenvalues --- 0.01768 0.01869 0.01940 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02208 0.02228 0.02233 Eigenvalues --- 0.02237 0.02244 0.02256 0.02275 0.02286 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02504 Eigenvalues --- 0.02541 0.02593 0.02763 0.03286 0.04046 Eigenvalues --- 0.04942 0.04990 0.05209 0.05487 0.05651 Eigenvalues --- 0.05673 0.05755 0.05992 0.06533 0.06568 Eigenvalues --- 0.07617 0.08315 0.08671 0.09373 0.12661 Eigenvalues --- 0.14836 0.15425 0.15590 0.15983 0.15996 Eigenvalues --- 0.15999 0.16003 0.16003 0.16005 0.16013 Eigenvalues --- 0.16029 0.16054 0.16084 0.16545 0.17302 Eigenvalues --- 0.18124 0.19923 0.20386 0.21941 0.22182 Eigenvalues --- 0.22739 0.22875 0.23107 0.24026 0.24113 Eigenvalues --- 0.24327 0.24550 0.24761 0.24973 0.25077 Eigenvalues --- 0.25268 0.25902 0.26834 0.27100 0.27785 Eigenvalues --- 0.28602 0.29515 0.29768 0.30612 0.31977 Eigenvalues --- 0.33035 0.33442 0.34462 0.34918 0.34988 Eigenvalues --- 0.35018 0.35037 0.35312 0.35484 0.35874 Eigenvalues --- 0.35934 0.35952 0.35982 0.36022 0.36063 Eigenvalues --- 0.36148 0.36326 0.36494 0.36560 0.36924 Eigenvalues --- 0.37763 0.41742 0.42600 0.42851 0.43054 Eigenvalues --- 0.43605 0.44970 0.45556 0.46365 0.47020 Eigenvalues --- 0.47121 0.47452 0.48021 0.48202 0.48444 Eigenvalues --- 0.48597 0.49822 0.50131 0.51653 0.52522 Eigenvalues --- 0.53491 0.53751 0.56012 0.57489 0.61726 Eigenvalues --- 0.65833 0.66945 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.47506840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.16179029D-04 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13049 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 0.00001 0.00001 3.13791 D5 -2.88941 0.00000 0.00000 0.00001 0.00001 -2.88940 D6 -0.81245 -0.00000 0.00000 0.00001 0.00001 -0.81244 D7 1.31000 -0.00000 0.00000 0.00001 0.00001 1.31001 D8 3.02674 0.00000 0.00000 -0.00001 -0.00001 3.02673 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00001 -0.00001 -1.01149 D11 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3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D87 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06975 -0.00000 0.00000 -0.00007 -0.00007 -3.06982 D90 0.07155 -0.00000 0.00000 -0.00007 -0.00007 0.07148 D91 0.07387 -0.00000 0.00000 -0.00008 -0.00008 0.07379 D92 -3.06802 -0.00000 0.00000 -0.00008 -0.00008 -3.06810 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 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0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.344135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564504 2.599835 2 9 0 -3.557527 -0.955016 1.730041 3 9 0 -6.923268 -0.957171 -1.512541 4 8 0 -0.782785 0.322885 -1.210351 5 7 0 -2.190344 1.985945 0.815453 6 7 0 1.565152 -1.041399 0.233780 7 7 0 -1.982479 2.729236 -0.292409 8 7 0 -3.806147 3.454663 0.810873 9 7 0 8.666841 0.761248 -1.745575 10 6 0 -1.503953 -0.181622 -0.113369 11 6 0 -0.863036 -1.543048 0.272745 12 6 0 -1.380824 0.813992 1.059597 13 6 0 -2.968589 -0.394109 -0.487055 14 6 0 -0.774462 -2.470755 -0.935659 15 6 0 0.493397 -1.361040 0.887083 16 6 0 -3.929601 -0.773017 0.443057 17 6 0 -3.407206 -0.213470 -1.795955 18 6 0 2.658298 -0.932620 1.062041 19 6 0 -5.260550 -0.968934 0.133956 20 6 0 -4.733956 -0.399565 -2.159418 21 6 0 -3.286163 2.421655 1.449425 22 6 0 2.398956 -1.179799 2.382889 23 6 0 -5.637161 -0.774502 -1.182788 24 6 0 3.955684 -0.572922 0.480637 25 6 0 -2.976511 3.597029 -0.247253 26 6 0 5.120955 -0.528930 1.253731 27 6 0 4.036815 -0.265182 -0.881393 28 6 0 6.332988 -0.185460 0.687581 29 6 0 5.244155 0.078909 -1.459231 30 6 0 6.400950 0.120954 -0.675762 31 6 0 7.650944 0.474359 -1.265751 32 1 0 -1.516411 -1.984726 1.025767 33 1 0 -0.338475 1.115727 1.145036 34 1 0 -1.705089 0.377065 1.998864 35 1 0 -0.101381 -2.047701 -1.676968 36 1 0 -1.756101 -2.607090 -1.386252 37 1 0 -0.393826 -3.444444 -0.632723 38 1 0 -1.026630 1.259047 -1.300767 39 1 0 -2.679432 0.074303 -2.539674 40 1 0 -5.971768 -1.258518 0.891785 41 1 0 -5.066941 -0.258560 -3.176649 42 1 0 -3.653639 1.968016 2.354605 43 1 0 3.073659 -1.158495 3.221163 44 1 0 -3.098491 4.356361 -1.001304 45 1 0 5.086099 -0.769293 2.306712 46 1 0 3.137002 -0.299291 -1.476950 47 1 0 7.227866 -0.155139 1.291857 48 1 0 5.297947 0.315743 -2.511936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518726 4.240062 6.279761 0.000000 5 N 4.941210 3.369705 6.040038 2.975042 0.000000 6 N 2.557699 5.337424 8.666603 3.075645 4.858695 7 N 5.852294 4.488295 6.284085 2.841198 1.350203 8 N 7.008584 4.511313 5.880389 4.799385 2.183568 9 N 9.328524 12.824220 15.686261 9.474917 11.222175 10 C 3.786686 2.865914 5.650499 1.406406 2.456052 11 C 2.829638 3.119258 6.344833 2.384894 3.809209 12 C 3.543397 2.883906 6.361729 2.398229 1.445131 13 C 4.970072 2.361563 4.124093 2.411426 2.822561 14 C 3.954080 4.141120 6.358581 2.807125 4.993325 15 C 1.743286 4.157573 7.805654 2.977159 4.290677 16 C 5.210118 1.351995 3.580547 3.719840 3.282616 17 C 6.196988 3.606263 3.605012 2.741933 3.624587 18 C 2.533484 6.251656 9.921466 4.310581 5.664642 19 C 6.520854 2.334089 2.340026 4.850396 4.315311 20 C 7.351494 4.101269 2.349992 4.127277 4.583719 21 C 5.785876 3.399160 5.780852 4.212618 1.338873 22 C 1.710329 5.996367 10.105830 5.029205 5.791413 23 C 7.462251 3.583579 1.340216 4.976945 4.847018 24 C 3.971426 7.625965 11.066707 5.110284 6.665851 25 C 6.972027 4.996837 6.157807 4.057094 2.083985 26 C 4.692450 8.701981 12.365232 6.453792 7.744145 27 C 4.963111 8.060365 11.000029 4.866475 6.835523 28 C 6.063482 9.975030 13.459733 7.382059 8.796508 29 C 6.277301 9.418601 12.211572 6.037008 8.005170 30 C 6.748450 10.301304 13.393930 7.206429 8.916965 31 C 8.171242 11.689641 14.646428 8.435271 10.171886 32 H 2.788487 2.392166 6.060774 3.295982 4.032945 33 H 3.236903 3.872015 7.397238 2.524650 2.072517 34 H 3.184620 2.297441 6.429584 3.339557 2.055342 35 H 4.386759 4.974596 6.910458 2.510322 5.181335 36 H 4.820743 3.960526 5.425661 3.092416 5.111951 37 H 3.909510 4.667860 7.042317 3.831150 5.900324 38 H 5.131433 4.526954 6.302921 0.971615 2.522102 39 H 6.390476 4.478952 4.486545 2.329412 3.892359 40 H 6.938876 2.573586 2.603257 5.817675 4.983124 41 H 8.298852 5.180636 2.589066 4.749569 5.408280 42 H 5.648119 2.990557 5.848249 4.863863 2.123803 43 H 2.442525 6.799814 11.062867 6.058462 6.586705 44 H 7.925266 5.990132 6.566880 4.655655 3.121571 45 H 4.421450 8.664832 12.603448 6.928664 7.922236 46 H 4.892320 7.451945 10.081821 3.977802 6.233622 47 H 6.760434 10.823886 14.448616 8.405955 9.670258 48 H 7.097884 9.900939 12.327903 6.218478 8.362750 6 7 8 9 10 6 N 0.000000 7 N 5.203869 0.000000 8 N 7.028404 2.251498 0.000000 9 N 7.589556 10.926695 13.014043 0.000000 10 C 3.206109 2.955357 4.401919 10.343991 0.000000 11 C 2.479772 4.452523 5.824826 10.010093 1.553493 12 C 3.578160 2.420345 3.594050 10.432035 1.543457 13 C 4.636098 3.281095 4.147187 11.760185 1.526418 14 C 2.980678 5.377079 6.881284 10.011993 2.539379 15 C 1.295235 4.924583 6.456228 8.845348 2.526131 16 C 5.505283 4.074061 4.245446 12.876895 2.557953 17 C 5.434118 3.598613 4.517732 12.113431 2.540567 18 C 1.375797 6.064696 7.816674 6.845033 4.389752 19 C 6.826817 4.960242 4.705498 14.159745 3.846174 20 C 6.768908 4.565715 4.953638 13.457344 3.829718 21 C 6.083239 2.197313 1.321074 12.483560 3.520746 22 C 2.309340 6.452499 7.902706 7.752307 4.739236 23 C 7.345149 5.140589 5.021268 14.397212 4.310286 24 C 2.448479 6.838393 8.750801 5.378757 5.505778 25 C 6.509464 1.320305 1.352107 12.077014 4.057654 26 C 3.734523 7.966490 9.785616 4.820135 6.773403 27 C 2.820504 6.748729 8.843815 4.820529 5.594368 28 C 4.865268 8.865823 10.773475 3.501909 7.877765 29 C 4.201957 7.785238 9.922552 3.501765 6.885941 30 C 5.056014 8.788173 10.840135 2.586259 7.930658 31 C 6.448487 9.941564 12.019131 1.159561 9.250429 32 H 3.318605 4.916934 5.905592 10.905014 2.132831 33 H 3.017843 2.715218 4.196074 9.464512 2.150590 34 H 3.977693 3.295389 3.911186 11.033827 2.194110 35 H 2.727807 5.317392 7.084536 9.207422 2.809679 36 H 4.013304 5.451983 6.765715 10.959586 2.750764 37 H 3.219169 6.383883 7.831065 10.050968 3.485415 38 H 3.790016 2.022841 4.123768 9.716431 1.926987 39 H 5.191660 3.547480 4.891062 11.394753 2.708173 40 H 7.568703 5.763586 5.187536 15.010795 4.704403 41 H 7.498569 5.172975 5.592670 13.845749 4.699414 42 H 6.386725 3.221632 2.148601 13.040781 3.915736 43 H 3.348695 7.281770 8.626845 7.722538 5.746992 44 H 7.239532 2.096557 2.144253 12.324845 4.891244 45 H 4.094894 8.304211 9.957478 5.620080 7.044923 46 H 2.438859 6.064998 8.217884 5.637022 4.838560 47 H 5.828492 9.780592 11.619443 3.483735 8.844209 48 H 4.828514 7.984725 10.187168 3.483566 7.229546 11 12 13 14 15 11 C 0.000000 12 C 2.538283 0.000000 13 C 2.516091 2.524408 0.000000 14 C 1.526016 3.890795 3.054161 0.000000 15 C 1.500150 2.876322 3.848190 2.482201 0.000000 16 C 3.166350 3.065123 1.390044 3.839020 4.483954 17 C 3.538375 3.649120 1.392205 3.573064 4.871377 18 C 3.659974 4.400588 5.861020 4.259167 2.213809 19 C 4.437003 4.368971 2.443187 4.850209 5.816258 20 C 4.712430 4.803985 2.431738 4.633035 6.126241 21 C 4.793223 2.523264 3.432104 5.994410 5.376810 22 C 3.901954 4.473594 6.137135 4.769686 2.429287 23 C 5.049901 5.066360 2.783885 5.155986 6.497086 24 C 4.919800 5.544100 6.993852 5.289796 3.574039 25 C 5.581897 3.464011 3.998343 6.491605 6.157063 26 C 6.148083 6.641857 8.275823 6.581797 4.716050 27 C 5.193604 5.855158 7.017679 5.293003 4.109042 28 C 7.334706 7.787182 9.377774 7.640244 5.960085 29 C 6.551967 7.125671 8.283601 6.557337 5.490751 30 C 7.512261 8.002987 9.385583 7.633547 6.287923 31 C 8.883961 9.332494 10.683403 8.931412 7.696354 32 H 1.090422 2.802204 2.632017 2.152651 2.108921 33 H 2.846953 1.088502 3.443955 4.169200 2.625438 34 H 2.715764 1.085484 2.893257 4.193754 3.015030 35 H 2.153177 4.161135 3.517263 1.086992 2.720224 36 H 2.163798 4.222181 2.678800 1.088686 3.432337 37 H 2.157624 4.687472 3.994393 1.088451 2.727187 38 H 3.217832 2.427930 2.676987 3.756104 3.736579 39 H 3.718174 3.897214 2.125151 3.560772 4.885664 40 H 5.153960 5.039863 3.415769 5.641016 6.465979 41 H 5.587580 5.716958 3.413996 5.323648 6.974722 42 H 4.944610 2.859108 3.758185 6.230424 5.516714 43 H 4.933418 5.329680 7.130493 5.814570 3.485212 44 H 6.436108 4.443655 4.779988 7.212138 7.011158 45 H 6.334661 6.773713 8.533692 6.910435 4.843389 46 H 4.539678 5.299455 6.186043 4.506418 3.701974 47 H 8.272097 8.666182 10.353229 8.623292 6.853547 48 H 7.011937 7.590131 8.540471 6.864646 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618839 6.743564 0.000000 19 C 1.380345 2.780318 7.973131 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410678 4.182228 6.836508 4.138207 4.804076 22 C 6.631670 7.218590 1.368574 7.985624 8.492335 23 C 2.357781 2.379796 8.595283 1.383277 1.382086 24 C 7.887913 7.715194 1.466500 9.231250 9.083490 25 C 4.525728 4.135684 7.347316 5.119587 4.766315 26 C 9.090068 9.062540 2.502876 10.450988 10.430034 27 C 8.091715 7.500170 2.474413 9.379083 8.864415 28 C 10.282303 10.051871 3.768530 11.633162 11.429283 29 C 9.407565 8.662847 3.750554 10.676378 10.014085 30 C 10.429345 9.877581 4.258805 11.740276 11.245369 31 C 11.772213 11.092200 5.685483 13.067094 12.447817 32 H 2.762476 3.830740 4.305397 3.980670 4.796951 33 H 4.117805 4.453460 3.630876 5.440121 5.704015 34 H 2.948166 4.200784 4.651028 4.234490 5.202741 35 H 4.557915 3.782465 4.044923 5.573168 4.940634 36 H 3.381463 2.936567 5.318356 4.156411 3.786632 37 H 4.560212 4.568672 4.300808 5.513706 5.517139 38 H 3.949360 2.842650 4.895402 4.994838 4.151210 39 H 3.343285 1.079623 6.517485 3.859898 2.142479 40 H 2.146512 3.859151 8.637895 1.078885 3.402913 41 H 3.828900 2.159414 8.837430 3.391492 1.079592 42 H 3.353123 4.695397 7.065759 4.017352 5.210464 43 H 7.544012 8.250221 2.210284 8.889647 9.512386 44 H 5.393277 4.648670 8.085254 5.858505 5.160892 45 H 9.206306 9.448653 2.733148 10.574208 10.794281 46 H 7.338101 6.552541 2.660214 8.576848 7.901127 47 H 11.206753 11.074419 4.640931 12.568355 12.452158 48 H 9.750129 8.750564 4.615134 10.960520 10.063549 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761424 8.800993 0.000000 24 C 7.896226 2.531850 9.738084 0.000000 25 C 2.087129 7.657113 5.202362 8.122417 0.000000 26 C 8.912008 3.017932 11.033313 1.399095 9.211159 27 C 8.141119 3.764923 9.692062 1.398718 8.031535 28 C 9.995275 4.397658 12.129704 2.417546 10.091973 29 C 9.312092 4.943823 10.918231 2.418290 9.023603 30 C 10.180855 5.202237 12.082013 2.792499 10.010170 31 C 11.436103 6.605467 13.346920 4.219196 11.123454 32 H 4.767358 4.221348 4.829382 5.677515 5.908338 33 H 3.238359 3.780905 6.088333 4.661841 3.880021 34 H 2.642352 4.406187 5.187505 5.937326 4.126709 35 H 6.316036 4.846377 5.701763 4.825972 6.494108 36 H 5.972473 5.788616 4.296790 6.344099 6.424781 37 H 6.863824 4.692777 5.909630 5.329488 7.510073 38 H 3.744423 5.590342 5.040460 5.599372 3.221504 39 H 4.668094 7.182925 3.363000 7.318876 4.213437 40 H 4.589892 8.502858 2.156405 9.959587 5.817671 41 H 5.635183 9.353970 2.137014 9.740756 5.274165 42 H 1.077115 6.822275 4.895806 8.238320 3.143541 43 H 7.510250 1.076282 9.768347 2.937916 8.440941 44 H 3.128000 8.504337 5.727437 8.732432 1.077059 45 H 9.000659 2.719386 11.276743 2.156606 9.518046 46 H 7.564672 4.027203 8.791945 2.139454 7.353129 47 H 10.826334 5.055557 13.115502 3.397028 10.980754 48 H 9.685772 5.882185 11.069410 3.398071 9.184894 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782165 0.000000 29 C 2.782949 1.382015 2.421621 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798966 6.118203 8.060074 7.492600 8.367419 33 H 5.702814 5.015624 6.812545 6.246835 7.051576 34 H 6.926105 6.455836 8.163736 7.767838 8.539736 35 H 6.178062 4.575476 7.103530 5.757138 6.927178 36 H 7.653898 6.268756 8.694736 7.498233 8.630440 37 H 6.517035 5.458949 7.590402 6.699549 7.673519 38 H 6.893121 5.304491 7.759131 6.382835 7.540215 39 H 8.694817 6.926263 9.576344 7.996913 9.269827 40 H 11.122581 10.212865 12.353144 11.537456 12.547681 41 H 11.112812 9.388644 12.037276 10.458591 11.743552 42 H 9.189133 8.637241 10.351287 9.863305 10.662529 43 H 2.908362 4.307743 4.241352 5.305498 5.281466 44 H 9.823978 8.502096 10.603456 9.386481 10.405962 45 H 1.080629 3.393985 2.125366 3.863516 3.378835 46 H 3.383108 1.079591 3.861668 2.140898 3.387014 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863294 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369830 3.318820 0.000000 34 H 9.909719 2.561362 1.772647 0.000000 35 H 8.162624 3.051401 4.245844 4.686481 0.000000 36 H 9.899613 2.502523 4.719793 4.512959 1.770743 37 H 8.970845 2.478219 4.894758 4.821680 1.768294 38 H 8.713051 4.021779 2.544808 3.482207 3.454301 39 H 10.416314 4.278386 4.487954 4.651810 3.448697 40 H 13.900939 4.516141 6.118428 4.701628 6.456217 41 H 12.881511 5.765953 6.551643 6.204193 5.486972 42 H 11.963761 4.685906 3.630394 2.540575 6.708061 43 H 6.614390 5.154722 4.596199 5.166080 5.904511 44 H 11.431983 6.842614 4.767198 5.174686 7.102901 45 H 4.570294 6.834562 5.859078 6.894138 6.664382 46 H 4.584628 5.546038 4.577775 5.998715 3.685657 47 H 2.667700 8.937593 7.673733 8.976680 8.131026 48 H 2.667346 8.015171 6.766289 8.330281 5.952796 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935283 4.792656 0.000000 39 H 3.061502 4.608909 2.381232 0.000000 40 H 4.977946 6.181896 5.966557 4.938703 0.000000 41 H 4.436528 6.201567 4.705973 2.493338 4.286114 42 H 6.206952 6.988937 4.556924 5.337527 4.233684 43 H 6.830320 5.665814 6.565419 8.234384 9.341078 44 H 7.102102 8.264601 3.738401 4.569268 6.585314 45 H 7.989442 6.769512 7.381973 9.192529 11.158753 46 H 5.410787 4.803275 4.449190 5.924513 9.460481 47 H 9.689995 8.521369 8.766888 10.624869 13.251711 48 H 7.718141 7.075784 6.508227 7.981080 11.877292 41 42 43 44 45 41 H 0.000000 42 H 6.127792 0.000000 43 H 10.392846 7.468770 0.000000 44 H 5.468493 4.156261 9.291841 0.000000 45 H 11.550425 9.158502 2.244463 10.207978 0.000000 46 H 8.378265 8.119993 4.776454 7.796327 4.282053 47 H 13.082069 11.137521 4.688964 11.499821 2.448322 48 H 10.402046 10.322020 6.323706 9.439744 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473690 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900705 0.0620350 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4183149800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3784986418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000000559 -0.000003399 -0.000002177 2 9 0.000000357 -0.000003289 -0.000000982 3 9 0.000000259 0.000000011 -0.000000421 4 8 -0.000000020 0.000001273 0.000000578 5 7 -0.000000471 -0.000002110 0.000002607 6 7 0.000000390 0.000000122 -0.000001504 7 7 -0.000000543 -0.000000154 0.000004139 8 7 -0.000000989 -0.000002162 0.000004945 9 7 -0.000000364 0.000004781 0.000000288 10 6 0.000000246 -0.000000218 -0.000000034 11 6 0.000000308 -0.000000503 -0.000001695 12 6 -0.000000297 -0.000001504 0.000001462 13 6 -0.000000149 -0.000000237 -0.000000147 14 6 0.000000641 0.000000770 -0.000003256 15 6 0.000000379 -0.000000880 -0.000001566 16 6 -0.000000025 -0.000001916 -0.000000336 17 6 -0.000000124 0.000001356 0.000000115 18 6 -0.000000075 -0.000000833 -0.000001440 19 6 0.000000749 -0.000001633 -0.000000412 20 6 -0.000000157 0.000001449 0.000000047 21 6 -0.000000384 -0.000002685 0.000004041 22 6 0.000000732 -0.000002363 -0.000001454 23 6 -0.000000193 -0.000000014 -0.000000835 24 6 0.000000474 0.000000554 -0.000000844 25 6 -0.000001494 -0.000000537 0.000005282 26 6 0.000000312 -0.000000253 -0.000000888 27 6 -0.000000019 0.000002466 -0.000001006 28 6 0.000000075 0.000000802 -0.000000277 29 6 -0.000000473 0.000003422 -0.000000298 30 6 -0.000000131 0.000002730 -0.000000439 31 6 -0.000000277 0.000004032 0.000000216 32 1 0.000000604 -0.000001783 -0.000002399 33 1 -0.000000332 -0.000001602 0.000001757 34 1 0.000000049 -0.000003229 0.000000632 35 1 0.000000446 0.000002215 -0.000002637 36 1 0.000000703 0.000001370 -0.000003116 37 1 0.000000878 0.000000778 -0.000004430 38 1 -0.000000652 0.000001357 0.000001919 39 1 -0.000000274 0.000002613 0.000000532 40 1 0.000000337 -0.000002925 -0.000001016 41 1 -0.000000253 0.000002755 0.000000183 42 1 -0.000000360 -0.000004183 0.000003019 43 1 0.000000672 -0.000003407 -0.000001718 44 1 -0.000001310 0.000000400 0.000006146 45 1 0.000000390 -0.000001597 -0.000001402 46 1 -0.000000012 0.000002890 -0.000000500 47 1 0.000000174 0.000000349 -0.000000698 48 1 -0.000000357 0.000004922 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006146 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000090 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= 1.55D-11 DEPred=-2.34D-11 R=-6.60D-01 Trust test=-6.60D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00249 0.00348 0.00369 0.00637 Eigenvalues --- 0.00831 0.01003 0.01301 0.01438 0.01611 Eigenvalues --- 0.01754 0.01871 0.01943 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02208 0.02228 0.02233 Eigenvalues --- 0.02237 0.02244 0.02256 0.02278 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02506 Eigenvalues --- 0.02542 0.02592 0.02765 0.03289 0.04025 Eigenvalues --- 0.04922 0.04985 0.05204 0.05500 0.05651 Eigenvalues --- 0.05678 0.05755 0.06005 0.06506 0.06556 Eigenvalues --- 0.07614 0.08281 0.08684 0.09332 0.12653 Eigenvalues --- 0.14708 0.15357 0.15594 0.15983 0.15993 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16013 Eigenvalues --- 0.16036 0.16056 0.16082 0.16544 0.17305 Eigenvalues --- 0.18064 0.19898 0.20350 0.21924 0.22177 Eigenvalues --- 0.22615 0.22859 0.23114 0.23957 0.24097 Eigenvalues --- 0.24342 0.24580 0.24753 0.24971 0.25079 Eigenvalues --- 0.25284 0.25903 0.26936 0.27072 0.27646 Eigenvalues --- 0.28578 0.29525 0.29747 0.30534 0.31834 Eigenvalues --- 0.33042 0.33405 0.34432 0.34925 0.34988 Eigenvalues --- 0.35026 0.35040 0.35304 0.35485 0.35877 Eigenvalues --- 0.35934 0.35949 0.35982 0.36024 0.36067 Eigenvalues --- 0.36151 0.36334 0.36492 0.36557 0.36930 Eigenvalues --- 0.37820 0.41718 0.42582 0.42804 0.43032 Eigenvalues --- 0.43603 0.44925 0.45445 0.46406 0.46951 Eigenvalues --- 0.47119 0.47433 0.48042 0.48212 0.48430 Eigenvalues --- 0.48617 0.49873 0.50108 0.51619 0.52449 Eigenvalues --- 0.53514 0.53762 0.56040 0.57473 0.61538 Eigenvalues --- 0.65822 0.66878 1.28656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.17865902D-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: 0.32746 0.67254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 0.00000 -0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.065064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564536 2.599837 2 9 0 -3.557523 -0.954983 1.730052 3 9 0 -6.923277 -0.957165 -1.512517 4 8 0 -0.782784 0.322855 -1.210370 5 7 0 -2.190322 1.985949 0.815425 6 7 0 1.565145 -1.041404 0.233786 7 7 0 -1.982465 2.729221 -0.292451 8 7 0 -3.806107 3.454685 0.810851 9 7 0 8.666817 0.761312 -1.745559 10 6 0 -1.503950 -0.181634 -0.113379 11 6 0 -0.863041 -1.543059 0.272750 12 6 0 -1.380809 0.813993 1.059576 13 6 0 -2.968590 -0.394115 -0.487055 14 6 0 -0.774469 -2.470779 -0.935646 15 6 0 0.493392 -1.361053 0.887088 16 6 0 -3.929601 -0.773001 0.443066 17 6 0 -3.407210 -0.213496 -1.795957 18 6 0 2.658293 -0.932634 1.062046 19 6 0 -5.260552 -0.968912 0.133974 20 6 0 -4.733963 -0.399588 -2.159413 21 6 0 -3.286122 2.421682 1.449411 22 6 0 2.398954 -1.179827 2.382892 23 6 0 -5.637167 -0.774501 -1.182773 24 6 0 3.955676 -0.572923 0.480644 25 6 0 -2.976488 3.597026 -0.247292 26 6 0 5.120959 -0.528996 1.253723 27 6 0 4.036791 -0.265102 -0.881369 28 6 0 6.332989 -0.185509 0.687576 29 6 0 5.244127 0.079006 -1.459204 30 6 0 6.400934 0.120986 -0.675749 31 6 0 7.650924 0.474410 -1.265735 32 1 0 -1.516420 -1.984726 1.025774 33 1 0 -0.338456 1.115720 1.145008 34 1 0 -1.705072 0.377077 1.998849 35 1 0 -0.101380 -2.047737 -1.676955 36 1 0 -1.756107 -2.607109 -1.386242 37 1 0 -0.393843 -3.444468 -0.632698 38 1 0 -1.026631 1.259016 -1.300800 39 1 0 -2.679436 0.074258 -2.539683 40 1 0 -5.971770 -1.258477 0.891809 41 1 0 -5.066950 -0.258598 -3.176645 42 1 0 -3.653588 1.968061 2.354604 43 1 0 3.073659 -1.158528 3.221165 44 1 0 -3.098472 4.356347 -1.001353 45 1 0 5.086115 -0.769426 2.306690 46 1 0 3.136968 -0.299163 -1.476914 47 1 0 7.227877 -0.155240 1.291840 48 1 0 5.297907 0.315904 -2.511895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518743 4.240062 6.279761 0.000000 5 N 4.941233 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337416 8.666602 3.075640 4.858673 7 N 5.852322 4.488283 6.284077 2.841198 1.350203 8 N 7.008602 4.511308 5.880410 4.799393 2.183568 9 N 9.328523 12.824197 15.686252 9.474895 11.222114 10 C 3.786699 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543419 2.883903 6.361731 2.398230 1.445131 13 C 4.970078 2.361563 4.124093 2.411427 2.822563 14 C 3.954070 4.141132 6.358588 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977163 4.290673 16 C 5.210121 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251647 9.921464 4.310584 5.664628 19 C 6.520854 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583727 21 C 5.785892 3.399159 5.780875 4.212625 1.338873 22 C 1.710329 5.996363 10.105829 5.029218 5.791420 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625952 11.066704 5.110279 6.665822 25 C 6.972052 4.996826 6.157807 4.057099 2.083985 26 C 4.692450 8.701977 12.365235 6.453804 7.744151 27 C 4.963109 8.060339 11.000017 4.866440 6.835442 28 C 6.063482 9.975022 13.459734 7.382063 8.796499 29 C 6.277299 9.418573 12.211560 6.036972 8.005085 30 C 6.748449 10.301284 13.393924 7.206412 8.916914 31 C 8.171240 11.689619 14.646421 8.435251 10.171828 32 H 2.788485 2.392170 6.060767 3.295982 4.032945 33 H 3.236931 3.872012 7.397240 2.524652 2.072517 34 H 3.184637 2.297435 6.429584 3.339557 2.055341 35 H 4.386748 4.974608 6.910475 2.510323 5.181337 36 H 4.820736 3.960544 5.425671 3.092407 5.111953 37 H 3.909491 4.667869 7.042319 3.831150 5.900324 38 H 5.131460 4.526949 6.302913 0.971615 2.522105 39 H 6.390483 4.478952 4.486545 2.329413 3.892369 40 H 6.938875 2.573587 2.603255 5.817676 4.983120 41 H 8.298854 5.180637 2.589067 4.749569 5.408290 42 H 5.648126 2.990564 5.848285 4.863872 2.123803 43 H 2.442526 6.799810 11.062866 6.058477 6.586715 44 H 7.925293 5.990118 6.566874 4.655658 3.121571 45 H 4.421450 8.664838 12.603455 6.928691 7.922278 46 H 4.892317 7.451908 10.081803 3.977739 6.233503 47 H 6.760435 10.823884 14.448621 8.405969 9.670270 48 H 7.097883 9.900904 12.327886 6.218425 8.362635 6 7 8 9 10 6 N 0.000000 7 N 5.203853 0.000000 8 N 7.028383 2.251498 0.000000 9 N 7.589554 10.926638 13.013966 0.000000 10 C 3.206100 2.955354 4.401925 10.343967 0.000000 11 C 2.479772 4.452521 5.824829 10.010090 1.553492 12 C 3.578138 2.420345 3.594050 10.431987 1.543457 13 C 4.636092 3.281088 4.147199 11.760168 1.526418 14 C 2.980684 5.377077 6.881294 10.012005 2.539380 15 C 1.295235 4.924583 6.456225 8.845346 2.526131 16 C 5.505277 4.074050 4.245451 12.876876 2.557954 17 C 5.434115 3.598612 4.517757 12.113419 2.540567 18 C 1.375797 6.064691 7.816657 6.845032 4.389748 19 C 6.826812 4.960230 4.705507 14.159730 3.846174 20 C 6.768906 4.565712 4.953666 13.457335 3.829719 21 C 6.083215 2.197313 1.321075 12.483486 3.520753 22 C 2.309340 6.452515 7.902708 7.752305 4.739242 23 C 7.345146 5.140581 5.021288 14.397201 4.310287 24 C 2.448479 6.838374 8.750768 5.378756 5.505768 25 C 6.509447 1.320305 1.352107 12.076947 4.057655 26 C 3.734521 7.966510 9.785620 4.820135 6.773407 27 C 2.820505 6.748648 8.843725 4.820528 5.594335 28 C 4.865266 8.865827 10.773462 3.501910 7.877763 29 C 4.201956 7.785152 9.922454 3.501764 6.885907 30 C 5.056012 8.788128 10.840074 2.586259 7.930639 31 C 6.448485 9.941511 12.019060 1.159561 9.250407 32 H 3.318606 4.916931 5.905595 10.905014 2.132831 33 H 3.017815 2.715224 4.196072 9.464456 2.150591 34 H 3.977670 3.295389 3.911184 11.033781 2.194109 35 H 2.727810 5.317392 7.084549 9.207429 2.809682 36 H 4.013308 5.451975 6.765728 10.959595 2.750763 37 H 3.219185 6.383880 7.831073 10.051001 3.485416 38 H 3.790012 2.022842 4.123775 9.716401 1.926985 39 H 5.191657 3.547484 4.891089 11.394742 2.708173 40 H 7.568699 5.763572 5.187539 15.010779 4.704404 41 H 7.498568 5.172976 5.592703 13.845742 4.699414 42 H 6.386699 3.221632 2.148601 13.040704 3.915746 43 H 3.348696 7.281791 8.626849 7.722535 5.747000 44 H 7.239517 2.096557 2.144254 12.324778 4.891244 45 H 4.094890 8.304269 9.957522 5.620081 7.044940 46 H 2.438861 6.064871 8.217757 5.637022 4.838508 47 H 5.828490 9.780619 11.619454 3.483735 8.844215 48 H 4.828515 7.984601 10.187034 3.483564 7.229500 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054166 0.000000 15 C 1.500150 2.876318 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839030 4.483952 17 C 3.538372 3.649124 1.392204 3.573064 4.871377 18 C 3.659973 4.400574 5.861017 4.259168 2.213808 19 C 4.437004 4.368970 2.443187 4.850220 5.816256 20 C 4.712428 4.803989 2.431738 4.633037 6.126241 21 C 4.793227 2.523263 3.432119 5.994420 5.376804 22 C 3.901955 4.473599 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155993 6.497085 24 C 4.919799 5.544075 6.993845 5.289802 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641859 8.275827 6.581787 4.716049 27 C 5.193604 5.855092 7.017655 5.293031 4.109042 28 C 7.334704 7.787173 9.377774 7.640239 5.960084 29 C 6.551966 7.125604 8.283576 6.557363 5.490750 30 C 7.512259 8.002945 9.385570 7.633557 6.287921 31 C 8.883959 9.332448 10.683387 8.931424 7.696352 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846952 1.088502 3.443957 4.169197 2.625433 34 H 2.715761 1.085484 2.893257 4.193753 3.015021 35 H 2.153178 4.161134 3.517274 1.086992 2.720222 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736587 39 H 3.718169 3.897218 2.125150 3.560765 4.885664 40 H 5.153963 5.039862 3.415769 5.641029 6.465978 41 H 5.587576 5.716962 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758207 6.230438 5.516705 43 H 4.933419 5.329689 7.130497 5.814565 3.485212 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334657 6.773744 8.533706 6.910411 4.843386 46 H 4.539678 5.299359 6.186006 4.506464 3.701974 47 H 8.272095 8.666188 10.353234 8.623279 6.853546 48 H 7.011938 7.590042 8.540437 6.864685 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743564 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182253 6.836487 4.138222 4.804104 22 C 6.631669 7.218594 1.368574 7.985622 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887904 7.715192 1.466500 9.231243 9.083489 25 C 4.525721 4.135694 7.347308 5.119580 4.766324 26 C 9.090068 9.062547 2.502876 10.450988 10.430040 27 C 8.091693 7.500152 2.474412 9.379065 8.864401 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407541 8.662828 3.750554 10.676359 10.014071 30 C 10.429330 9.877572 4.258804 11.740264 11.245363 31 C 11.772196 11.092190 5.685482 13.067080 12.447809 32 H 2.762474 3.830731 4.305397 3.980667 4.796943 33 H 4.117804 4.453464 3.630859 5.440121 5.704019 34 H 2.948163 4.200785 4.651010 4.234488 5.202742 35 H 4.557929 3.782474 4.044920 5.573184 4.940646 36 H 3.381479 2.936561 5.318355 4.156427 3.786631 37 H 4.560218 4.568668 4.300815 5.513712 5.517136 38 H 3.949354 2.842644 4.895409 4.994830 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353145 4.695428 7.065732 4.017380 5.210501 43 H 7.544011 8.250227 2.210283 8.889645 9.512390 44 H 5.393267 4.648675 8.085250 5.858493 5.160896 45 H 9.206315 9.448668 2.733147 10.574214 10.794294 46 H 7.338068 6.552510 2.660213 8.576822 7.901104 47 H 11.206755 11.074428 4.640931 12.568356 12.452167 48 H 9.750098 8.750536 4.615134 10.960494 10.063527 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761448 8.800993 0.000000 24 C 7.896190 2.531850 9.738081 0.000000 25 C 2.087128 7.657125 5.202363 8.122393 0.000000 26 C 8.912004 3.017932 11.033316 1.399095 9.211176 27 C 8.141032 3.764921 9.692047 1.398718 8.031449 28 C 9.995256 4.397658 12.129705 2.417546 10.091973 29 C 9.311999 4.943821 10.918216 2.418290 9.023508 30 C 10.180794 5.202235 12.082005 2.792498 10.010119 31 C 11.436034 6.605465 13.346910 4.219195 11.123392 32 H 4.767363 4.221349 4.829376 5.677516 5.908337 33 H 3.238354 3.780914 6.088336 4.661809 3.880024 34 H 2.642350 4.406185 5.187506 5.937299 4.126708 35 H 6.316048 4.846369 5.701778 4.825973 6.494115 36 H 5.972489 5.788612 4.296799 6.344103 6.424782 37 H 6.863832 4.692771 5.909632 5.329505 7.510075 38 H 3.744430 5.590364 5.040452 5.599368 3.221508 39 H 4.668119 7.182932 3.363000 7.318875 4.213453 40 H 4.589902 8.502854 2.156405 9.959580 5.817660 41 H 5.635214 9.353974 2.137014 9.740757 5.274180 42 H 1.077115 6.822262 4.895841 8.238277 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440957 44 H 3.128000 8.504353 5.727432 8.732412 1.077059 45 H 9.000692 2.719388 11.276752 2.156606 9.518103 46 H 7.564553 4.027200 8.791922 2.139454 7.353000 47 H 10.826335 5.055558 13.115507 3.397028 10.980778 48 H 9.685649 5.882183 11.069389 3.398071 9.184759 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367419 33 H 5.702817 5.015542 6.812534 6.246754 7.051527 34 H 6.926102 6.455776 8.163722 7.767776 8.539695 35 H 6.178048 4.575501 7.103521 5.757161 6.927183 36 H 7.653888 6.268776 8.694730 7.498254 8.630447 37 H 6.517025 5.459004 7.590402 6.699604 7.673547 38 H 6.893144 5.304442 7.759143 6.382783 7.540194 39 H 8.694827 6.926245 9.576350 7.996893 9.269820 40 H 11.122579 10.212847 12.353140 11.537438 12.547668 41 H 11.112820 9.388633 12.037282 10.458579 11.743548 42 H 9.189119 8.637156 10.351259 9.863213 10.662464 43 H 2.908363 4.307739 4.241352 5.305495 5.281464 44 H 9.824001 8.502009 10.603461 9.386385 10.405912 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369777 3.318822 0.000000 34 H 9.909674 2.561362 1.772647 0.000000 35 H 8.162631 3.051402 4.245838 4.686479 0.000000 36 H 9.899622 2.502525 4.719790 4.512960 1.770743 37 H 8.970876 2.478217 4.894755 4.821677 1.768294 38 H 8.713025 4.021778 2.544817 3.482209 3.454301 39 H 10.416305 4.278376 4.487959 4.651812 3.448701 40 H 13.900924 4.516141 6.118427 4.701626 6.456234 41 H 12.881506 5.765944 6.551648 6.204195 5.486982 42 H 11.963688 4.685914 3.630386 2.540572 6.708075 43 H 6.614387 5.154723 4.596211 5.166082 5.904502 44 H 11.431922 6.842612 4.767202 5.174685 7.102907 45 H 4.570295 6.834557 5.859117 6.894161 6.664353 46 H 4.584628 5.546043 4.577657 5.998631 3.685706 47 H 2.667699 8.937591 7.673741 8.976681 8.131009 48 H 2.667345 8.015176 6.766183 8.330202 5.952833 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061486 4.608900 2.381228 0.000000 40 H 4.977966 6.181905 5.966549 4.938703 0.000000 41 H 4.436523 6.201561 4.705967 2.493339 4.286114 42 H 6.206975 6.988947 4.556931 5.337555 4.233708 43 H 6.830316 5.665806 6.565444 8.234393 9.341075 44 H 7.102098 8.264602 3.738402 4.569281 6.585298 45 H 7.989419 6.769475 7.382020 9.192546 11.158758 46 H 5.410824 4.803360 4.449100 5.924481 9.460457 47 H 9.689982 8.521355 8.766915 10.624880 13.251711 48 H 7.718173 7.075860 6.508148 7.981050 11.877268 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392851 7.468757 0.000000 44 H 5.468502 4.156261 9.291862 0.000000 45 H 11.550438 9.158522 2.244469 10.208044 0.000000 46 H 8.378245 8.119881 4.776449 7.796194 4.282053 47 H 13.082080 11.137510 4.688966 11.499853 2.448324 48 H 10.402028 10.321903 6.323702 9.439602 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188054878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3789891641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1659 814. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000644 -0.000003248 -0.000002112 2 9 0.000000402 -0.000003332 -0.000000832 3 9 0.000000100 0.000000002 -0.000000531 4 8 -0.000000241 0.000001378 0.000000636 5 7 -0.000000555 -0.000001695 0.000002957 6 7 0.000000164 0.000000113 -0.000001380 7 7 -0.000000842 -0.000000186 0.000003972 8 7 -0.000000991 -0.000002164 0.000005101 9 7 -0.000000454 0.000004814 0.000000399 10 6 0.000000016 -0.000000339 0.000000060 11 6 0.000000484 -0.000000587 -0.000001817 12 6 -0.000000165 -0.000001823 0.000001360 13 6 0.000000024 -0.000000218 -0.000000134 14 6 0.000000617 0.000001028 -0.000003087 15 6 0.000000395 -0.000001057 -0.000001744 16 6 0.000000264 -0.000001728 -0.000000578 17 6 -0.000000104 0.000001395 0.000000195 18 6 0.000000413 -0.000000638 -0.000001364 19 6 0.000000267 -0.000001710 -0.000000692 20 6 -0.000000107 0.000001498 0.000000010 21 6 -0.000000562 -0.000002940 0.000003677 22 6 0.000000528 -0.000002500 -0.000001583 23 6 0.000000089 -0.000000066 -0.000000386 24 6 0.000000216 0.000000513 -0.000000997 25 6 -0.000001058 -0.000000579 0.000005150 26 6 0.000000211 -0.000000196 -0.000001032 27 6 -0.000000044 0.000002326 -0.000000555 28 6 0.000000070 0.000000899 -0.000000602 29 6 -0.000000243 0.000003449 -0.000000267 30 6 -0.000000179 0.000002739 -0.000000249 31 6 -0.000000097 0.000003953 -0.000000000 32 1 0.000000651 -0.000001804 -0.000002386 33 1 -0.000000280 -0.000001628 0.000001645 34 1 0.000000051 -0.000003149 0.000000756 35 1 0.000000405 0.000002188 -0.000002583 36 1 0.000000613 0.000001330 -0.000003188 37 1 0.000000913 0.000000721 -0.000004430 38 1 -0.000000497 0.000001439 0.000001889 39 1 -0.000000276 0.000002599 0.000000466 40 1 0.000000415 -0.000002925 -0.000001016 41 1 -0.000000241 0.000002758 0.000000228 42 1 -0.000000391 -0.000004197 0.000003071 43 1 0.000000615 -0.000003403 -0.000001674 44 1 -0.000001386 0.000000445 0.000006199 45 1 0.000000403 -0.000001603 -0.000001349 46 1 -0.000000075 0.000002873 -0.000000552 47 1 0.000000151 0.000000372 -0.000000718 48 1 -0.000000333 0.000004884 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000019 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= -1.46D-11 DEPred=-5.07D-11 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00234 0.00341 0.00380 0.00622 Eigenvalues --- 0.00838 0.01004 0.01306 0.01430 0.01611 Eigenvalues --- 0.01762 0.01871 0.01943 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02209 0.02228 0.02233 Eigenvalues --- 0.02238 0.02244 0.02256 0.02276 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02507 Eigenvalues --- 0.02542 0.02593 0.02764 0.03289 0.04052 Eigenvalues --- 0.04938 0.04990 0.05210 0.05493 0.05663 Eigenvalues --- 0.05676 0.05758 0.05999 0.06519 0.06569 Eigenvalues --- 0.07607 0.08302 0.08659 0.09367 0.12664 Eigenvalues --- 0.14828 0.15415 0.15586 0.15984 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16030 0.16056 0.16086 0.16546 0.17312 Eigenvalues --- 0.18147 0.19901 0.20453 0.21965 0.22191 Eigenvalues --- 0.22774 0.22878 0.23127 0.24038 0.24112 Eigenvalues --- 0.24337 0.24584 0.24759 0.24972 0.25077 Eigenvalues --- 0.25273 0.25896 0.26946 0.27130 0.27808 Eigenvalues --- 0.28644 0.29515 0.29827 0.30615 0.32082 Eigenvalues --- 0.33055 0.33482 0.34461 0.34924 0.34989 Eigenvalues --- 0.35019 0.35049 0.35317 0.35497 0.35889 Eigenvalues --- 0.35934 0.35950 0.35986 0.36024 0.36068 Eigenvalues --- 0.36150 0.36336 0.36500 0.36565 0.36914 Eigenvalues --- 0.37857 0.41684 0.42565 0.42832 0.43046 Eigenvalues --- 0.43608 0.44981 0.45547 0.46410 0.46985 Eigenvalues --- 0.47125 0.47444 0.48016 0.48232 0.48431 Eigenvalues --- 0.48632 0.49862 0.50145 0.51655 0.52512 Eigenvalues --- 0.53506 0.53756 0.56056 0.57496 0.61840 Eigenvalues --- 0.65830 0.66817 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.37728631D-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. 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D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 -0.00000 0.00000 0.00000 -3.13958 D102 0.00743 0.00000 -0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13387 -0.00000 -0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D112 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.711403D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564544 2.599835 2 9 0 -3.557522 -0.954979 1.730053 3 9 0 -6.923279 -0.957161 -1.512513 4 8 0 -0.782784 0.322852 -1.210373 5 7 0 -2.190317 1.985948 0.815423 6 7 0 1.565144 -1.041405 0.233786 7 7 0 -1.982462 2.729219 -0.292454 8 7 0 -3.806101 3.454687 0.810850 9 7 0 8.666815 0.761322 -1.745555 10 6 0 -1.503949 -0.181635 -0.113380 11 6 0 -0.863042 -1.543062 0.272748 12 6 0 -1.380806 0.813991 1.059574 13 6 0 -2.968590 -0.394116 -0.487055 14 6 0 -0.774470 -2.470782 -0.935647 15 6 0 0.493391 -1.361056 0.887087 16 6 0 -3.929601 -0.772999 0.443068 17 6 0 -3.407211 -0.213498 -1.795956 18 6 0 2.658292 -0.932636 1.062045 19 6 0 -5.260553 -0.968909 0.133977 20 6 0 -4.733965 -0.399588 -2.159411 21 6 0 -3.286117 2.421684 1.449410 22 6 0 2.398953 -1.179834 2.382891 23 6 0 -5.637168 -0.774498 -1.182770 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976484 3.597025 -0.247294 26 6 0 5.120957 -0.528994 1.253724 27 6 0 4.036790 -0.265102 -0.881369 28 6 0 6.332987 -0.185505 0.687578 29 6 0 5.244125 0.079009 -1.459203 30 6 0 6.400932 0.120991 -0.675747 31 6 0 7.650922 0.474417 -1.265732 32 1 0 -1.516422 -1.984727 1.025773 33 1 0 -0.338453 1.115718 1.145004 34 1 0 -1.705068 0.377077 1.998847 35 1 0 -0.101381 -2.047741 -1.676955 36 1 0 -1.756108 -2.607111 -1.386243 37 1 0 -0.393846 -3.444472 -0.632699 38 1 0 -1.026630 1.259012 -1.300803 39 1 0 -2.679437 0.074254 -2.539684 40 1 0 -5.971770 -1.258471 0.891813 41 1 0 -5.066952 -0.258599 -3.176643 42 1 0 -3.653581 1.968063 2.354604 43 1 0 3.073658 -1.158536 3.221164 44 1 0 -3.098468 4.356346 -1.001356 45 1 0 5.086113 -0.769425 2.306691 46 1 0 3.136967 -0.299164 -1.476914 47 1 0 7.227874 -0.155234 1.291843 48 1 0 5.297905 0.315907 -2.511894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941235 3.369696 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666601 3.075639 4.858669 7 N 5.852325 4.488281 6.284076 2.841198 1.350203 8 N 7.008604 4.511306 5.880410 4.799394 2.183568 9 N 9.328523 12.824194 15.686252 9.474893 11.222105 10 C 3.786700 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543421 2.883902 6.361731 2.398230 1.445131 13 C 4.970079 2.361562 4.124093 2.411427 2.822563 14 C 3.954068 4.141134 6.358590 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290672 16 C 5.210121 1.351995 3.580547 3.719840 3.282612 17 C 6.196994 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251645 9.921464 4.310584 5.664624 19 C 6.520853 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583728 21 C 5.785893 3.399157 5.780876 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029220 5.791419 23 C 7.462251 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066704 5.110278 6.665817 25 C 6.972054 4.996824 6.157807 4.057099 2.083985 26 C 4.692450 8.701974 12.365234 6.453803 7.744145 27 C 4.963109 8.060336 11.000018 4.866438 6.835436 28 C 6.063482 9.975019 13.459734 7.382062 8.796492 29 C 6.277299 9.418571 12.211561 6.036970 8.005078 30 C 6.748449 10.301281 13.393924 7.206410 8.916907 31 C 8.171241 11.689616 14.646421 8.435249 10.171820 32 H 2.788484 2.392171 6.060766 3.295981 4.032945 33 H 3.236935 3.872011 7.397240 2.524652 2.072517 34 H 3.184638 2.297435 6.429585 3.339557 2.055341 35 H 4.386747 4.974610 6.910477 2.510323 5.181337 36 H 4.820735 3.960547 5.425673 3.092406 5.111953 37 H 3.909488 4.667870 7.042320 3.831149 5.900324 38 H 5.131463 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329413 3.892371 40 H 6.938874 2.573587 2.603255 5.817675 4.983119 41 H 8.298854 5.180636 2.589067 4.749569 5.408291 42 H 5.648127 2.990563 5.848286 4.863872 2.123803 43 H 2.442526 6.799809 11.062866 6.058479 6.586715 44 H 7.925296 5.990116 6.566873 4.655658 3.121571 45 H 4.421450 8.664834 12.603453 6.928690 7.922272 46 H 4.892317 7.451907 10.081804 3.977737 6.233499 47 H 6.760435 10.823880 14.448620 8.405968 9.670262 48 H 7.097883 9.900902 12.327887 6.218423 8.362628 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589555 10.926629 13.013956 0.000000 10 C 3.206098 2.955354 4.401925 10.343965 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578134 2.420345 3.594050 10.431980 1.543457 13 C 4.636091 3.281088 4.147200 11.760166 1.526418 14 C 2.980685 5.377076 6.881294 10.012008 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505276 4.074049 4.245450 12.876875 2.557954 17 C 5.434114 3.598613 4.517758 12.113419 2.540567 18 C 1.375797 6.064689 7.816654 6.845032 4.389747 19 C 6.826812 4.960229 4.705506 14.159728 3.846174 20 C 6.768906 4.565713 4.953668 13.457336 3.829719 21 C 6.083211 2.197313 1.321075 12.483476 3.520753 22 C 2.309340 6.452516 7.902708 7.752306 4.739242 23 C 7.345146 5.140581 5.021288 14.397201 4.310287 24 C 2.448479 6.838369 8.750762 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076937 4.057655 26 C 3.734521 7.966504 9.785613 4.820135 6.773405 27 C 2.820505 6.748642 8.843719 4.820529 5.594333 28 C 4.865266 8.865820 10.773453 3.501910 7.877761 29 C 4.201957 7.785145 9.922446 3.501764 6.885905 30 C 5.056013 8.788121 10.840065 2.586259 7.930636 31 C 6.448485 9.941504 12.019050 1.159561 9.250405 32 H 3.318606 4.916931 5.905595 10.905015 2.132831 33 H 3.017811 2.715224 4.196072 9.464448 2.150590 34 H 3.977666 3.295388 3.911184 11.033773 2.194109 35 H 2.727811 5.317392 7.084549 9.207432 2.809682 36 H 4.013309 5.451975 6.765729 10.959597 2.750763 37 H 3.219187 6.383880 7.831073 10.051006 3.485416 38 H 3.790010 2.022842 4.123776 9.716397 1.926985 39 H 5.191657 3.547485 4.891091 11.394742 2.708173 40 H 7.568699 5.763571 5.187537 15.010778 4.704404 41 H 7.498568 5.172976 5.592705 13.845744 4.699414 42 H 6.386694 3.221632 2.148601 13.040694 3.915746 43 H 3.348696 7.281793 8.626849 7.722535 5.747000 44 H 7.239514 2.096557 2.144254 12.324768 4.891243 45 H 4.094890 8.304265 9.957516 5.620081 7.044938 46 H 2.438861 6.064866 8.217752 5.637022 4.838506 47 H 5.828490 9.780612 11.619444 3.483735 8.844212 48 H 4.828515 7.984594 10.187026 3.483565 7.229498 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483952 17 C 3.538371 3.649124 1.392204 3.573064 4.871376 18 C 3.659973 4.400571 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850222 5.816255 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432120 5.994421 5.376803 22 C 3.901955 4.473598 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919799 5.544070 6.993844 5.289803 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641854 8.275825 6.581789 4.716049 27 C 5.193604 5.855087 7.017655 5.293033 4.109042 28 C 7.334704 7.787167 9.377772 7.640242 5.960084 29 C 6.551967 7.125598 8.283575 6.557365 5.490750 30 C 7.512260 8.002939 9.385568 7.633560 6.287922 31 C 8.883959 9.332441 10.683385 8.931427 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517275 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897218 2.125150 3.560764 4.885664 40 H 5.153963 5.039861 3.415769 5.641031 6.465977 41 H 5.587576 5.716963 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758208 6.230439 5.516704 43 H 4.933419 5.329689 7.130497 5.814564 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334657 6.773739 8.533704 6.910412 4.843386 46 H 4.539678 5.299354 6.186005 4.506466 3.701974 47 H 8.272095 8.666182 10.353233 8.623282 6.853546 48 H 7.011938 7.590036 8.540436 6.864688 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743564 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182254 6.836483 4.138222 4.804106 22 C 6.631668 7.218595 1.368574 7.985621 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715191 1.466500 9.231242 9.083489 25 C 4.525720 4.135694 7.347306 5.119579 4.766325 26 C 9.090066 9.062546 2.502876 10.450986 10.430040 27 C 8.091691 7.500152 2.474412 9.379064 8.864401 28 C 10.282297 10.051874 3.768529 11.633158 11.429287 29 C 9.407539 8.662827 3.750554 10.676358 10.014071 30 C 10.429328 9.877572 4.258804 11.740263 11.245363 31 C 11.772194 11.092189 5.685482 13.067079 12.447810 32 H 2.762474 3.830730 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704020 34 H 2.948164 4.200786 4.651006 4.234488 5.202743 35 H 4.557930 3.782475 4.044920 5.573186 4.940648 36 H 3.381481 2.936560 5.318356 4.156430 3.786631 37 H 4.560219 4.568668 4.300816 5.513713 5.517136 38 H 3.949354 2.842645 4.895408 4.994830 4.151204 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353145 4.695430 7.065727 4.017381 5.210502 43 H 7.544010 8.250228 2.210283 8.889643 9.512390 44 H 5.393266 4.648676 8.085248 5.858492 5.160896 45 H 9.206312 9.448667 2.733147 10.574212 10.794293 46 H 7.338067 6.552510 2.660213 8.576821 7.901104 47 H 11.206752 11.074427 4.640932 12.568354 12.452167 48 H 9.750096 8.750536 4.615134 10.960493 10.063528 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761449 8.800993 0.000000 24 C 7.896184 2.531850 9.738080 0.000000 25 C 2.087128 7.657126 5.202362 8.122388 0.000000 26 C 8.911997 3.017932 11.033315 1.399095 9.211170 27 C 8.141026 3.764921 9.692048 1.398718 8.031443 28 C 9.995248 4.397658 12.129704 2.417546 10.091965 29 C 9.311991 4.943822 10.918216 2.418290 9.023501 30 C 10.180786 5.202235 12.082004 2.792498 10.010111 31 C 11.436025 6.605466 13.346910 4.219195 11.123383 32 H 4.767363 4.221348 4.829375 5.677517 5.908337 33 H 3.238353 3.780914 6.088336 4.661803 3.880024 34 H 2.642350 4.406183 5.187506 5.937293 4.126708 35 H 6.316048 4.846368 5.701781 4.825974 6.494115 36 H 5.972490 5.788612 4.296801 6.344104 6.424782 37 H 6.863832 4.692770 5.909633 5.329508 7.510075 38 H 3.744430 5.590366 5.040452 5.599366 3.221508 39 H 4.668121 7.182933 3.363000 7.318875 4.213455 40 H 4.589901 8.502853 2.156405 9.959578 5.817659 41 H 5.635216 9.353974 2.137014 9.740757 5.274181 42 H 1.077115 6.822260 4.895842 8.238271 3.143541 43 H 7.510248 1.076282 9.768347 2.937915 8.440959 44 H 3.128000 8.504355 5.727431 8.732408 1.077059 45 H 9.000685 2.719387 11.276751 2.156606 9.518098 46 H 7.564548 4.027200 8.791923 2.139454 7.352995 47 H 10.826326 5.055558 13.115506 3.397028 10.980770 48 H 9.685642 5.882183 11.069389 3.398071 9.184752 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492604 8.367420 33 H 5.702811 5.015536 6.812527 6.246746 7.051519 34 H 6.926095 6.455770 8.163716 7.767769 8.539689 35 H 6.178049 4.575502 7.103523 5.757163 6.927186 36 H 7.653890 6.268778 8.694732 7.498255 8.630449 37 H 6.517028 5.459008 7.590407 6.699608 7.673552 38 H 6.893142 5.304439 7.759140 6.382779 7.540190 39 H 8.694827 6.926246 9.576350 7.996894 9.269820 40 H 11.122577 10.212846 12.353138 11.537437 12.547666 41 H 11.112820 9.388634 12.037282 10.458580 11.743549 42 H 9.189111 8.637149 10.351250 9.863205 10.662455 43 H 2.908363 4.307739 4.241352 5.305495 5.281464 44 H 9.823995 8.502004 10.603454 9.386378 10.405905 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369769 3.318823 0.000000 34 H 9.909667 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686478 0.000000 36 H 9.899624 2.502526 4.719790 4.512961 1.770743 37 H 8.970882 2.478217 4.894755 4.821677 1.768294 38 H 8.713021 4.021778 2.544817 3.482209 3.454301 39 H 10.416305 4.278375 4.487959 4.651812 3.448701 40 H 13.900923 4.516140 6.118427 4.701626 6.456236 41 H 12.881507 5.765942 6.551648 6.204196 5.486984 42 H 11.963678 4.685914 3.630386 2.540571 6.708076 43 H 6.614387 5.154723 4.596213 5.166081 5.904501 44 H 11.431914 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834557 5.859111 6.894155 6.664354 46 H 4.584628 5.546043 4.577651 5.998627 3.685707 47 H 2.667700 8.937592 7.673733 8.976674 8.131011 48 H 2.667345 8.015177 6.766176 8.330196 5.952836 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061484 4.608899 2.381228 0.000000 40 H 4.977969 6.181907 5.966549 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206977 6.988947 4.556931 5.337557 4.233708 43 H 6.830316 5.665805 6.565447 8.234394 9.341073 44 H 7.102098 8.264601 3.738403 4.569283 6.585296 45 H 7.989420 6.769478 7.382018 9.192546 11.158755 46 H 5.410825 4.803364 4.449097 5.924481 9.460456 47 H 9.689984 8.521359 8.766912 10.624880 13.251708 48 H 7.718175 7.075864 6.508144 7.981050 11.877267 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392852 7.468755 0.000000 44 H 5.468503 4.156261 9.291864 0.000000 45 H 11.550438 9.158514 2.244469 10.208039 0.000000 46 H 8.378247 8.119876 4.776449 7.796190 4.282053 47 H 13.082080 11.137501 4.688966 11.499846 2.448324 48 H 10.402030 10.321895 6.323702 9.439595 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900693 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189513746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791350501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 438. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2250 2035. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000635 -0.000003245 -0.000002035 2 9 0.000000400 -0.000003354 -0.000000816 3 9 0.000000117 -0.000000003 -0.000000536 4 8 -0.000000235 0.000001397 0.000000637 5 7 -0.000000534 -0.000001711 0.000002968 6 7 0.000000252 0.000000106 -0.000001373 7 7 -0.000000862 -0.000000189 0.000003927 8 7 -0.000000987 -0.000002207 0.000005075 9 7 -0.000000488 0.000004805 0.000000410 10 6 0.000000010 -0.000000302 0.000000019 11 6 0.000000484 -0.000000632 -0.000001816 12 6 -0.000000146 -0.000001839 0.000001328 13 6 0.000000048 -0.000000209 -0.000000124 14 6 0.000000597 0.000001021 -0.000003078 15 6 0.000000461 -0.000001036 -0.000001730 16 6 0.000000223 -0.000001729 -0.000000572 17 6 -0.000000116 0.000001407 0.000000160 18 6 0.000000403 -0.000000634 -0.000001385 19 6 0.000000266 -0.000001715 -0.000000699 20 6 -0.000000119 0.000001500 0.000000016 21 6 -0.000000613 -0.000002889 0.000003653 22 6 0.000000521 -0.000002474 -0.000001651 23 6 0.000000104 -0.000000068 -0.000000377 24 6 0.000000200 0.000000504 -0.000000991 25 6 -0.000001049 -0.000000524 0.000005195 26 6 0.000000137 -0.000000211 -0.000001053 27 6 -0.000000065 0.000002328 -0.000000490 28 6 0.000000070 0.000000850 -0.000000485 29 6 -0.000000357 0.000003461 -0.000000331 30 6 -0.000000248 0.000002713 -0.000000227 31 6 0.000000092 0.000004002 -0.000000086 32 1 0.000000646 -0.000001811 -0.000002397 33 1 -0.000000254 -0.000001627 0.000001652 34 1 0.000000036 -0.000003162 0.000000793 35 1 0.000000414 0.000002197 -0.000002589 36 1 0.000000605 0.000001327 -0.000003190 37 1 0.000000913 0.000000727 -0.000004428 38 1 -0.000000515 0.000001423 0.000001904 39 1 -0.000000276 0.000002607 0.000000465 40 1 0.000000419 -0.000002928 -0.000001017 41 1 -0.000000233 0.000002759 0.000000237 42 1 -0.000000389 -0.000004203 0.000003077 43 1 0.000000597 -0.000003406 -0.000001679 44 1 -0.000001383 0.000000430 0.000006217 45 1 0.000000417 -0.000001609 -0.000001361 46 1 -0.000000054 0.000002888 -0.000000547 47 1 0.000000175 0.000000365 -0.000000725 48 1 -0.000000315 0.000004897 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000033 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= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00229 0.00337 0.00380 0.00630 Eigenvalues --- 0.00838 0.01004 0.01298 0.01440 0.01611 Eigenvalues --- 0.01768 0.01870 0.01938 0.02120 0.02122 Eigenvalues --- 0.02180 0.02189 0.02211 0.02229 0.02233 Eigenvalues --- 0.02237 0.02244 0.02256 0.02277 0.02286 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02505 Eigenvalues --- 0.02542 0.02599 0.02764 0.03290 0.04041 Eigenvalues --- 0.04933 0.04984 0.05213 0.05503 0.05666 Eigenvalues --- 0.05678 0.05758 0.06000 0.06530 0.06565 Eigenvalues --- 0.07613 0.08307 0.08681 0.09356 0.12674 Eigenvalues --- 0.14812 0.15394 0.15589 0.15981 0.15994 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16012 Eigenvalues --- 0.16029 0.16056 0.16085 0.16563 0.17310 Eigenvalues --- 0.18118 0.19895 0.20311 0.21934 0.22180 Eigenvalues --- 0.22709 0.22867 0.23121 0.24008 0.24125 Eigenvalues --- 0.24339 0.24546 0.24761 0.24971 0.25078 Eigenvalues --- 0.25272 0.25902 0.26939 0.27120 0.27763 Eigenvalues --- 0.28628 0.29509 0.29803 0.30537 0.31994 Eigenvalues --- 0.33090 0.33488 0.34443 0.34914 0.34990 Eigenvalues --- 0.35019 0.35047 0.35308 0.35495 0.35890 Eigenvalues --- 0.35935 0.35952 0.35985 0.36021 0.36070 Eigenvalues --- 0.36152 0.36333 0.36503 0.36562 0.36938 Eigenvalues --- 0.37775 0.41609 0.42527 0.42853 0.43044 Eigenvalues --- 0.43601 0.44960 0.45499 0.46436 0.47019 Eigenvalues --- 0.47202 0.47441 0.48039 0.48240 0.48435 Eigenvalues --- 0.48651 0.49897 0.50152 0.51652 0.52489 Eigenvalues --- 0.53509 0.53762 0.56058 0.57488 0.61718 Eigenvalues --- 0.65830 0.66915 1.28660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.38478796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.57665085D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 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0.00000 0.00000 0.00000 -3.13957 D102 0.00743 -0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.019403D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746639 -1.564523 2.599852 2 9 0 -3.557528 -0.954972 1.730054 3 9 0 -6.923269 -0.957180 -1.512529 4 8 0 -0.782779 0.322850 -1.210364 5 7 0 -2.190325 1.985954 0.815415 6 7 0 1.565145 -1.041402 0.233797 7 7 0 -1.982463 2.729222 -0.292463 8 7 0 -3.806114 3.454687 0.810823 9 7 0 8.666808 0.761317 -1.745574 10 6 0 -1.503948 -0.181633 -0.113373 11 6 0 -0.863041 -1.543056 0.272766 12 6 0 -1.380812 0.814000 1.059577 13 6 0 -2.968587 -0.394118 -0.487054 14 6 0 -0.774469 -2.470785 -0.935622 15 6 0 0.493393 -1.361046 0.887103 16 6 0 -3.929601 -0.772999 0.443066 17 6 0 -3.407201 -0.213508 -1.795958 18 6 0 2.658295 -0.932631 1.062054 19 6 0 -5.260551 -0.968914 0.133969 20 6 0 -4.733953 -0.399603 -2.159419 21 6 0 -3.286131 2.421689 1.449392 22 6 0 2.398959 -1.179819 2.382901 23 6 0 -5.637160 -0.774511 -1.182780 24 6 0 3.955676 -0.572922 0.480647 25 6 0 -2.976488 3.597024 -0.247314 26 6 0 5.120975 -0.529066 1.253706 27 6 0 4.036772 -0.265032 -0.881351 28 6 0 6.333002 -0.185578 0.687555 29 6 0 5.244106 0.079079 -1.459191 30 6 0 6.400929 0.120990 -0.675755 31 6 0 7.650917 0.474414 -1.265746 32 1 0 -1.516420 -1.984717 1.025794 33 1 0 -0.338461 1.115729 1.145011 34 1 0 -1.705079 0.377090 1.998851 35 1 0 -0.101381 -2.047749 -1.676934 36 1 0 -1.756107 -2.607120 -1.386217 37 1 0 -0.393842 -3.444472 -0.632667 38 1 0 -1.026626 1.259010 -1.300800 39 1 0 -2.679425 0.074243 -2.539683 40 1 0 -5.971772 -1.258475 0.891803 41 1 0 -5.066936 -0.258620 -3.176653 42 1 0 -3.653601 1.968070 2.354584 43 1 0 3.073666 -1.158512 3.221173 44 1 0 -3.098469 4.356341 -1.001380 45 1 0 5.086144 -0.769558 2.306659 46 1 0 3.136937 -0.299040 -1.476881 47 1 0 7.227903 -0.155365 1.291803 48 1 0 5.297872 0.316032 -2.511870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518743 4.240062 6.279761 0.000000 5 N 4.941241 3.369697 6.040043 2.975044 0.000000 6 N 2.557699 5.337419 8.666598 3.075635 4.858675 7 N 5.852327 4.488284 6.284081 2.841199 1.350203 8 N 7.008612 4.511305 5.880407 4.799391 2.183568 9 N 9.328523 12.824197 15.686237 9.474882 11.222109 10 C 3.786702 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119261 6.344832 2.384895 3.809208 12 C 3.543426 2.883903 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954068 4.141128 6.358582 2.807125 4.993326 15 C 1.743286 4.157574 7.805652 2.977161 4.290675 16 C 5.210130 1.351995 3.580547 3.719840 3.282613 17 C 6.196997 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251654 9.921463 4.310580 5.664635 19 C 6.520863 2.334088 2.340026 4.850395 4.315310 20 C 7.351502 4.101269 2.349992 4.127278 4.583728 21 C 5.785903 3.399156 5.780873 4.212624 1.338873 22 C 1.710329 5.996374 10.105833 5.029217 5.791430 23 C 7.462259 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625957 11.066700 5.110272 6.665827 25 C 6.972059 4.996825 6.157809 4.057098 2.083985 26 C 4.692451 8.701995 12.365239 6.453813 7.744194 27 C 4.963107 8.060326 10.999998 4.866408 6.835401 28 C 6.063483 9.975037 13.459735 7.382068 8.796534 29 C 6.277297 9.418562 12.211538 6.036942 8.005046 30 C 6.748448 10.301285 13.393912 7.206400 8.916913 31 C 8.171240 11.689620 14.646407 8.435239 10.171825 32 H 2.788487 2.392170 6.060769 3.295982 4.032944 33 H 3.236936 3.872012 7.397240 2.524652 2.072517 34 H 3.184648 2.297435 6.429585 3.339557 2.055341 35 H 4.386747 4.974604 6.910465 2.510325 5.181337 36 H 4.820735 3.960537 5.425663 3.092412 5.111952 37 H 3.909487 4.667866 7.042314 3.831151 5.900324 38 H 5.131461 4.526949 6.302914 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892370 40 H 6.938886 2.573587 2.603255 5.817675 4.983121 41 H 8.298858 5.180636 2.589067 4.749569 5.408291 42 H 5.648140 2.990559 5.848279 4.863870 2.123803 43 H 2.442527 6.799823 11.062873 6.058475 6.586724 44 H 7.925299 5.990119 6.566877 4.655658 3.121571 45 H 4.421452 8.664867 12.603467 6.928713 7.922352 46 H 4.892313 7.451882 10.081773 3.977681 6.233421 47 H 6.760436 10.823907 14.448628 8.405983 9.670326 48 H 7.097881 9.900883 12.327855 6.218382 8.362569 6 7 8 9 10 6 N 0.000000 7 N 5.203852 0.000000 8 N 7.028385 2.251498 0.000000 9 N 7.589553 10.926626 13.013961 0.000000 10 C 3.206098 2.955355 4.401923 10.343961 0.000000 11 C 2.479771 4.452522 5.824828 10.010088 1.553492 12 C 3.578141 2.420345 3.594050 10.431985 1.543457 13 C 4.636090 3.281091 4.147196 11.760158 1.526418 14 C 2.980683 5.377079 6.881291 10.012003 2.539380 15 C 1.295235 4.924584 6.456226 8.845345 2.526131 16 C 5.505276 4.074052 4.245448 12.876870 2.557954 17 C 5.434109 3.598615 4.517753 12.113403 2.540567 18 C 1.375797 6.064694 7.816665 6.845032 4.389749 19 C 6.826811 4.960233 4.705504 14.159721 3.846174 20 C 6.768901 4.565716 4.953663 13.457317 3.829718 21 C 6.083219 2.197313 1.321075 12.483485 3.520752 22 C 2.309340 6.452521 7.902721 7.752306 4.739245 23 C 7.345143 5.140585 5.021285 14.397187 4.310287 24 C 2.448478 6.838373 8.750773 5.378756 5.505767 25 C 6.509447 1.320305 1.352107 12.076935 4.057655 26 C 3.734518 7.966549 9.785670 4.820135 6.773420 27 C 2.820505 6.748596 8.843677 4.820529 5.594313 28 C 4.865264 8.865859 10.773505 3.501910 7.877772 29 C 4.201956 7.785101 9.922407 3.501765 6.885886 30 C 5.056011 8.788120 10.840073 2.586260 7.930633 31 C 6.448484 9.941501 12.019056 1.159561 9.250401 32 H 3.318606 4.916931 5.905593 10.905013 2.132831 33 H 3.017820 2.715223 4.196072 9.464457 2.150591 34 H 3.977675 3.295389 3.911184 11.033784 2.194109 35 H 2.727808 5.317394 7.084546 9.207426 2.809682 36 H 4.013307 5.451979 6.765724 10.959592 2.750764 37 H 3.219183 6.383882 7.831070 10.051000 3.485416 38 H 3.790008 2.022843 4.123774 9.716387 1.926986 39 H 5.191650 3.547487 4.891086 11.394722 2.708173 40 H 7.568699 5.763575 5.187537 15.010774 4.704403 41 H 7.498561 5.172980 5.592700 13.845720 4.699414 42 H 6.386703 3.221632 2.148601 13.040707 3.915743 43 H 3.348696 7.281796 8.626862 7.722536 5.747003 44 H 7.239516 2.096557 2.144254 12.324762 4.891244 45 H 4.094886 8.304343 9.957611 5.620082 7.044965 46 H 2.438863 6.064773 8.217664 5.637023 4.838466 47 H 5.828487 9.780674 11.619524 3.483736 8.844232 48 H 4.828516 7.984518 10.186952 3.483565 7.229469 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054163 0.000000 15 C 1.500150 2.876320 3.848189 2.482201 0.000000 16 C 3.166351 3.065123 1.390044 3.839026 4.483954 17 C 3.538371 3.649124 1.392205 3.573060 4.871375 18 C 3.659973 4.400581 5.861018 4.259165 2.213808 19 C 4.437003 4.368971 2.443187 4.850214 5.816257 20 C 4.712427 4.803990 2.431738 4.633032 6.126239 21 C 4.793226 2.523263 3.432116 5.994417 5.376807 22 C 3.901955 4.473608 6.137142 4.769678 2.429288 23 C 5.049900 5.066363 2.783885 5.155987 6.497085 24 C 4.919798 5.544080 6.993842 5.289799 3.574039 25 C 5.581897 3.464011 3.998344 6.491607 6.157064 26 C 6.148078 6.641893 8.275836 6.581769 4.716047 27 C 5.193603 5.855061 7.017634 5.293046 4.109041 28 C 7.334701 7.787201 9.377780 7.640223 5.960082 29 C 6.551964 7.125576 8.283555 6.557375 5.490749 30 C 7.512257 8.002946 9.385562 7.633555 6.287920 31 C 8.883957 9.332448 10.683378 8.931422 7.696351 32 H 1.090422 2.802204 2.632015 2.152651 2.108921 33 H 2.846952 1.088502 3.443957 4.169199 2.625436 34 H 2.715761 1.085484 2.893257 4.193752 3.015025 35 H 2.153178 4.161135 3.517269 1.086992 2.720222 36 H 2.163798 4.222181 2.678802 1.088685 3.432336 37 H 2.157624 4.687471 3.994393 1.088450 2.727188 38 H 3.217833 2.427934 2.676981 3.756103 3.736585 39 H 3.718169 3.897218 2.125150 3.560764 4.885662 40 H 5.153962 5.039862 3.415769 5.641023 6.465980 41 H 5.587576 5.716963 3.413997 5.323643 6.974719 42 H 4.944613 2.859107 3.758202 6.230433 5.516709 43 H 4.933420 5.329697 7.130502 5.814563 3.485213 44 H 6.436107 4.443655 4.779986 7.212139 7.011159 45 H 6.334653 6.773802 8.533726 6.910379 4.843383 46 H 4.539677 5.299296 6.185969 4.506499 3.701973 47 H 8.272092 8.666232 10.353248 8.623256 6.853545 48 H 7.011937 7.589995 8.540406 6.864708 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618837 6.743561 0.000000 19 C 1.380345 2.780317 7.973128 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410686 4.182250 6.836497 4.138219 4.804101 22 C 6.631677 7.218595 1.368574 7.985629 8.492340 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887905 7.715185 1.466500 9.231243 9.083481 25 C 4.525721 4.135694 7.347313 5.119581 4.766325 26 C 9.090081 9.062550 2.502876 10.450998 10.430042 27 C 8.091676 7.500127 2.474412 9.379049 8.864377 28 C 10.282308 10.051875 3.768529 11.633166 11.429285 29 C 9.407524 8.662802 3.750553 10.676341 10.014045 30 C 10.429325 9.877559 4.258803 11.740258 11.245348 31 C 11.772191 11.092175 5.685482 13.067073 12.447793 32 H 2.762476 3.830734 4.305397 3.980668 4.796945 33 H 4.117804 4.453464 3.630868 5.440121 5.704020 34 H 2.948164 4.200786 4.651020 4.234489 5.202743 35 H 4.557923 3.782467 4.044917 5.573176 4.940637 36 H 3.381472 2.936559 5.318353 4.156418 3.786626 37 H 4.560215 4.568666 4.300810 5.513708 5.517133 38 H 3.949354 2.842645 4.895407 4.994831 4.151204 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637894 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353139 4.695423 7.065744 4.017374 5.210495 43 H 7.544020 8.250229 2.210283 8.889654 9.512393 44 H 5.393268 4.648676 8.085253 5.858495 5.160898 45 H 9.206338 9.448681 2.733146 10.574234 10.794305 46 H 7.338038 6.552471 2.660212 8.576793 7.901068 47 H 11.206771 11.074434 4.640932 12.568370 12.452171 48 H 9.750071 8.750499 4.615134 10.960467 10.063491 21 22 23 24 25 21 C 0.000000 22 C 6.794302 0.000000 23 C 4.761445 8.800998 0.000000 24 C 7.896198 2.531850 9.738076 0.000000 25 C 2.087128 7.657134 5.202364 8.122394 0.000000 26 C 8.912052 3.017935 11.033321 1.399094 9.211221 27 C 8.140992 3.764919 9.692028 1.398718 8.031395 28 C 9.995297 4.397660 12.129706 2.417545 10.092011 29 C 9.311961 4.943820 10.918194 2.418290 9.023455 30 C 10.180796 5.202235 12.081994 2.792497 10.010112 31 C 11.436034 6.605466 13.346898 4.219195 11.123382 32 H 4.767360 4.221350 4.829378 5.677516 5.908336 33 H 3.238354 3.780923 6.088336 4.661817 3.880024 34 H 2.642350 4.406199 5.187506 5.937307 4.126708 35 H 6.316045 4.846367 5.701769 4.825970 6.494114 36 H 5.972484 5.788610 4.296791 6.344100 6.424783 37 H 6.863829 4.692766 5.909627 5.329501 7.510075 38 H 3.744429 5.590364 5.040453 5.599362 3.221507 39 H 4.668116 7.182930 3.363000 7.318865 4.213453 40 H 4.589899 8.502864 2.156405 9.959581 5.817662 41 H 5.635212 9.353974 2.137014 9.740747 5.274181 42 H 1.077115 6.822279 4.895835 8.238288 3.143541 43 H 7.510264 1.076282 9.768354 2.937915 8.440965 44 H 3.128000 8.504360 5.727435 8.732411 1.077059 45 H 9.000775 2.719392 11.276766 2.156605 9.518186 46 H 7.564472 4.027196 8.791891 2.139454 7.352899 47 H 10.826401 5.055561 13.115516 3.397028 10.980843 48 H 9.685582 5.882181 11.069358 3.398071 9.184670 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118208 8.060071 7.492604 8.367418 33 H 5.702859 5.015507 6.812568 6.246724 7.051529 34 H 6.926137 6.455753 8.163752 7.767756 8.539700 35 H 6.178030 4.575516 7.103505 5.757172 6.927180 36 H 7.653871 6.268789 8.694715 7.498264 8.630444 37 H 6.516993 5.459032 7.590376 6.699627 7.673545 38 H 6.893164 5.304398 7.759157 6.382742 7.540182 39 H 8.694827 6.926217 9.576347 7.996863 9.269802 40 H 11.122591 10.212833 12.353149 11.537423 12.547664 41 H 11.112819 9.388608 12.037276 10.458551 11.743531 42 H 9.189168 8.637122 10.351301 9.863182 10.662469 43 H 2.908368 4.307736 4.241355 5.305492 5.281463 44 H 9.824046 8.501951 10.603499 9.386326 10.405902 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369778 3.318820 0.000000 34 H 9.909678 2.561360 1.772647 0.000000 35 H 8.162628 3.051402 4.245842 4.686480 0.000000 36 H 9.899619 2.502525 4.719792 4.512958 1.770743 37 H 8.970875 2.478218 4.894757 4.821677 1.768294 38 H 8.713011 4.021778 2.544817 3.482209 3.454303 39 H 10.416286 4.278379 4.487959 4.651812 3.448695 40 H 13.900920 4.516142 6.118428 4.701627 6.456226 41 H 12.881486 5.765946 6.551648 6.204196 5.486973 42 H 11.963692 4.685910 3.630387 2.540572 6.708071 43 H 6.614387 5.154725 4.596219 5.166096 5.904500 44 H 11.431909 6.842611 4.767201 5.174685 7.102907 45 H 4.570296 6.834551 5.859187 6.894219 6.664323 46 H 4.584629 5.546046 4.577584 5.998582 3.685744 47 H 2.667700 8.937588 7.673792 8.976725 8.130985 48 H 2.667346 8.015179 6.766132 8.330165 5.952857 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935276 4.792657 0.000000 39 H 3.061488 4.608900 2.381228 0.000000 40 H 4.977956 6.181900 5.966549 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493338 4.286114 42 H 6.206967 6.988942 4.556929 5.337551 4.233703 43 H 6.830315 5.665802 6.565443 8.234391 9.341086 44 H 7.102100 8.264602 3.738402 4.569282 6.585300 45 H 7.989390 6.769421 7.382060 9.192557 11.158779 46 H 5.410853 4.803420 4.449020 5.924437 9.460431 47 H 9.689960 8.521315 8.766943 10.624884 13.251727 48 H 7.718194 7.075903 6.508084 7.981008 11.877244 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392852 7.468776 0.000000 44 H 5.468504 4.156261 9.291868 0.000000 45 H 11.550446 9.158606 2.244480 10.208127 0.000000 46 H 8.378209 8.119811 4.776443 7.796086 4.282053 47 H 13.082080 11.137577 4.688972 11.499919 2.448325 48 H 10.401990 10.321845 6.323698 9.439503 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189129144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790965875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3104. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3104. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2328 2221. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000625 -0.000003255 -0.000002003 2 9 0.000000362 -0.000003318 -0.000000864 3 9 0.000000112 0.000000007 -0.000000511 4 8 -0.000000221 0.000001367 0.000000637 5 7 -0.000000462 -0.000001722 0.000002990 6 7 0.000000425 0.000000256 -0.000001388 7 7 -0.000000897 -0.000000286 0.000003910 8 7 -0.000000887 -0.000002147 0.000005069 9 7 -0.000000362 0.000004880 0.000000357 10 6 0.000000026 -0.000000297 -0.000000018 11 6 0.000000345 -0.000000497 -0.000001865 12 6 -0.000000180 -0.000001759 0.000001365 13 6 -0.000000008 -0.000000215 -0.000000206 14 6 0.000000624 0.000000958 -0.000003138 15 6 0.000000549 -0.000001109 -0.000001693 16 6 0.000000265 -0.000001768 -0.000000406 17 6 -0.000000125 0.000001398 0.000000161 18 6 0.000000140 -0.000000693 -0.000001342 19 6 0.000000290 -0.000001705 -0.000000641 20 6 -0.000000083 0.000001493 0.000000029 21 6 -0.000000593 -0.000002950 0.000003603 22 6 0.000000541 -0.000002538 -0.000001656 23 6 0.000000062 -0.000000044 -0.000000518 24 6 0.000000168 0.000000492 -0.000000964 25 6 -0.000001159 -0.000000502 0.000005238 26 6 0.000000394 -0.000000169 -0.000001035 27 6 0.000000028 0.000002360 -0.000000734 28 6 0.000000068 0.000000977 -0.000000880 29 6 0.000000052 0.000003452 -0.000000072 30 6 -0.000000063 0.000002802 -0.000000350 31 6 -0.000000638 0.000003746 0.000000251 32 1 0.000000637 -0.000001815 -0.000002348 33 1 -0.000000220 -0.000001640 0.000001651 34 1 0.000000025 -0.000003204 0.000000787 35 1 0.000000430 0.000002216 -0.000002594 36 1 0.000000603 0.000001338 -0.000003177 37 1 0.000000921 0.000000722 -0.000004417 38 1 -0.000000502 0.000001409 0.000001920 39 1 -0.000000276 0.000002588 0.000000482 40 1 0.000000401 -0.000002925 -0.000001003 41 1 -0.000000243 0.000002756 0.000000253 42 1 -0.000000401 -0.000004186 0.000003093 43 1 0.000000577 -0.000003382 -0.000001694 44 1 -0.000001374 0.000000427 0.000006211 45 1 0.000000396 -0.000001603 -0.000001339 46 1 -0.000000097 0.000002854 -0.000000539 47 1 0.000000091 0.000000377 -0.000000727 48 1 -0.000000365 0.000004861 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000046 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= -1.73D-11 DEPred=-1.02D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00241 0.00342 0.00377 0.00631 Eigenvalues --- 0.00836 0.01003 0.01308 0.01434 0.01611 Eigenvalues --- 0.01753 0.01871 0.01946 0.02120 0.02123 Eigenvalues --- 0.02180 0.02189 0.02209 0.02228 0.02233 Eigenvalues --- 0.02239 0.02244 0.02257 0.02277 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02543 0.02600 0.02763 0.03294 0.04044 Eigenvalues --- 0.04932 0.04994 0.05209 0.05494 0.05644 Eigenvalues --- 0.05674 0.05754 0.06000 0.06494 0.06564 Eigenvalues --- 0.07610 0.08299 0.08670 0.09359 0.12637 Eigenvalues --- 0.14787 0.15411 0.15590 0.15980 0.15995 Eigenvalues --- 0.15997 0.16002 0.16003 0.16008 0.16010 Eigenvalues --- 0.16025 0.16056 0.16085 0.16540 0.17319 Eigenvalues --- 0.18135 0.19924 0.20384 0.21949 0.22188 Eigenvalues --- 0.22722 0.22863 0.23123 0.24011 0.24096 Eigenvalues --- 0.24337 0.24567 0.24760 0.24974 0.25078 Eigenvalues --- 0.25277 0.25903 0.26939 0.27096 0.27744 Eigenvalues --- 0.28635 0.29516 0.29837 0.30629 0.31966 Eigenvalues --- 0.33106 0.33470 0.34441 0.34926 0.34995 Eigenvalues --- 0.35027 0.35045 0.35312 0.35504 0.35887 Eigenvalues --- 0.35934 0.35948 0.35984 0.36026 0.36065 Eigenvalues --- 0.36151 0.36336 0.36495 0.36560 0.36942 Eigenvalues --- 0.37809 0.41684 0.42708 0.42848 0.43039 Eigenvalues --- 0.43608 0.44968 0.45541 0.46399 0.46997 Eigenvalues --- 0.47146 0.47470 0.48009 0.48221 0.48434 Eigenvalues --- 0.48644 0.49895 0.50165 0.51658 0.52489 Eigenvalues --- 0.53522 0.53772 0.56064 0.57488 0.61730 Eigenvalues --- 0.65823 0.66914 1.28621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.46628890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.01407138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 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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=-9.568007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564552 2.599836 2 9 0 -3.557522 -0.954969 1.730056 3 9 0 -6.923280 -0.957158 -1.512508 4 8 0 -0.782783 0.322844 -1.210377 5 7 0 -2.190311 1.985948 0.815416 6 7 0 1.565142 -1.041407 0.233788 7 7 0 -1.982457 2.729215 -0.292464 8 7 0 -3.806089 3.454692 0.810845 9 7 0 8.666807 0.761340 -1.745552 10 6 0 -1.503949 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272750 12 6 0 -1.380801 0.813990 1.059569 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774473 -2.470789 -0.935643 15 6 0 0.493390 -1.361061 0.887089 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407211 -0.213505 -1.795957 18 6 0 2.658290 -0.932640 1.062047 19 6 0 -5.260554 -0.968902 0.133980 20 6 0 -4.733965 -0.399594 -2.159411 21 6 0 -3.286106 2.421689 1.449406 22 6 0 2.398952 -1.179840 2.382892 23 6 0 -5.637169 -0.774497 -1.182767 24 6 0 3.955672 -0.572923 0.480646 25 6 0 -2.976476 3.597024 -0.247303 26 6 0 5.120958 -0.529011 1.253722 27 6 0 4.036783 -0.265081 -0.881362 28 6 0 6.332987 -0.185517 0.687576 29 6 0 5.244117 0.079034 -1.459196 30 6 0 6.400927 0.121000 -0.675745 31 6 0 7.650916 0.474431 -1.265730 32 1 0 -1.516424 -1.984728 1.025776 33 1 0 -0.338447 1.115715 1.144997 34 1 0 -1.705063 0.377079 1.998844 35 1 0 -0.101383 -2.047751 -1.676952 36 1 0 -1.756111 -2.607118 -1.386239 37 1 0 -0.393850 -3.444478 -0.632692 38 1 0 -1.026628 1.259004 -1.300810 39 1 0 -2.679437 0.074242 -2.539686 40 1 0 -5.971772 -1.258459 0.891819 41 1 0 -5.066953 -0.258609 -3.176643 42 1 0 -3.653569 1.968073 2.354602 43 1 0 3.073657 -1.158542 3.221165 44 1 0 -3.098460 4.356343 -1.001367 45 1 0 5.086117 -0.769459 2.306684 46 1 0 3.136957 -0.299131 -1.476904 47 1 0 7.227877 -0.155260 1.291837 48 1 0 5.297893 0.315949 -2.511884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941239 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666601 3.075637 4.858662 7 N 5.852330 4.488277 6.284074 2.841198 1.350203 8 N 7.008607 4.511302 5.880415 4.799395 2.183568 9 N 9.328523 12.824188 15.686248 9.474885 11.222087 10 C 3.786703 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543425 2.883901 6.361732 2.398230 1.445131 13 C 4.970080 2.361563 4.124093 2.411427 2.822563 14 C 3.954066 4.141138 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282611 17 C 6.196995 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664619 19 C 6.520854 2.334088 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583730 21 C 5.785896 3.399154 5.780881 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029222 5.791419 23 C 7.462251 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066703 5.110275 6.665808 25 C 6.972059 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701974 12.365235 6.453805 7.744146 27 C 4.963109 8.060329 11.000013 4.866428 6.835414 28 C 6.063483 9.975018 13.459733 7.382061 8.796488 29 C 6.277299 9.418563 12.211556 6.036959 8.005054 30 C 6.748449 10.301276 13.393921 7.206404 8.916892 31 C 8.171241 11.689610 14.646417 8.435243 10.171804 32 H 2.788483 2.392174 6.060766 3.295981 4.032945 33 H 3.236941 3.872011 7.397240 2.524651 2.072517 34 H 3.184640 2.297434 6.429586 3.339557 2.055341 35 H 4.386745 4.974613 6.910479 2.510322 5.181337 36 H 4.820733 3.960552 5.425675 3.092405 5.111954 37 H 3.909484 4.667875 7.042322 3.831149 5.900324 38 H 5.131467 4.526947 6.302913 0.971615 2.522106 39 H 6.390484 4.478951 4.486545 2.329412 3.892374 40 H 6.938874 2.573587 2.603255 5.817675 4.983118 41 H 8.298854 5.180636 2.589067 4.749569 5.408294 42 H 5.648128 2.990561 5.848293 4.863874 2.123803 43 H 2.442526 6.799808 11.062865 6.058482 6.586715 44 H 7.925301 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664838 12.603456 6.928697 7.922282 46 H 4.892316 7.451897 10.081798 3.977719 6.233466 47 H 6.760436 10.823881 14.448621 8.405970 9.670264 48 H 7.097882 9.900892 12.327881 6.218407 8.362597 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926611 13.013933 0.000000 10 C 3.206095 2.955353 4.401926 10.343958 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578128 2.420345 3.594050 10.431966 1.543457 13 C 4.636090 3.281086 4.147202 11.760160 1.526418 14 C 2.980688 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505275 4.074045 4.245450 12.876869 2.557954 17 C 5.434113 3.598613 4.517764 12.113413 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389746 19 C 6.826811 4.960226 4.705507 14.159724 3.846174 20 C 6.768905 4.565712 4.953675 13.457331 3.829718 21 C 6.083205 2.197313 1.321075 12.483456 3.520755 22 C 2.309340 6.452518 7.902706 7.752306 4.739243 23 C 7.345145 5.140579 5.021293 14.397196 4.310287 24 C 2.448479 6.838362 8.750752 5.378756 5.505763 25 C 6.509439 1.320305 1.352107 12.076916 4.057656 26 C 3.734520 7.966508 9.785612 4.820135 6.773406 27 C 2.820504 6.748619 8.843694 4.820529 5.594324 28 C 4.865265 8.865819 10.773448 3.501910 7.877760 29 C 4.201956 7.785120 9.922418 3.501764 6.885895 30 C 5.056012 8.788107 10.840048 2.586259 7.930631 31 C 6.448484 9.941488 12.019030 1.159561 9.250398 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017802 2.715225 4.196071 9.464432 2.150590 34 H 3.977659 3.295389 3.911184 11.033760 2.194109 35 H 2.727813 5.317391 7.084551 9.207435 2.809682 36 H 4.013310 5.451974 6.765732 10.959600 2.750763 37 H 3.219191 6.383879 7.831075 10.051014 3.485416 38 H 3.790007 2.022842 4.123777 9.716386 1.926985 39 H 5.191655 3.547488 4.891099 11.394736 2.708172 40 H 7.568698 5.763566 5.187536 15.010773 4.704404 41 H 7.498567 5.172977 5.592714 13.845739 4.699414 42 H 6.386687 3.221632 2.148601 13.040673 3.915748 43 H 3.348696 7.281795 8.626847 7.722536 5.747001 44 H 7.239510 2.096557 2.144254 12.324747 4.891244 45 H 4.094890 8.304279 9.957526 5.620081 7.044943 46 H 2.438861 6.064831 8.217717 5.637022 4.838491 47 H 5.828489 9.780617 11.619446 3.483735 8.844213 48 H 4.828515 7.984559 10.186988 3.483564 7.229485 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473598 6.137138 4.769680 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919799 5.544062 6.993842 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148081 6.641854 8.275826 6.581787 4.716049 27 C 5.193603 5.855068 7.017647 5.293040 4.109041 28 C 7.334703 7.787163 9.377771 7.640241 5.960083 29 C 6.551966 7.125579 8.283567 6.557372 5.490749 30 C 7.512259 8.002927 9.385563 7.633563 6.287921 31 C 8.883958 9.332428 10.683380 8.931430 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718166 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933419 5.329688 7.130498 5.814563 3.485212 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334657 6.773746 8.533708 6.910407 4.843386 46 H 4.539677 5.299327 6.185994 4.506478 3.701973 47 H 8.272094 8.666183 10.353234 8.623279 6.853546 48 H 7.011937 7.590012 8.540425 6.864697 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836477 4.138224 4.804112 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715190 1.466500 9.231240 9.083487 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090066 9.062547 2.502876 10.450986 10.430040 27 C 8.091685 7.500145 2.474412 9.379059 8.864396 28 C 10.282296 10.051874 3.768530 11.633157 11.429286 29 C 9.407532 8.662820 3.750553 10.676352 10.014065 30 C 10.429323 9.877568 4.258804 11.740259 11.245359 31 C 11.772189 11.092185 5.685482 13.067075 12.447805 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453464 3.630850 5.440121 5.704020 34 H 2.948164 4.200787 4.651000 4.234489 5.202745 35 H 4.557933 3.782475 4.044921 5.573189 4.940648 36 H 3.381485 2.936559 5.318357 4.156434 3.786631 37 H 4.560222 4.568667 4.300818 5.513717 5.517136 38 H 3.949353 2.842645 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065720 4.017385 5.210510 43 H 7.544010 8.250228 2.210283 8.889643 9.512390 44 H 5.393263 4.648679 8.085245 5.858489 5.160899 45 H 9.206316 9.448671 2.733147 10.574215 10.794296 46 H 7.338057 6.552500 2.660212 8.576813 7.901096 47 H 11.206753 11.074428 4.640932 12.568355 12.452167 48 H 9.750087 8.750526 4.615134 10.960485 10.063519 21 22 23 24 25 21 C 0.000000 22 C 6.794284 0.000000 23 C 4.761453 8.800992 0.000000 24 C 7.896173 2.531850 9.738079 0.000000 25 C 2.087129 7.657127 5.202363 8.122379 0.000000 26 C 8.911995 3.017934 11.033315 1.399095 9.211172 27 C 8.141002 3.764921 9.692042 1.398718 8.031419 28 C 9.995242 4.397659 12.129703 2.417546 10.091963 29 C 9.311966 4.943821 10.918210 2.418290 9.023474 30 C 10.180769 5.202235 12.082001 2.792498 10.010095 31 C 11.436006 6.605466 13.346906 4.219195 11.123364 32 H 4.767363 4.221348 4.829375 5.677517 5.908337 33 H 3.238353 3.780914 6.088336 4.661794 3.880025 34 H 2.642350 4.406181 5.187508 5.937285 4.126708 35 H 6.316049 4.846368 5.701783 4.825976 6.494116 36 H 5.972493 5.788611 4.296803 6.344105 6.424784 37 H 6.863833 4.692769 5.909634 5.329512 7.510076 38 H 3.744432 5.590368 5.040452 5.599362 3.221509 39 H 4.668128 7.182933 3.363000 7.318873 4.213461 40 H 4.589901 8.502852 2.156405 9.959576 5.817655 41 H 5.635224 9.353974 2.137014 9.740756 5.274186 42 H 1.077115 6.822255 4.895849 8.238260 3.143541 43 H 7.510245 1.076282 9.768347 2.937915 8.440959 44 H 3.128000 8.504356 5.727431 8.732400 1.077059 45 H 9.000694 2.719389 11.276753 2.156606 9.518111 46 H 7.564516 4.027199 8.791915 2.139454 7.352959 47 H 10.826326 5.055560 13.115507 3.397028 10.980774 48 H 9.685608 5.882183 11.069382 3.398071 9.184714 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492604 8.367420 33 H 5.702811 5.015512 6.812523 6.246723 7.051505 34 H 6.926094 6.455753 8.163711 7.767752 8.539677 35 H 6.178047 4.575510 7.103521 5.757170 6.927188 36 H 7.653888 6.268784 8.694731 7.498261 8.630452 37 H 6.517025 5.459021 7.590406 6.699621 7.673558 38 H 6.893145 5.304422 7.759139 6.382762 7.540181 39 H 8.694827 6.926239 9.576350 7.996886 9.269815 40 H 11.122577 10.212841 12.353137 11.537431 12.547663 41 H 11.112821 9.388629 12.037282 10.458575 11.743546 42 H 9.189108 8.637126 10.351243 9.863181 10.662438 43 H 2.908365 4.307739 4.241354 5.305495 5.281464 44 H 9.823999 8.501979 10.603453 9.386350 10.405889 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369753 3.318823 0.000000 34 H 9.909655 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478217 4.894753 4.821677 1.768294 38 H 8.713010 4.021778 2.544817 3.482209 3.454301 39 H 10.416300 4.278373 4.487960 4.651814 3.448699 40 H 13.900918 4.516142 6.118427 4.701627 6.456240 41 H 12.881503 5.765940 6.551649 6.204198 5.486983 42 H 11.963659 4.685916 3.630385 2.540571 6.708077 43 H 6.614388 5.154722 4.596213 5.166078 5.904501 44 H 11.431895 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834556 5.859121 6.894160 6.664349 46 H 4.584628 5.546043 4.577618 5.998603 3.685721 47 H 2.667699 8.937591 7.673734 8.976673 8.131007 48 H 2.667345 8.015177 6.766146 8.330174 5.952845 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061480 4.608896 2.381230 0.000000 40 H 4.977974 6.181911 5.966548 4.938703 0.000000 41 H 4.436521 6.201559 4.705968 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337564 4.233711 43 H 6.830315 5.665803 6.565449 8.234395 9.341072 44 H 7.102099 8.264602 3.738404 4.569289 6.585292 45 H 7.989415 6.769469 7.382027 9.192550 11.158758 46 H 5.410835 4.803385 4.449071 5.924470 9.460449 47 H 9.689981 8.521355 8.766915 10.624881 13.251709 48 H 7.718184 7.075882 6.508119 7.981039 11.877260 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392852 7.468750 0.000000 44 H 5.468507 4.156261 9.291866 0.000000 45 H 11.550441 9.158520 2.244473 10.208054 0.000000 46 H 8.378239 8.119846 4.776448 7.796153 4.282053 47 H 13.082081 11.137499 4.688969 11.499851 2.448324 48 H 10.402022 10.321864 6.323702 9.439555 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192256359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794093121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 855. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3221 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 855. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000702 -0.000003238 -0.000002213 2 9 0.000000431 -0.000003358 -0.000000826 3 9 0.000000096 -0.000000002 -0.000000540 4 8 -0.000000258 0.000001399 0.000000624 5 7 -0.000000543 -0.000001706 0.000002770 6 7 0.000000001 -0.000000005 -0.000001476 7 7 -0.000000850 -0.000000251 0.000004257 8 7 -0.000001186 -0.000002052 0.000005073 9 7 -0.000000326 0.000004832 0.000000326 10 6 -0.000000018 -0.000000277 0.000000131 11 6 0.000000592 -0.000000675 -0.000001729 12 6 -0.000000202 -0.000001738 0.000001335 13 6 0.000000009 -0.000000251 -0.000000087 14 6 0.000000586 0.000001042 -0.000003060 15 6 0.000000194 -0.000001001 -0.000001677 16 6 0.000000213 -0.000001694 -0.000000770 17 6 -0.000000029 0.000001388 0.000000269 18 6 0.000000655 -0.000000596 -0.000001213 19 6 0.000000350 -0.000001696 -0.000000672 20 6 -0.000000144 0.000001496 -0.000000022 21 6 -0.000000353 -0.000003020 0.000003685 22 6 0.000000495 -0.000002474 -0.000001582 23 6 0.000000092 -0.000000092 -0.000000274 24 6 0.000000231 0.000000513 -0.000001041 25 6 -0.000000984 -0.000000608 0.000005067 26 6 0.000000216 -0.000000210 -0.000001024 27 6 -0.000000050 0.000002366 -0.000000571 28 6 0.000000119 0.000000864 -0.000000605 29 6 -0.000000304 0.000003493 -0.000000286 30 6 -0.000000024 0.000002747 -0.000000273 31 6 -0.000000370 0.000003916 0.000000139 32 1 0.000000676 -0.000001798 -0.000002448 33 1 -0.000000323 -0.000001639 0.000001670 34 1 0.000000070 -0.000003110 0.000000718 35 1 0.000000408 0.000002176 -0.000002604 36 1 0.000000628 0.000001326 -0.000003190 37 1 0.000000905 0.000000725 -0.000004442 38 1 -0.000000519 0.000001418 0.000001872 39 1 -0.000000283 0.000002616 0.000000455 40 1 0.000000419 -0.000002922 -0.000001034 41 1 -0.000000245 0.000002760 0.000000196 42 1 -0.000000414 -0.000004194 0.000003088 43 1 0.000000639 -0.000003422 -0.000001673 44 1 -0.000001402 0.000000454 0.000006204 45 1 0.000000395 -0.000001646 -0.000001341 46 1 -0.000000061 0.000002911 -0.000000546 47 1 0.000000123 0.000000325 -0.000000726 48 1 -0.000000354 0.000004911 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000069 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 3.00D-11 DEPred=-9.57D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00256 0.00339 0.00382 0.00630 Eigenvalues --- 0.00843 0.01004 0.01299 0.01473 0.01612 Eigenvalues --- 0.01772 0.01872 0.01941 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02210 0.02231 0.02232 Eigenvalues --- 0.02238 0.02243 0.02256 0.02283 0.02287 Eigenvalues --- 0.02301 0.02317 0.02321 0.02334 0.02506 Eigenvalues --- 0.02542 0.02614 0.02765 0.03294 0.04041 Eigenvalues --- 0.04908 0.04979 0.05210 0.05517 0.05663 Eigenvalues --- 0.05685 0.05757 0.06012 0.06509 0.06551 Eigenvalues --- 0.07593 0.08295 0.08670 0.09341 0.12648 Eigenvalues --- 0.14797 0.15330 0.15589 0.15983 0.15989 Eigenvalues --- 0.15997 0.16002 0.16003 0.16009 0.16011 Eigenvalues --- 0.16025 0.16060 0.16085 0.16566 0.17330 Eigenvalues --- 0.18119 0.19838 0.20362 0.21888 0.22154 Eigenvalues --- 0.22687 0.22857 0.23095 0.23982 0.24102 Eigenvalues --- 0.24367 0.24506 0.24763 0.24975 0.25078 Eigenvalues --- 0.25268 0.25900 0.26963 0.27147 0.27741 Eigenvalues --- 0.28642 0.29492 0.29834 0.30462 0.31931 Eigenvalues --- 0.33120 0.33429 0.34443 0.34907 0.34993 Eigenvalues --- 0.35021 0.35051 0.35306 0.35508 0.35892 Eigenvalues --- 0.35936 0.35950 0.35982 0.36023 0.36071 Eigenvalues --- 0.36150 0.36334 0.36493 0.36556 0.36948 Eigenvalues --- 0.37814 0.41733 0.42679 0.42810 0.43043 Eigenvalues --- 0.43604 0.44962 0.45397 0.46431 0.46847 Eigenvalues --- 0.47126 0.47434 0.47958 0.48237 0.48422 Eigenvalues --- 0.48724 0.49857 0.50200 0.51695 0.52499 Eigenvalues --- 0.53543 0.53765 0.56045 0.57477 0.61669 Eigenvalues --- 0.65808 0.66871 1.28675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-8.91316339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26344 0.73656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 0.00000 2.49502 R13 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0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.255285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599843 2 9 0 -3.557523 -0.954957 1.730060 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782780 0.322834 -1.210378 5 7 0 -2.190307 1.985952 0.815405 6 7 0 1.565141 -1.041408 0.233794 7 7 0 -1.982451 2.729212 -0.292479 8 7 0 -3.806083 3.454698 0.810824 9 7 0 8.666797 0.761359 -1.745555 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272759 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774475 -2.470797 -0.935629 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407208 -0.213516 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260554 -0.968898 0.133983 20 6 0 -4.733962 -0.399605 -2.159411 21 6 0 -3.286102 2.421697 1.449392 22 6 0 2.398954 -1.179844 2.382897 23 6 0 -5.637168 -0.774501 -1.182766 24 6 0 3.955670 -0.572923 0.480649 25 6 0 -2.976469 3.597023 -0.247323 26 6 0 5.120966 -0.529058 1.253713 27 6 0 4.036768 -0.265031 -0.881349 28 6 0 6.332992 -0.185559 0.687565 29 6 0 5.244100 0.079090 -1.459184 30 6 0 6.400921 0.121010 -0.675745 31 6 0 7.650907 0.474446 -1.265731 32 1 0 -1.516426 -1.984724 1.025786 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705062 0.377088 1.998842 35 1 0 -0.101383 -2.047765 -1.676940 36 1 0 -1.756112 -2.607127 -1.386226 37 1 0 -0.393854 -3.444486 -0.632673 38 1 0 -1.026624 1.258994 -1.300817 39 1 0 -2.679433 0.074225 -2.539688 40 1 0 -5.971773 -1.258449 0.891822 41 1 0 -5.066949 -0.258626 -3.176645 42 1 0 -3.653566 1.968086 2.354590 43 1 0 3.073660 -1.158544 3.221169 44 1 0 -3.098452 4.356337 -1.001392 45 1 0 5.086134 -0.769550 2.306665 46 1 0 3.136935 -0.299046 -1.476881 47 1 0 7.227891 -0.155338 1.291816 48 1 0 5.297868 0.316044 -2.511863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941248 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858658 7 N 5.852339 4.488276 6.284075 2.841198 1.350203 8 N 7.008617 4.511300 5.880415 4.799395 2.183568 9 N 9.328522 12.824182 15.686239 9.474873 11.222069 10 C 3.786708 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822564 14 C 3.954063 4.141138 6.358590 2.807121 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251645 9.921462 4.310583 5.664619 19 C 6.520858 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583732 21 C 5.785906 3.399153 5.780882 4.212627 1.338873 22 C 1.710329 5.996365 10.105829 5.029225 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625946 11.066700 5.110271 6.665803 25 C 6.972068 4.996818 6.157808 4.057100 2.083985 26 C 4.692451 8.701981 12.365237 6.453812 7.744165 27 C 4.963108 8.060317 11.000002 4.866405 6.835375 28 C 6.063483 9.975022 13.459733 7.382064 8.796501 29 C 6.277297 9.418551 12.211543 6.036937 8.005016 30 C 6.748448 10.301272 13.393914 7.206395 8.916878 31 C 8.171240 11.689605 14.646409 8.435231 10.171787 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236950 3.872010 7.397241 2.524651 2.072517 34 H 3.184650 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910478 2.510323 5.181337 36 H 4.820731 3.960553 5.425674 3.092405 5.111954 37 H 3.909478 4.667875 7.042320 3.831149 5.900324 38 H 5.131474 4.526946 6.302912 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892376 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749569 5.408296 42 H 5.648138 2.990559 5.848294 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586722 44 H 7.925310 5.990110 6.566873 4.655659 3.121571 45 H 4.421453 8.664852 12.603463 6.928713 7.922325 46 H 4.892313 7.451876 10.081780 3.977678 6.233401 47 H 6.760437 10.823890 14.448625 8.405979 9.670291 48 H 7.097881 9.900873 12.327862 6.218375 8.362539 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926590 13.013911 0.000000 10 C 3.206092 2.955353 4.401926 10.343949 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578124 2.420345 3.594050 10.431953 1.543457 13 C 4.636087 3.281087 4.147202 11.760151 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876861 2.557954 17 C 5.434110 3.598615 4.517765 12.113402 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389745 19 C 6.826809 4.960226 4.705507 14.159715 3.846174 20 C 6.768902 4.565714 4.953676 13.457320 3.829719 21 C 6.083201 2.197313 1.321075 12.483437 3.520755 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345143 5.140580 5.021293 14.397187 4.310287 24 C 2.448478 6.838356 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076892 4.057655 26 C 3.734519 7.966528 9.785636 4.820135 6.773413 27 C 2.820505 6.748575 8.843650 4.820528 5.594306 28 C 4.865264 8.865832 10.773464 3.501910 7.877763 29 C 4.201956 7.785075 9.922373 3.501764 6.885877 30 C 5.056011 8.788091 10.840032 2.586259 7.930623 31 C 6.448483 9.941468 12.019010 1.159561 9.250390 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464418 2.150590 34 H 3.977656 3.295389 3.911184 11.033750 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051021 3.485416 38 H 3.790004 2.022842 4.123777 9.716370 1.926985 39 H 5.191652 3.547490 4.891101 11.394724 2.708172 40 H 7.568697 5.763566 5.187535 15.010766 4.704404 41 H 7.498564 5.172980 5.592716 13.845727 4.699414 42 H 6.386684 3.221632 2.148601 13.040656 3.915747 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239505 2.096557 2.144254 12.324720 4.891243 45 H 4.094887 8.304324 9.957577 5.620082 7.044958 46 H 2.438862 6.064756 8.217645 5.637022 4.838460 47 H 5.828488 9.780645 11.619479 3.483735 8.844222 48 H 4.828515 7.984490 10.186919 3.483564 7.229460 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641869 8.275831 6.581777 4.716048 27 C 5.193603 5.855038 7.017632 5.293053 4.109041 28 C 7.334701 7.787173 9.377774 7.640233 5.960083 29 C 6.551965 7.125550 8.283551 6.557384 5.490749 30 C 7.512257 8.002917 9.385556 7.633564 6.287920 31 C 8.883957 9.332417 10.683372 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334654 6.773780 8.533720 6.910387 4.843384 46 H 4.539677 5.299276 6.185969 4.506504 3.701972 47 H 8.272092 8.666203 10.353240 8.623266 6.853545 48 H 7.011937 7.589969 8.540403 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182262 6.836477 4.138224 4.804114 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083483 25 C 4.525717 4.135700 7.347301 5.119577 4.766330 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091672 7.500130 2.474412 9.379047 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407519 8.662804 3.750553 10.676339 10.014050 30 C 10.429317 9.877559 4.258803 11.740253 11.245351 31 C 11.772182 11.092175 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630850 5.440121 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381485 2.936557 5.318356 4.156433 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842645 4.895407 4.994828 4.151204 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065720 4.017385 5.210511 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648680 8.085244 5.858488 5.160901 45 H 9.206328 9.448680 2.733147 10.574225 10.794304 46 H 7.338036 6.552475 2.660212 8.576794 7.901075 47 H 11.206760 11.074433 4.640932 12.568361 12.452171 48 H 9.750067 8.750503 4.615134 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896169 2.531850 9.738076 0.000000 25 C 2.087129 7.657133 5.202364 8.122373 0.000000 26 C 8.912017 3.017935 11.033318 1.399095 9.211195 27 C 8.140964 3.764920 9.692030 1.398718 8.031373 28 C 9.995256 4.397660 12.129704 2.417545 10.091978 29 C 9.311926 4.943820 10.918196 2.418290 9.023426 30 C 10.180755 5.202235 12.081994 2.792497 10.010077 31 C 11.435989 6.605465 13.346897 4.219194 11.123343 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661789 3.880025 34 H 2.642349 4.406187 5.187508 5.937282 4.126708 35 H 6.316049 4.846365 5.701782 4.825975 6.494116 36 H 5.972493 5.788610 4.296801 6.344105 6.424783 37 H 6.863833 4.692765 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040451 5.599357 3.221509 39 H 4.668129 7.182935 3.363000 7.318868 4.213463 40 H 4.589901 8.502855 2.156405 9.959575 5.817655 41 H 5.635226 9.353976 2.137014 9.740752 5.274188 42 H 1.077115 6.822262 4.895850 8.238256 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727432 8.732393 1.077059 45 H 9.000740 2.719392 11.276762 2.156605 9.518161 46 H 7.564451 4.027196 8.791896 2.139454 7.352882 47 H 10.826356 5.055561 13.115512 3.397028 10.980807 48 H 9.685549 5.882181 11.069362 3.398071 9.184640 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702830 5.015477 6.812535 6.246690 7.051494 34 H 6.926109 6.455729 8.163721 7.767728 8.539669 35 H 6.178036 4.575522 7.103512 5.757180 6.927188 36 H 7.653878 6.268794 8.694723 7.498271 8.630452 37 H 6.517009 5.459046 7.590395 6.699645 7.673564 38 H 6.893158 5.304390 7.759147 6.382730 7.540169 39 H 8.694830 6.926222 9.576349 7.996868 9.269806 40 H 11.122582 10.212830 12.353140 11.537419 12.547658 41 H 11.112822 9.388615 12.037281 10.458559 11.743537 42 H 9.189128 8.637092 10.351257 9.863146 10.662426 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824022 8.501931 10.603468 9.386298 10.405870 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369740 3.318823 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970896 2.478217 4.894753 4.821676 1.768294 38 H 8.712996 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278372 4.487961 4.651814 3.448698 40 H 13.900912 4.516142 6.118427 4.701627 6.456240 41 H 12.881492 5.765939 6.551650 6.204199 5.486982 42 H 11.963645 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596220 5.166085 5.904498 44 H 11.431871 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834552 5.859162 6.894192 6.664329 46 H 4.584628 5.546046 4.577557 5.998561 3.685749 47 H 2.667699 8.937589 7.673759 8.976693 8.130993 48 H 2.667345 8.015179 6.766098 8.330139 5.952865 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608894 2.381230 0.000000 40 H 4.977974 6.181911 5.966547 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556933 5.337565 4.233710 43 H 6.830314 5.665800 6.565454 8.234396 9.341076 44 H 7.102099 8.264602 3.738403 4.569290 6.585291 45 H 7.989398 6.769436 7.382055 9.192559 11.158768 46 H 5.410856 4.803431 4.449013 5.924443 9.460431 47 H 9.689968 8.521335 8.766932 10.624885 13.251715 48 H 7.718201 7.075919 6.508071 7.981013 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392853 7.468758 0.000000 44 H 5.468510 4.156261 9.291873 0.000000 45 H 11.550447 9.158565 2.244479 10.208105 0.000000 46 H 8.378218 8.119788 4.776444 7.796071 4.282053 47 H 13.082083 11.137528 4.688972 11.499886 2.448325 48 H 10.402000 10.321810 6.323699 9.439474 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194738059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796574815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000670 -0.000003254 -0.000001992 2 9 0.000000400 -0.000003350 -0.000000856 3 9 0.000000092 0.000000001 -0.000000532 4 8 -0.000000254 0.000001393 0.000000631 5 7 -0.000000597 -0.000001659 0.000002957 6 7 0.000000239 0.000000113 -0.000001387 7 7 -0.000000862 -0.000000180 0.000003938 8 7 -0.000001002 -0.000002203 0.000005157 9 7 -0.000000426 0.000004830 0.000000389 10 6 -0.000000000 -0.000000263 0.000000008 11 6 0.000000459 -0.000000663 -0.000001842 12 6 -0.000000153 -0.000001845 0.000001343 13 6 0.000000041 -0.000000217 -0.000000161 14 6 0.000000597 0.000001026 -0.000003097 15 6 0.000000486 -0.000001006 -0.000001760 16 6 0.000000328 -0.000001718 -0.000000496 17 6 -0.000000127 0.000001401 0.000000159 18 6 0.000000333 -0.000000635 -0.000001341 19 6 0.000000219 -0.000001721 -0.000000681 20 6 -0.000000064 0.000001509 0.000000011 21 6 -0.000000597 -0.000002925 0.000003654 22 6 0.000000506 -0.000002496 -0.000001651 23 6 0.000000093 -0.000000062 -0.000000411 24 6 0.000000161 0.000000483 -0.000000960 25 6 -0.000000987 -0.000000587 0.000005137 26 6 0.000000269 -0.000000182 -0.000000994 27 6 -0.000000022 0.000002349 -0.000000649 28 6 0.000000086 0.000000929 -0.000000725 29 6 -0.000000123 0.000003468 -0.000000204 30 6 -0.000000128 0.000002758 -0.000000310 31 6 -0.000000274 0.000003894 0.000000073 32 1 0.000000639 -0.000001817 -0.000002378 33 1 -0.000000241 -0.000001633 0.000001650 34 1 0.000000036 -0.000003156 0.000000785 35 1 0.000000410 0.000002195 -0.000002580 36 1 0.000000606 0.000001330 -0.000003187 37 1 0.000000912 0.000000722 -0.000004423 38 1 -0.000000511 0.000001419 0.000001908 39 1 -0.000000280 0.000002601 0.000000474 40 1 0.000000411 -0.000002929 -0.000001003 41 1 -0.000000241 0.000002755 0.000000243 42 1 -0.000000388 -0.000004184 0.000003064 43 1 0.000000602 -0.000003412 -0.000001671 44 1 -0.000001394 0.000000440 0.000006215 45 1 0.000000392 -0.000001608 -0.000001339 46 1 -0.000000085 0.000002861 -0.000000545 47 1 0.000000128 0.000000370 -0.000000703 48 1 -0.000000358 0.000004862 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000015 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= -1.36D-12 DEPred=-3.26D-11 R= 4.19D-02 Trust test= 4.19D-02 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00241 0.00331 0.00380 0.00622 Eigenvalues --- 0.00837 0.01002 0.01303 0.01439 0.01611 Eigenvalues --- 0.01756 0.01871 0.01947 0.02120 0.02123 Eigenvalues --- 0.02180 0.02189 0.02208 0.02228 0.02234 Eigenvalues --- 0.02239 0.02244 0.02257 0.02279 0.02285 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02542 0.02605 0.02764 0.03296 0.04055 Eigenvalues --- 0.04931 0.04995 0.05211 0.05495 0.05645 Eigenvalues --- 0.05673 0.05754 0.05999 0.06504 0.06567 Eigenvalues --- 0.07597 0.08323 0.08667 0.09375 0.12628 Eigenvalues --- 0.14763 0.15415 0.15585 0.15980 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16024 0.16057 0.16086 0.16541 0.17327 Eigenvalues --- 0.18170 0.19931 0.20533 0.21973 0.22193 Eigenvalues --- 0.22779 0.22896 0.23136 0.24031 0.24118 Eigenvalues --- 0.24331 0.24626 0.24765 0.24973 0.25078 Eigenvalues --- 0.25277 0.25901 0.26962 0.27093 0.27816 Eigenvalues --- 0.28645 0.29503 0.29821 0.30707 0.32011 Eigenvalues --- 0.33140 0.33514 0.34466 0.34921 0.34997 Eigenvalues --- 0.35022 0.35048 0.35328 0.35504 0.35873 Eigenvalues --- 0.35934 0.35950 0.35988 0.36024 0.36065 Eigenvalues --- 0.36152 0.36341 0.36485 0.36556 0.36941 Eigenvalues --- 0.37834 0.41698 0.42729 0.42868 0.43063 Eigenvalues --- 0.43623 0.45024 0.45640 0.46420 0.46895 Eigenvalues --- 0.47127 0.47453 0.47941 0.48229 0.48417 Eigenvalues --- 0.48672 0.49885 0.50162 0.51694 0.52564 Eigenvalues --- 0.53534 0.53777 0.56072 0.57498 0.61797 Eigenvalues --- 0.65836 0.66996 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.06115962D-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: 0.85322 0.14678 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 -0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 -0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 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-3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.001136D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564549 2.599844 2 9 0 -3.557523 -0.954962 1.730058 3 9 0 -6.923278 -0.957164 -1.512510 4 8 0 -0.782781 0.322838 -1.210376 5 7 0 -2.190311 1.985952 0.815408 6 7 0 1.565142 -1.041406 0.233794 7 7 0 -1.982455 2.729214 -0.292475 8 7 0 -3.806089 3.454695 0.810827 9 7 0 8.666800 0.761350 -1.745557 10 6 0 -1.503948 -0.181640 -0.113380 11 6 0 -0.863044 -1.543065 0.272758 12 6 0 -1.380801 0.813995 1.059567 13 6 0 -2.968588 -0.394119 -0.487054 14 6 0 -0.774473 -2.470794 -0.935630 15 6 0 0.493390 -1.361058 0.887096 16 6 0 -3.929601 -0.772992 0.443071 17 6 0 -3.407208 -0.213513 -1.795958 18 6 0 2.658291 -0.932640 1.062052 19 6 0 -5.260553 -0.968901 0.133981 20 6 0 -4.733961 -0.399603 -2.159412 21 6 0 -3.286107 2.421695 1.449394 22 6 0 2.398955 -1.179840 2.382897 23 6 0 -5.637167 -0.774501 -1.182768 24 6 0 3.955672 -0.572923 0.480649 25 6 0 -2.976474 3.597023 -0.247319 26 6 0 5.120966 -0.529052 1.253713 27 6 0 4.036772 -0.265040 -0.881351 28 6 0 6.332993 -0.185555 0.687565 29 6 0 5.244104 0.079079 -1.459187 30 6 0 6.400923 0.121005 -0.675746 31 6 0 7.650910 0.474439 -1.265733 32 1 0 -1.516425 -1.984724 1.025786 33 1 0 -0.338448 1.115719 1.144995 34 1 0 -1.705065 0.377087 1.998843 35 1 0 -0.101383 -2.047760 -1.676941 36 1 0 -1.756111 -2.607124 -1.386226 37 1 0 -0.393851 -3.444482 -0.632675 38 1 0 -1.026626 1.258998 -1.300814 39 1 0 -2.679433 0.074231 -2.539687 40 1 0 -5.971772 -1.258455 0.891819 41 1 0 -5.066948 -0.258622 -3.176646 42 1 0 -3.653572 1.968082 2.354591 43 1 0 3.073661 -1.158540 3.221169 44 1 0 -3.098457 4.356339 -1.001386 45 1 0 5.086133 -0.769536 2.306668 46 1 0 3.136939 -0.299059 -1.476885 47 1 0 7.227890 -0.155329 1.291818 48 1 0 5.297873 0.316026 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518752 4.240061 6.279761 0.000000 5 N 4.941247 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666599 3.075635 4.858662 7 N 5.852336 4.488277 6.284075 2.841198 1.350203 8 N 7.008616 4.511302 5.880414 4.799395 2.183568 9 N 9.328522 12.824185 15.686240 9.474877 11.222079 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543432 2.883901 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141136 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290672 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251645 9.921463 4.310583 5.664622 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785904 3.399155 5.780880 4.212626 1.338873 22 C 1.710329 5.996365 10.105830 5.029224 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066701 5.110272 6.665808 25 C 6.972066 4.996820 6.157807 4.057099 2.083985 26 C 4.692451 8.701982 12.365237 6.453812 7.744167 27 C 4.963108 8.060320 11.000003 4.866410 6.835386 28 C 6.063483 9.975023 13.459734 7.382065 8.796505 29 C 6.277298 9.418554 12.211545 6.036942 8.005028 30 C 6.748448 10.301274 13.393915 7.206398 8.916886 31 C 8.171240 11.689607 14.646410 8.435235 10.171796 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236947 3.872010 7.397240 2.524652 2.072517 34 H 3.184649 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974611 6.910477 2.510323 5.181337 36 H 4.820732 3.960550 5.425673 3.092406 5.111953 37 H 3.909480 4.667873 7.042320 3.831150 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938879 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749568 5.408294 42 H 5.648137 2.990561 5.848292 4.863873 2.123803 43 H 2.442527 6.799813 11.062868 6.058483 6.586722 44 H 7.925308 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664852 12.603463 6.928711 7.922323 46 H 4.892314 7.451880 10.081782 3.977686 6.233416 47 H 6.760437 10.823891 14.448625 8.405978 9.670293 48 H 7.097881 9.900878 12.327864 6.218382 8.362553 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589553 10.926599 13.013923 0.000000 10 C 3.206094 2.955353 4.401926 10.343952 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578127 2.420345 3.594050 10.431960 1.543457 13 C 4.636088 3.281087 4.147202 11.760154 1.526418 14 C 2.980688 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876864 2.557954 17 C 5.434110 3.598614 4.517763 12.113404 2.540567 18 C 1.375797 6.064688 7.816651 6.845032 4.389746 19 C 6.826810 4.960226 4.705506 14.159718 3.846174 20 C 6.768903 4.565713 4.953674 13.457321 3.829718 21 C 6.083204 2.197313 1.321075 12.483448 3.520754 22 C 2.309340 6.452524 7.902714 7.752306 4.739246 23 C 7.345143 5.140580 5.021292 14.397189 4.310287 24 C 2.448479 6.838360 8.750752 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076903 4.057655 26 C 3.734519 7.966529 9.785638 4.820135 6.773413 27 C 2.820505 6.748586 8.843662 4.820528 5.594310 28 C 4.865264 8.865835 10.773468 3.501910 7.877764 29 C 4.201956 7.785087 9.922386 3.501764 6.885882 30 C 5.056011 8.788098 10.840041 2.586259 7.930626 31 C 6.448484 9.941477 12.019021 1.159561 9.250393 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017802 2.715225 4.196072 9.464426 2.150590 34 H 3.977660 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809682 36 H 4.013310 5.451975 6.765731 10.959599 2.750763 37 H 3.219192 6.383880 7.831074 10.051017 3.485416 38 H 3.790005 2.022842 4.123776 9.716376 1.926985 39 H 5.191652 3.547488 4.891098 11.394726 2.708173 40 H 7.568697 5.763567 5.187536 15.010768 4.704403 41 H 7.498564 5.172978 5.592712 13.845729 4.699414 42 H 6.386687 3.221632 2.148601 13.040667 3.915747 43 H 3.348696 7.281801 8.626856 7.722536 5.747004 44 H 7.239508 2.096557 2.144254 12.324732 4.891244 45 H 4.094887 8.304320 9.957575 5.620081 7.044957 46 H 2.438862 6.064772 8.217660 5.637022 4.838467 47 H 5.828488 9.780646 11.619481 3.483735 8.844222 48 H 4.828515 7.984507 10.186936 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483952 17 C 3.538370 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400569 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850223 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919798 5.544063 6.993840 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641871 8.275831 6.581778 4.716048 27 C 5.193603 5.855047 7.017635 5.293050 4.109041 28 C 7.334702 7.787176 9.377774 7.640233 5.960083 29 C 6.551965 7.125559 8.283555 6.557380 5.490749 30 C 7.512257 8.002924 9.385558 7.633562 6.287920 31 C 8.883957 9.332424 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587575 5.716964 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758211 6.230440 5.516703 43 H 4.933420 5.329695 7.130501 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334654 6.773778 8.533719 6.910389 4.843384 46 H 4.539677 5.299288 6.185973 4.506499 3.701973 47 H 8.272092 8.666205 10.353241 8.623266 6.853545 48 H 7.011937 7.589981 8.540407 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182259 6.836481 4.138223 4.804111 22 C 6.631671 7.218596 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715186 1.466500 9.231239 9.083484 25 C 4.525718 4.135698 7.347304 5.119577 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430042 27 C 8.091674 7.500132 2.474412 9.379049 8.864384 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407522 8.662807 3.750553 10.676341 10.014052 30 C 10.429320 9.877561 4.258804 11.740255 11.245352 31 C 11.772184 11.092176 5.685481 13.067069 12.447797 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630853 5.440120 5.704020 34 H 2.948164 4.200787 4.651004 4.234488 5.202744 35 H 4.557931 3.782473 4.044919 5.573187 4.940646 36 H 3.381483 2.936558 5.318356 4.156431 3.786629 37 H 4.560221 4.568666 4.300816 5.513715 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353146 4.695435 7.065724 4.017384 5.210509 43 H 7.544014 8.250230 2.210283 8.889647 9.512392 44 H 5.393264 4.648678 8.085247 5.858489 5.160899 45 H 9.206327 9.448679 2.733147 10.574225 10.794303 46 H 7.338040 6.552479 2.660212 8.576797 7.901077 47 H 11.206761 11.074432 4.640932 12.568361 12.452171 48 H 9.750071 8.750506 4.615134 10.960470 10.063500 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761452 8.800995 0.000000 24 C 7.896174 2.531850 9.738076 0.000000 25 C 2.087129 7.657133 5.202363 8.122378 0.000000 26 C 8.912019 3.017935 11.033318 1.399095 9.211196 27 C 8.140975 3.764920 9.692032 1.398718 8.031385 28 C 9.995261 4.397660 12.129704 2.417545 10.091981 29 C 9.311939 4.943820 10.918199 2.418290 9.023439 30 C 10.180764 5.202235 12.081995 2.792497 10.010086 31 C 11.435999 6.605466 13.346899 4.219194 11.123353 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661795 3.880025 34 H 2.642349 4.406189 5.187507 5.937287 4.126707 35 H 6.316049 4.846366 5.701780 4.825974 6.494116 36 H 5.972492 5.788610 4.296800 6.344104 6.424783 37 H 6.863832 4.692765 5.909633 5.329511 7.510076 38 H 3.744431 5.590372 5.040451 5.599360 3.221509 39 H 4.668127 7.182934 3.363000 7.318869 4.213460 40 H 4.589901 8.502856 2.156405 9.959576 5.817656 41 H 5.635223 9.353976 2.137014 9.740752 5.274186 42 H 1.077115 6.822264 4.895848 8.238262 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504362 5.727431 8.732398 1.077059 45 H 9.000738 2.719391 11.276761 2.156605 9.518157 46 H 7.564465 4.027197 8.791899 2.139454 7.352898 47 H 10.826358 5.055561 13.115511 3.397028 10.980808 48 H 9.685564 5.882182 11.069365 3.398071 9.184657 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702832 5.015488 6.812538 6.246701 7.051502 34 H 6.926111 6.455737 8.163724 7.767737 8.539675 35 H 6.178037 4.575519 7.103513 5.757177 6.927187 36 H 7.653879 6.268792 8.694723 7.498268 8.630451 37 H 6.517009 5.459040 7.590394 6.699638 7.673560 38 H 6.893157 5.304398 7.759148 6.382738 7.540174 39 H 8.694829 6.926224 9.576349 7.996871 9.269807 40 H 11.122583 10.212833 12.353140 11.537422 12.547659 41 H 11.112822 9.388617 12.037280 10.458561 11.743538 42 H 9.189131 8.637103 10.351261 9.863157 10.662434 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824023 8.501943 10.603471 9.386312 10.405878 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369748 3.318823 0.000000 34 H 9.909652 2.561362 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713001 4.021778 2.544818 3.482210 3.454301 39 H 10.416290 4.278373 4.487960 4.651814 3.448698 40 H 13.900914 4.516141 6.118426 4.701626 6.456237 41 H 12.881493 5.765941 6.551649 6.204198 5.486981 42 H 11.963654 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596220 5.166087 5.904498 44 H 11.431881 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834553 5.859159 6.894191 6.664332 46 H 4.584628 5.546045 4.577572 5.998572 3.685743 47 H 2.667699 8.937589 7.673760 8.976695 8.130994 48 H 2.667345 8.015179 6.766111 8.330149 5.952860 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061480 4.608896 2.381229 0.000000 40 H 4.977971 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286115 42 H 6.206979 6.988948 4.556932 5.337563 4.233710 43 H 6.830314 5.665800 6.565453 8.234396 9.341077 44 H 7.102099 8.264602 3.738403 4.569288 6.585292 45 H 7.989400 6.769439 7.382052 9.192557 11.158768 46 H 5.410852 4.803421 4.449024 5.924447 9.460434 47 H 9.689969 8.521335 8.766932 10.624885 13.251716 48 H 7.718197 7.075911 6.508082 7.981017 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392853 7.468761 0.000000 44 H 5.468507 4.156261 9.291873 0.000000 45 H 11.550447 9.158564 2.244478 10.208101 0.000000 46 H 8.378221 8.119802 4.776445 7.796088 4.282053 47 H 13.082083 11.137530 4.688971 11.499886 2.448325 48 H 10.402002 10.321825 6.323699 9.439493 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193301415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795138172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3037 371. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003266 -0.000002002 2 9 0.000000365 -0.000003321 -0.000000897 3 9 0.000000069 -0.000000004 -0.000000526 4 8 -0.000000228 0.000001408 0.000000659 5 7 -0.000000625 -0.000001583 0.000002903 6 7 0.000000221 0.000000152 -0.000001412 7 7 -0.000000929 -0.000000259 0.000004051 8 7 -0.000001114 -0.000002172 0.000005222 9 7 -0.000000496 0.000004819 0.000000410 10 6 -0.000000040 -0.000000273 -0.000000004 11 6 0.000000420 -0.000000611 -0.000001850 12 6 -0.000000199 -0.000001782 0.000001372 13 6 -0.000000046 -0.000000231 -0.000000233 14 6 0.000000608 0.000001014 -0.000003110 15 6 0.000000554 -0.000001044 -0.000001758 16 6 0.000000430 -0.000001725 -0.000000459 17 6 -0.000000088 0.000001381 0.000000240 18 6 0.000000221 -0.000000693 -0.000001360 19 6 0.000000244 -0.000001725 -0.000000597 20 6 -0.000000007 0.000001518 -0.000000008 21 6 -0.000000432 -0.000003057 0.000003708 22 6 0.000000506 -0.000002495 -0.000001579 23 6 0.000000034 -0.000000049 -0.000000507 24 6 0.000000187 0.000000497 -0.000000962 25 6 -0.000000857 -0.000000569 0.000004994 26 6 0.000000355 -0.000000204 -0.000000953 27 6 0.000000001 0.000002391 -0.000000741 28 6 0.000000101 0.000000923 -0.000000779 29 6 -0.000000076 0.000003483 -0.000000164 30 6 -0.000000221 0.000002739 -0.000000294 31 6 -0.000000187 0.000003918 0.000000057 32 1 0.000000640 -0.000001809 -0.000002378 33 1 -0.000000257 -0.000001635 0.000001650 34 1 0.000000056 -0.000003166 0.000000768 35 1 0.000000413 0.000002195 -0.000002579 36 1 0.000000616 0.000001336 -0.000003177 37 1 0.000000914 0.000000722 -0.000004421 38 1 -0.000000486 0.000001393 0.000001898 39 1 -0.000000308 0.000002580 0.000000487 40 1 0.000000385 -0.000002929 -0.000000994 41 1 -0.000000253 0.000002748 0.000000243 42 1 -0.000000392 -0.000004164 0.000003048 43 1 0.000000606 -0.000003404 -0.000001681 44 1 -0.000001414 0.000000467 0.000006200 45 1 0.000000387 -0.000001626 -0.000001346 46 1 -0.000000109 0.000002875 -0.000000531 47 1 0.000000129 0.000000352 -0.000000713 48 1 -0.000000364 0.000004886 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000039 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= -2.82D-11 DEPred=-1.00D-12 R= 2.82D+01 Trust test= 2.82D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00256 0.00360 0.00393 0.00631 Eigenvalues --- 0.00834 0.01004 0.01302 0.01451 0.01611 Eigenvalues --- 0.01750 0.01871 0.01950 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02207 0.02228 0.02233 Eigenvalues --- 0.02239 0.02243 0.02256 0.02282 0.02285 Eigenvalues --- 0.02302 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02542 0.02605 0.02765 0.03293 0.04043 Eigenvalues --- 0.04916 0.04987 0.05208 0.05508 0.05649 Eigenvalues --- 0.05676 0.05754 0.06015 0.06472 0.06556 Eigenvalues --- 0.07612 0.08306 0.08648 0.09348 0.12613 Eigenvalues --- 0.14765 0.15378 0.15587 0.15975 0.15985 Eigenvalues --- 0.15996 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16025 0.16057 0.16086 0.16553 0.17329 Eigenvalues --- 0.18125 0.19905 0.20386 0.21923 0.22180 Eigenvalues --- 0.22684 0.22866 0.23122 0.24001 0.24107 Eigenvalues --- 0.24328 0.24572 0.24761 0.24972 0.25080 Eigenvalues --- 0.25273 0.25903 0.26955 0.27136 0.27731 Eigenvalues --- 0.28591 0.29500 0.29845 0.30549 0.31909 Eigenvalues --- 0.33132 0.33447 0.34424 0.34929 0.34996 Eigenvalues --- 0.35031 0.35059 0.35321 0.35511 0.35889 Eigenvalues --- 0.35932 0.35950 0.35987 0.36030 0.36063 Eigenvalues --- 0.36159 0.36353 0.36502 0.36555 0.36954 Eigenvalues --- 0.37707 0.41686 0.42751 0.42831 0.43064 Eigenvalues --- 0.43627 0.44971 0.45433 0.46424 0.46852 Eigenvalues --- 0.47127 0.47435 0.47984 0.48224 0.48407 Eigenvalues --- 0.48744 0.49965 0.50110 0.51685 0.52496 Eigenvalues --- 0.53582 0.53764 0.56024 0.57468 0.61535 Eigenvalues --- 0.65803 0.66933 1.28620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.48141062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55359907D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 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1.86453 A3 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 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0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.386889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564579 2.599856 2 9 0 -3.557521 -0.954920 1.730073 3 9 0 -6.923280 -0.957160 -1.512492 4 8 0 -0.782774 0.322802 -1.210388 5 7 0 -2.190285 1.985958 0.815375 6 7 0 1.565134 -1.041415 0.233808 7 7 0 -1.982423 2.729204 -0.292518 8 7 0 -3.806056 3.454710 0.810771 9 7 0 8.666765 0.761431 -1.745552 10 6 0 -1.503943 -0.181653 -0.113383 11 6 0 -0.863050 -1.543078 0.272775 12 6 0 -1.380784 0.813998 1.059549 13 6 0 -2.968585 -0.394127 -0.487051 14 6 0 -0.774485 -2.470824 -0.935600 15 6 0 0.493385 -1.361074 0.887112 16 6 0 -3.929600 -0.772973 0.443082 17 6 0 -3.407204 -0.213544 -1.795958 18 6 0 2.658286 -0.932656 1.062063 19 6 0 -5.260554 -0.968877 0.133998 20 6 0 -4.733960 -0.399630 -2.159407 21 6 0 -3.286080 2.421716 1.449353 22 6 0 2.398955 -1.179868 2.382907 23 6 0 -5.637167 -0.774501 -1.182754 24 6 0 3.955662 -0.572925 0.480658 25 6 0 -2.976437 3.597019 -0.247376 26 6 0 5.120979 -0.529160 1.253694 27 6 0 4.036732 -0.264918 -0.881316 28 6 0 6.332999 -0.185643 0.687545 29 6 0 5.244058 0.079223 -1.459152 30 6 0 6.400900 0.121045 -0.675739 31 6 0 7.650880 0.474501 -1.265727 32 1 0 -1.516435 -1.984721 1.025808 33 1 0 -0.338428 1.115715 1.144967 34 1 0 -1.705047 0.377108 1.998834 35 1 0 -0.101389 -2.047806 -1.676916 36 1 0 -1.756123 -2.607152 -1.386197 37 1 0 -0.393872 -3.444512 -0.632632 38 1 0 -1.026609 1.258964 -1.300838 39 1 0 -2.679428 0.074178 -2.539694 40 1 0 -5.971775 -1.258409 0.891843 41 1 0 -5.066946 -0.258668 -3.176643 42 1 0 -3.653548 1.968116 2.354556 43 1 0 3.073664 -1.158567 3.221178 44 1 0 -3.098415 4.356325 -1.001453 45 1 0 5.086168 -0.769750 2.306625 46 1 0 3.136882 -0.298858 -1.476827 47 1 0 7.227915 -0.155500 1.291775 48 1 0 5.297804 0.316268 -2.511812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723989 4.673603 0.000000 4 O 4.518768 4.240060 6.279760 0.000000 5 N 4.941274 3.369684 6.040046 2.975044 0.000000 6 N 2.557699 5.337405 8.666593 3.075624 4.858639 7 N 5.852364 4.488271 6.284082 2.841199 1.350203 8 N 7.008644 4.511288 5.880411 4.799392 2.183568 9 N 9.328522 12.824157 15.686216 9.474839 11.222002 10 C 3.786721 2.865913 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344830 2.384896 3.809207 12 C 3.543458 2.883896 6.361734 2.398230 1.445131 13 C 4.970093 2.361562 4.124093 2.411426 2.822565 14 C 3.954054 4.141143 6.358590 2.807120 4.993326 15 C 1.743286 4.157569 7.805649 2.977167 4.290670 16 C 5.210134 1.351995 3.580548 3.719839 3.282608 17 C 6.197005 3.606262 3.605012 2.741932 3.624605 18 C 2.533483 6.251639 9.921459 4.310580 5.664609 19 C 6.520863 2.334089 2.340026 4.850394 4.315308 20 C 7.351505 4.101269 2.349992 4.127277 4.583737 21 C 5.785931 3.399140 5.780878 4.212624 1.338873 22 C 1.710330 5.996366 10.105830 5.029233 5.791436 23 C 7.462259 3.583579 1.340215 4.976944 4.847026 24 C 3.971426 7.625935 11.066692 5.110258 6.665776 25 C 6.972094 4.996810 6.157811 4.057098 2.083985 26 C 4.692453 8.701987 12.365240 6.453824 7.744192 27 C 4.963105 8.060282 10.999975 4.866348 6.835272 28 C 6.063485 9.975021 13.459731 7.382066 8.796508 29 C 6.277295 9.418514 12.211514 6.036880 8.004909 30 C 6.748448 10.301251 13.393896 7.206367 8.916825 31 C 8.171240 11.689581 14.646388 8.435199 10.171725 32 H 2.788484 2.392177 6.060761 3.295982 4.032946 33 H 3.236980 3.872007 7.397241 2.524649 2.072517 34 H 3.184671 2.297431 6.429591 3.339557 2.055342 35 H 4.386734 4.974617 6.910480 2.510322 5.181337 36 H 4.820725 3.960561 5.425674 3.092402 5.111955 37 H 3.909461 4.667881 7.042318 3.831149 5.900324 38 H 5.131492 4.526944 6.302915 0.971615 2.522106 39 H 6.390494 4.478951 4.486545 2.329412 3.892384 40 H 6.938883 2.573588 2.603256 5.817674 4.983115 41 H 8.298861 5.180636 2.589067 4.749568 5.408303 42 H 5.648162 2.990542 5.848286 4.863870 2.123802 43 H 2.442528 6.799815 11.062869 6.058493 6.586735 44 H 7.925336 5.990103 6.566878 4.655658 3.121571 45 H 4.421456 8.664876 12.603477 6.928747 7.922406 46 H 4.892307 7.451822 10.081741 3.977581 6.233239 47 H 6.760440 10.823900 14.448630 8.405994 9.670330 48 H 7.097878 9.900823 12.327821 6.218294 8.362387 6 7 8 9 10 6 N 0.000000 7 N 5.203820 0.000000 8 N 7.028350 2.251498 0.000000 9 N 7.589550 10.926510 13.013831 0.000000 10 C 3.206082 2.955355 4.401923 10.343919 0.000000 11 C 2.479771 4.452521 5.824827 10.010084 1.553492 12 C 3.578106 2.420345 3.594049 10.431903 1.543457 13 C 4.636079 3.281091 4.147197 11.760124 1.526418 14 C 2.980695 5.377077 6.881292 10.012027 2.539380 15 C 1.295235 4.924583 6.456221 8.845342 2.526131 16 C 5.505266 4.074046 4.245440 12.876836 2.557953 17 C 5.434102 3.598625 4.517766 12.113374 2.540567 18 C 1.375796 6.064675 7.816638 6.845031 4.389741 19 C 6.826803 4.960228 4.705498 14.159692 3.846173 20 C 6.768896 4.565724 4.953676 13.457294 3.829718 21 C 6.083182 2.197313 1.321075 12.483368 3.520751 22 C 2.309341 6.452535 7.902726 7.752306 4.739252 23 C 7.345137 5.140587 5.021289 14.397163 4.310287 24 C 2.448477 6.838326 8.750718 5.378755 5.505748 25 C 6.509414 1.320305 1.352107 12.076806 4.057654 26 C 3.734516 7.966557 9.785671 4.820134 6.773422 27 C 2.820505 6.748457 8.843535 4.820528 5.594259 28 C 4.865261 8.865839 10.773476 3.501909 7.877764 29 C 4.201955 7.784951 9.922249 3.501764 6.885831 30 C 5.056008 8.788029 10.839971 2.586259 7.930599 31 C 6.448481 9.941395 12.018937 1.159561 9.250362 32 H 3.318608 4.916932 5.905592 10.905015 2.132831 33 H 3.017775 2.715222 4.196073 9.464360 2.150589 34 H 3.977639 3.295388 3.911184 11.033703 2.194110 35 H 2.727817 5.317393 7.084548 9.207445 2.809683 36 H 4.013315 5.451976 6.765727 10.959611 2.750763 37 H 3.219207 6.383881 7.831071 10.051054 3.485416 38 H 3.789988 2.022843 4.123775 9.716316 1.926986 39 H 5.191644 3.547503 4.891105 11.394694 2.708173 40 H 7.568691 5.763567 5.187524 15.010744 4.704403 41 H 7.498557 5.172992 5.592719 13.845701 4.699414 42 H 6.386666 3.221632 2.148602 13.040594 3.915742 43 H 3.348696 7.281815 8.626872 7.722537 5.747011 44 H 7.239486 2.096557 2.144254 12.324626 4.891243 45 H 4.094882 8.304409 9.957675 5.620082 7.044988 46 H 2.438863 6.064571 8.217467 5.637023 4.838385 47 H 5.828484 9.780686 11.619530 3.483734 8.844235 48 H 4.828515 7.984312 10.186738 3.483564 7.229395 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166353 3.065121 1.390044 3.839038 4.483951 17 C 3.538366 3.649129 1.392204 3.573057 4.871374 18 C 3.659972 4.400556 5.861011 4.259171 2.213808 19 C 4.437004 4.368970 2.443187 4.850227 5.816254 20 C 4.712422 4.803994 2.431738 4.633032 6.126237 21 C 4.793224 2.523263 3.432118 5.994419 5.376799 22 C 3.901956 4.473612 6.137145 4.769673 2.429288 23 C 5.049898 5.066365 2.783885 5.155994 6.497083 24 C 4.919796 5.544035 6.993828 5.289811 3.574038 25 C 5.581896 3.464010 3.998344 6.491607 6.157062 26 C 6.148076 6.641889 8.275837 6.581760 4.716046 27 C 5.193601 5.854956 7.017593 5.293088 4.109039 28 C 7.334698 7.787177 9.377773 7.640222 5.960081 29 C 6.551962 7.125468 8.283511 6.557416 5.490747 30 C 7.512253 8.002876 9.385534 7.633575 6.287918 31 C 8.883953 9.332370 10.683346 8.931444 7.696349 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443956 4.169192 2.625430 34 H 2.715760 1.085484 2.893261 4.193753 3.015013 35 H 2.153177 4.161131 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088686 3.432336 37 H 2.157624 4.687470 3.994395 1.088451 2.727189 38 H 3.217833 2.427934 2.676982 3.756099 3.736589 39 H 3.718162 3.897225 2.125150 3.560752 4.885661 40 H 5.153964 5.039860 3.415769 5.641039 6.465976 41 H 5.587570 5.716969 3.413996 5.323638 6.974717 42 H 4.944611 2.859106 3.758204 6.230435 5.516698 43 H 4.933421 5.329705 7.130505 5.814557 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334649 6.773842 8.533744 6.910350 4.843381 46 H 4.539675 5.299147 6.185908 4.506568 3.701970 47 H 8.272088 8.666231 10.353250 8.623244 6.853543 48 H 7.011934 7.589855 8.540346 6.864767 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366254 0.000000 18 C 6.618827 6.743558 0.000000 19 C 1.380345 2.780317 7.973120 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410679 4.182261 6.836468 4.138215 4.804113 22 C 6.631673 7.218600 1.368574 7.985624 8.492342 23 C 2.357782 2.379796 8.595276 1.383277 1.382087 24 C 7.887888 7.715175 1.466500 9.231229 9.083474 25 C 4.525713 4.135705 7.347291 5.119574 4.766336 26 C 9.090078 9.062555 2.502876 10.450995 10.430046 27 C 8.091637 7.500093 2.474411 9.379017 8.864350 28 C 10.282298 10.051872 3.768529 11.633158 11.429283 29 C 9.407483 8.662765 3.750552 10.676307 10.014015 30 C 10.429297 9.877537 4.258803 11.740235 11.245331 31 C 11.772159 11.092149 5.685481 13.067046 12.447772 32 H 2.762474 3.830723 4.305398 3.980665 4.796934 33 H 4.117802 4.453466 3.630838 5.440120 5.704022 34 H 2.948166 4.200792 4.650989 4.234492 5.202750 35 H 4.557937 3.782473 4.044919 5.573193 4.940646 36 H 3.381491 2.936551 5.318357 4.156438 3.786623 37 H 4.560225 4.568660 4.300823 5.513718 5.517129 38 H 3.949352 2.842650 4.895400 4.994829 4.151208 39 H 3.343284 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637884 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353134 4.695433 7.065711 4.017372 5.210506 43 H 7.544017 8.250234 2.210283 8.889648 9.512395 44 H 5.393260 4.648687 8.085235 5.858487 5.160909 45 H 9.206349 9.448700 2.733146 10.574244 10.794320 46 H 7.337983 6.552418 2.660210 8.576748 7.901026 47 H 11.206769 11.074440 4.640932 12.568369 12.452177 48 H 9.750017 8.750447 4.615133 10.960422 10.063448 21 22 23 24 25 21 C 0.000000 22 C 6.794303 0.000000 23 C 4.761450 8.800996 0.000000 24 C 7.896143 2.531851 9.738067 0.000000 25 C 2.087129 7.657145 5.202366 8.122343 0.000000 26 C 8.912048 3.017939 11.033322 1.399094 9.211228 27 C 8.140860 3.764917 9.692001 1.398718 8.031250 28 C 9.995267 4.397663 12.129702 2.417545 10.091988 29 C 9.311817 4.943818 10.918164 2.418290 9.023294 30 C 10.180701 5.202235 12.081975 2.792496 10.010012 31 C 11.435926 6.605466 13.346876 4.219194 11.123265 32 H 4.767360 4.221349 4.829370 5.677517 5.908335 33 H 3.238355 3.780934 6.088337 4.661761 3.880024 34 H 2.642350 4.406191 5.187512 5.937259 4.126708 35 H 6.316046 4.846360 5.701784 4.825978 6.494115 36 H 5.972489 5.788606 4.296802 6.344109 6.424782 37 H 6.863829 4.692757 5.909631 5.329528 7.510075 38 H 3.744430 5.590382 5.040454 5.599336 3.221508 39 H 4.668132 7.182938 3.363000 7.318858 4.213472 40 H 4.589890 8.502856 2.156405 9.959566 5.817650 41 H 5.635227 9.353977 2.137014 9.740742 5.274198 42 H 1.077115 6.822273 4.895841 8.238232 3.143541 43 H 7.510268 1.076282 9.768352 2.937915 8.440982 44 H 3.128000 8.504376 5.727435 8.732363 1.077060 45 H 9.000828 2.719399 11.276778 2.156604 9.518256 46 H 7.564291 4.027190 8.791852 2.139453 7.352692 47 H 10.826401 5.055566 13.115518 3.397027 10.980855 48 H 9.685392 5.882178 11.069317 3.398071 9.184447 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118212 8.060070 7.492607 8.367419 33 H 5.702855 5.015376 6.812541 6.246591 7.051445 34 H 6.926124 6.455656 8.163722 7.767655 8.539630 35 H 6.178017 4.575557 7.103498 5.757211 6.927195 36 H 7.653863 6.268823 8.694712 7.498298 8.630460 37 H 6.516984 5.459113 7.590382 6.699709 7.673590 38 H 6.893175 5.304304 7.759149 6.382642 7.540125 39 H 8.694835 6.926183 9.576347 7.996826 9.269782 40 H 11.122587 10.212802 12.353139 11.537389 12.547641 41 H 11.112825 9.388585 12.037277 10.458525 11.743517 42 H 9.189158 8.636997 10.351268 9.863047 10.662377 43 H 2.908375 4.307733 4.241361 5.305490 5.281465 44 H 9.824057 8.501803 10.603479 9.386157 10.405800 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387016 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369685 3.318826 0.000000 34 H 9.909602 2.561365 1.772647 0.000000 35 H 8.162646 3.051401 4.245830 4.686477 0.000000 36 H 9.899637 2.502526 4.719787 4.512965 1.770743 37 H 8.970925 2.478217 4.894752 4.821677 1.768294 38 H 8.712946 4.021779 2.544814 3.482210 3.454301 39 H 10.416261 4.278367 4.487962 4.651819 3.448693 40 H 13.900892 4.516141 6.118426 4.701628 6.456245 41 H 12.881468 5.765933 6.551651 6.204204 5.486980 42 H 11.963588 4.685910 3.630388 2.540571 6.708072 43 H 6.614388 5.154725 4.596235 5.166091 5.904492 44 H 11.431786 6.842610 4.767201 5.174685 7.102908 45 H 4.570296 6.834546 5.859238 6.894246 6.664291 46 H 4.584629 5.546051 4.577401 5.998452 3.685818 47 H 2.667699 8.937586 7.673792 8.976715 8.130968 48 H 2.667345 8.015184 6.765963 8.330039 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061467 4.608886 2.381237 0.000000 40 H 4.977981 6.181914 5.966547 4.938703 0.000000 41 H 4.436510 6.201549 4.705973 2.493338 4.286115 42 H 6.206975 6.988943 4.556930 5.337564 4.233695 43 H 6.830310 5.665791 6.565464 8.234401 9.341077 44 H 7.102098 8.264602 3.738403 4.569302 6.585288 45 H 7.989364 6.769374 7.382108 9.192579 11.158786 46 H 5.410909 4.803543 4.448869 5.924381 9.460389 47 H 9.689947 8.521301 8.766956 10.624892 13.251723 48 H 7.718244 7.076013 6.507944 7.980953 11.877200 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392856 7.468773 0.000000 44 H 5.468522 4.156262 9.291889 0.000000 45 H 11.550462 9.158649 2.244495 10.208204 0.000000 46 H 8.378173 8.119643 4.776436 7.795873 4.282052 47 H 13.082087 11.137571 4.688981 11.499937 2.448327 48 H 10.401952 10.321669 6.323694 9.439266 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473694 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900674 0.0620360 0.0603222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4207026775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3808863409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2250 86. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000517 -0.000003259 -0.000002097 2 9 0.000000388 -0.000003370 -0.000000752 3 9 0.000000234 0.000000026 -0.000000488 4 8 -0.000000167 0.000001331 0.000000552 5 7 -0.000000339 -0.000001967 0.000002871 6 7 0.000000416 0.000000222 -0.000001261 7 7 -0.000000808 -0.000000219 0.000003897 8 7 -0.000000845 -0.000002131 0.000004953 9 7 -0.000000277 0.000004880 0.000000301 10 6 0.000000137 -0.000000293 0.000000097 11 6 0.000000413 -0.000000499 -0.000001722 12 6 -0.000000079 -0.000001741 0.000001403 13 6 0.000000065 -0.000000196 -0.000000120 14 6 0.000000629 0.000000891 -0.000003177 15 6 0.000000388 -0.000001026 -0.000001695 16 6 -0.000000156 -0.000001813 -0.000000572 17 6 -0.000000134 0.000001435 0.000000087 18 6 0.000000405 -0.000000676 -0.000001373 19 6 0.000000441 -0.000001661 -0.000000742 20 6 -0.000000291 0.000001437 0.000000078 21 6 -0.000000637 -0.000002777 0.000003577 22 6 0.000000616 -0.000002455 -0.000001729 23 6 0.000000122 -0.000000074 -0.000000359 24 6 0.000000266 0.000000502 -0.000000961 25 6 -0.000001375 -0.000000491 0.000005442 26 6 0.000000121 -0.000000165 -0.000001156 27 6 -0.000000088 0.000002300 -0.000000596 28 6 -0.000000037 0.000000843 -0.000000288 29 6 -0.000000468 0.000003384 -0.000000258 30 6 0.000000034 0.000002833 -0.000000432 31 6 -0.000000388 0.000003828 0.000000139 32 1 0.000000679 -0.000001812 -0.000002386 33 1 -0.000000235 -0.000001636 0.000001716 34 1 0.000000002 -0.000003212 0.000000699 35 1 0.000000423 0.000002204 -0.000002615 36 1 0.000000627 0.000001333 -0.000003171 37 1 0.000000897 0.000000738 -0.000004435 38 1 -0.000000615 0.000001437 0.000001940 39 1 -0.000000216 0.000002645 0.000000462 40 1 0.000000451 -0.000002920 -0.000001041 41 1 -0.000000247 0.000002771 0.000000209 42 1 -0.000000435 -0.000004197 0.000003117 43 1 0.000000600 -0.000003381 -0.000001705 44 1 -0.000001341 0.000000383 0.000006229 45 1 0.000000439 -0.000001581 -0.000001368 46 1 0.000000035 0.000002861 -0.000000525 47 1 0.000000161 0.000000394 -0.000000713 48 1 -0.000000324 0.000004871 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000073 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= 4.50D-11 DEPred=-2.39D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00234 0.00329 0.00381 0.00625 Eigenvalues --- 0.00843 0.01003 0.01304 0.01444 0.01611 Eigenvalues --- 0.01753 0.01871 0.01945 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02205 0.02229 0.02235 Eigenvalues --- 0.02239 0.02244 0.02257 0.02281 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02334 0.02506 Eigenvalues --- 0.02543 0.02605 0.02766 0.03298 0.04056 Eigenvalues --- 0.04930 0.04999 0.05212 0.05498 0.05629 Eigenvalues --- 0.05673 0.05751 0.06004 0.06483 0.06577 Eigenvalues --- 0.07595 0.08334 0.08636 0.09374 0.12587 Eigenvalues --- 0.14793 0.15348 0.15584 0.15959 0.15988 Eigenvalues --- 0.15997 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16023 0.16056 0.16088 0.16509 0.17334 Eigenvalues --- 0.18191 0.19996 0.20554 0.21903 0.22159 Eigenvalues --- 0.22784 0.22855 0.23063 0.24041 0.24044 Eigenvalues --- 0.24319 0.24548 0.24763 0.24975 0.25081 Eigenvalues --- 0.25276 0.25897 0.26944 0.27155 0.27831 Eigenvalues --- 0.28646 0.29495 0.29885 0.30676 0.32084 Eigenvalues --- 0.33160 0.33506 0.34466 0.34884 0.34999 Eigenvalues --- 0.35013 0.35049 0.35321 0.35505 0.35871 Eigenvalues --- 0.35936 0.35957 0.35982 0.36025 0.36072 Eigenvalues --- 0.36147 0.36332 0.36482 0.36557 0.36952 Eigenvalues --- 0.37804 0.41680 0.42663 0.42885 0.43102 Eigenvalues --- 0.43688 0.45013 0.45587 0.46422 0.46802 Eigenvalues --- 0.47128 0.47438 0.47913 0.48223 0.48432 Eigenvalues --- 0.48696 0.49791 0.50141 0.51695 0.52597 Eigenvalues --- 0.53534 0.53768 0.56048 0.57474 0.61662 Eigenvalues --- 0.65803 0.66960 1.28615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-7.11289157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40493 0.59507 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 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0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 0.00000 -0.00000 0.00000 0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13939 0.00000 -0.00001 0.00000 -0.00001 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 0.00000 -0.00000 0.00000 -0.00000 0.00025 D89 -3.06963 -0.00000 -0.00005 -0.00000 -0.00005 -3.06969 D90 0.07166 -0.00000 -0.00005 -0.00000 -0.00005 0.07161 D91 0.07399 -0.00000 -0.00006 -0.00000 -0.00006 0.07393 D92 -3.06790 -0.00000 -0.00006 -0.00000 -0.00006 -3.06796 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00745 -0.00000 -0.00001 -0.00000 -0.00001 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00001 -0.00000 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13453 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.478776D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564565 2.599847 2 9 0 -3.557522 -0.954943 1.730064 3 9 0 -6.923281 -0.957160 -1.512501 4 8 0 -0.782779 0.322821 -1.210384 5 7 0 -2.190298 1.985953 0.815393 6 7 0 1.565138 -1.041410 0.233799 7 7 0 -1.982444 2.729206 -0.292496 8 7 0 -3.806069 3.454705 0.810810 9 7 0 8.666785 0.761388 -1.745552 10 6 0 -1.503945 -0.181647 -0.113383 11 6 0 -0.863047 -1.543072 0.272764 12 6 0 -1.380793 0.813995 1.059558 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774478 -2.470808 -0.935619 15 6 0 0.493387 -1.361066 0.887101 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407207 -0.213527 -1.795959 18 6 0 2.658288 -0.932647 1.062056 19 6 0 -5.260554 -0.968888 0.133989 20 6 0 -4.733962 -0.399615 -2.159410 21 6 0 -3.286089 2.421707 1.449381 22 6 0 2.398954 -1.179854 2.382901 23 6 0 -5.637168 -0.774500 -1.182761 24 6 0 3.955667 -0.572924 0.480653 25 6 0 -2.976458 3.597021 -0.247342 26 6 0 5.120970 -0.529094 1.253707 27 6 0 4.036755 -0.264991 -0.881337 28 6 0 6.332994 -0.185588 0.687559 29 6 0 5.244085 0.079138 -1.459172 30 6 0 6.400913 0.121024 -0.675742 31 6 0 7.650897 0.474468 -1.265728 32 1 0 -1.516430 -1.984724 1.025793 33 1 0 -0.338438 1.115715 1.144981 34 1 0 -1.705056 0.377094 1.998837 35 1 0 -0.101385 -2.047781 -1.676932 36 1 0 -1.756116 -2.607137 -1.386217 37 1 0 -0.393861 -3.444496 -0.632658 38 1 0 -1.026621 1.258981 -1.300827 39 1 0 -2.679432 0.074206 -2.539691 40 1 0 -5.971774 -1.258432 0.891831 41 1 0 -5.066949 -0.258643 -3.176645 42 1 0 -3.653552 1.968103 2.354584 43 1 0 3.073661 -1.158554 3.221172 44 1 0 -3.098441 4.356332 -1.001414 45 1 0 5.086146 -0.769621 2.306652 46 1 0 3.136916 -0.298979 -1.476862 47 1 0 7.227899 -0.155394 1.291803 48 1 0 5.297845 0.316125 -2.511844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941258 3.369688 6.040044 2.975044 0.000000 6 N 2.557699 5.337409 8.666597 3.075630 4.858650 7 N 5.852349 4.488271 6.284073 2.841198 1.350202 8 N 7.008626 4.511297 5.880419 4.799396 2.183568 9 N 9.328522 12.824172 15.686231 9.474861 11.222043 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883898 6.361732 2.398230 1.445130 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141141 6.358592 2.807121 4.993326 15 C 1.743285 4.157570 7.805651 2.977166 4.290670 16 C 5.210129 1.351995 3.580547 3.719839 3.282609 17 C 6.197000 3.606262 3.605012 2.741932 3.624602 18 C 2.533484 6.251642 9.921461 4.310583 5.664615 19 C 6.520859 2.334089 2.340026 4.850394 4.315307 20 C 7.351502 4.101269 2.349992 4.127277 4.583734 21 C 5.785914 3.399150 5.780886 4.212628 1.338873 22 C 1.710330 5.996365 10.105830 5.029229 5.791429 23 C 7.462256 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625941 11.066698 5.110267 6.665792 25 C 6.972078 4.996814 6.157808 4.057100 2.083985 26 C 4.692452 8.701982 12.365238 6.453817 7.744174 27 C 4.963107 8.060304 10.999993 4.866385 6.835337 28 C 6.063484 9.975021 13.459733 7.382065 8.796502 29 C 6.277297 9.418537 12.211533 6.036917 8.004976 30 C 6.748448 10.301264 13.393908 7.206385 8.916857 31 C 8.171240 11.689596 14.646402 8.435220 10.171763 32 H 2.788483 2.392176 6.060764 3.295982 4.032945 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184657 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974616 6.910482 2.510323 5.181337 36 H 4.820728 3.960558 5.425676 3.092403 5.111954 37 H 3.909471 4.667879 7.042321 3.831149 5.900324 38 H 5.131483 4.526944 6.302910 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892379 40 H 6.938880 2.573587 2.603255 5.817675 4.983115 41 H 8.298858 5.180636 2.589067 4.749568 5.408299 42 H 5.648144 2.990559 5.848301 4.863875 2.123803 43 H 2.442527 6.799813 11.062868 6.058489 6.586726 44 H 7.925321 5.990106 6.566872 4.655660 3.121571 45 H 4.421454 8.664860 12.603468 6.928726 7.922353 46 H 4.892311 7.451856 10.081767 3.977644 6.233342 47 H 6.760438 10.823893 14.448627 8.405985 9.670303 48 H 7.097880 9.900855 12.327848 6.218346 8.362483 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589552 10.926562 13.013878 0.000000 10 C 3.206088 2.955353 4.401927 10.343937 0.000000 11 C 2.479771 4.452519 5.824830 10.010086 1.553492 12 C 3.578116 2.420345 3.594050 10.431933 1.543457 13 C 4.636084 3.281085 4.147205 11.760141 1.526418 14 C 2.980691 5.377075 6.881298 10.012019 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074042 4.245449 12.876852 2.557954 17 C 5.434107 3.598615 4.517772 12.113393 2.540567 18 C 1.375796 6.064683 7.816642 6.845031 4.389743 19 C 6.826807 4.960222 4.705507 14.159707 3.846174 20 C 6.768900 4.565714 4.953683 13.457311 3.829718 21 C 6.083192 2.197313 1.321075 12.483407 3.520756 22 C 2.309341 6.452530 7.902716 7.752306 4.739248 23 C 7.345141 5.140578 5.021297 14.397179 4.310287 24 C 2.448478 6.838346 8.750734 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076860 4.057656 26 C 3.734518 7.966540 9.785645 4.820135 6.773416 27 C 2.820505 6.748534 8.843607 4.820528 5.594288 28 C 4.865263 8.865836 10.773464 3.501910 7.877763 29 C 4.201955 7.785031 9.922326 3.501764 6.885860 30 C 5.056010 8.788069 10.840007 2.586259 7.930614 31 C 6.448482 9.941442 12.018980 1.159561 9.250379 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017788 2.715226 4.196071 9.464395 2.150590 34 H 3.977648 3.295388 3.911183 11.033731 2.194109 35 H 2.727815 5.317392 7.084554 9.207439 2.809683 36 H 4.013313 5.451973 6.765735 10.959605 2.750763 37 H 3.219200 6.383879 7.831076 10.051034 3.485416 38 H 3.789999 2.022842 4.123778 9.716352 1.926985 39 H 5.191649 3.547493 4.891109 11.394714 2.708172 40 H 7.568695 5.763562 5.187534 15.010758 4.704404 41 H 7.498562 5.172981 5.592724 13.845719 4.699414 42 H 6.386675 3.221632 2.148601 13.040627 3.915749 43 H 3.348696 7.281809 8.626859 7.722536 5.747007 44 H 7.239498 2.096557 2.144254 12.324686 4.891244 45 H 4.094885 8.304355 9.957608 5.620082 7.044969 46 H 2.438862 6.064690 8.217580 5.637022 4.838433 47 H 5.828486 9.780661 11.619493 3.483735 8.844226 48 H 4.828515 7.984427 10.186853 3.483564 7.229436 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483952 17 C 3.538368 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400561 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816255 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432126 5.994424 5.376800 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066364 2.783885 5.155996 6.497084 24 C 4.919797 5.544049 6.993835 5.289807 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148078 6.641875 8.275833 6.581771 4.716047 27 C 5.193602 5.855007 7.017618 5.293066 4.109040 28 C 7.334700 7.787173 9.377773 7.640229 5.960082 29 C 6.551964 7.125519 8.283537 6.557395 5.490748 30 C 7.512256 8.002900 9.385548 7.633568 6.287919 31 C 8.883955 9.332398 10.683362 8.931437 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715759 1.085484 2.893258 4.193752 3.015014 35 H 2.153178 4.161132 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641038 6.465978 41 H 5.587573 5.716967 3.413997 5.323643 6.974719 42 H 4.944617 2.859106 3.758217 6.230443 5.516699 43 H 4.933420 5.329698 7.130502 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334652 6.773801 8.533728 6.910374 4.843383 46 H 4.539676 5.299229 6.185947 4.506527 3.701972 47 H 8.272091 8.666212 10.353244 8.623258 6.853544 48 H 7.011935 7.589927 8.540383 6.864735 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410689 4.182268 6.836471 4.138225 4.804120 22 C 6.631671 7.218598 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715182 1.466500 9.231235 9.083481 25 C 4.525715 4.135703 7.347298 5.119574 4.766333 26 C 9.090074 9.062552 2.502876 10.450992 10.430044 27 C 8.091659 7.500117 2.474412 9.379036 8.864371 28 C 10.282298 10.051874 3.768529 11.633158 11.429285 29 C 9.407506 8.662790 3.750553 10.676328 10.014038 30 C 10.429310 9.877552 4.258803 11.740246 11.245345 31 C 11.772173 11.092166 5.685481 13.067060 12.447788 32 H 2.762475 3.830726 4.305397 3.980667 4.796937 33 H 4.117803 4.453466 3.630844 5.440120 5.704021 34 H 2.948164 4.200789 4.650995 4.234489 5.202746 35 H 4.557936 3.782475 4.044919 5.573192 4.940649 36 H 3.381489 2.936555 5.318356 4.156437 3.786628 37 H 4.560224 4.568663 4.300820 5.513718 5.517133 38 H 3.949350 2.842644 4.895407 4.994826 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353150 4.695444 7.065713 4.017389 5.210520 43 H 7.544015 8.250232 2.210283 8.889647 9.512394 44 H 5.393260 4.648683 8.085242 5.858485 5.160903 45 H 9.206335 9.448687 2.733147 10.574232 10.794310 46 H 7.338017 6.552455 2.660211 8.576778 7.901058 47 H 11.206763 11.074436 4.640932 12.568364 12.452174 48 H 9.750049 8.750483 4.615133 10.960451 10.063481 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761458 8.800995 0.000000 24 C 7.896156 2.531850 9.738073 0.000000 25 C 2.087129 7.657138 5.202364 8.122362 0.000000 26 C 8.912024 3.017936 11.033320 1.399095 9.211206 27 C 8.140924 3.764919 9.692020 1.398718 8.031329 28 C 9.995255 4.397661 12.129704 2.417545 10.091981 29 C 9.311884 4.943820 10.918186 2.418290 9.023378 30 C 10.180732 5.202235 12.081988 2.792497 10.010053 31 C 11.435962 6.605466 13.346890 4.219194 11.123314 32 H 4.767364 4.221349 4.829373 5.677517 5.908336 33 H 3.238352 3.780925 6.088337 4.661777 3.880025 34 H 2.642349 4.406188 5.187508 5.937273 4.126707 35 H 6.316051 4.846363 5.701785 4.825976 6.494118 36 H 5.972496 5.788608 4.296804 6.344106 6.424784 37 H 6.863834 4.692762 5.909634 5.329520 7.510076 38 H 3.744433 5.590379 5.040449 5.599352 3.221510 39 H 4.668136 7.182936 3.363000 7.318865 4.213468 40 H 4.589901 8.502855 2.156405 9.959572 5.817651 41 H 5.635233 9.353977 2.137014 9.740749 5.274193 42 H 1.077115 6.822262 4.895857 8.238242 3.143541 43 H 7.510255 1.076282 9.768351 2.937915 8.440973 44 H 3.128000 8.504369 5.727430 8.732383 1.077060 45 H 9.000767 2.719394 11.276768 2.156605 9.518194 46 H 7.564392 4.027194 8.791881 2.139454 7.352814 47 H 10.826367 5.055563 13.115514 3.397027 10.980823 48 H 9.685490 5.882180 11.069347 3.398071 9.184571 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060071 7.492605 8.367419 33 H 5.702837 5.015439 6.812535 6.246652 7.051474 34 H 6.926113 6.455701 8.163720 7.767700 8.539653 35 H 6.178029 4.575535 7.103507 5.757191 6.927191 36 H 7.653873 6.268804 8.694720 7.498280 8.630455 37 H 6.517001 5.459071 7.590391 6.699669 7.673574 38 H 6.893166 5.304361 7.759150 6.382700 7.540155 39 H 8.694832 6.926208 9.576349 7.996853 9.269798 40 H 11.122583 10.212821 12.353139 11.537409 12.547651 41 H 11.112824 9.388605 12.037280 10.458548 11.743531 42 H 9.189132 8.637054 10.351254 9.863106 10.662402 43 H 2.908370 4.307736 4.241358 5.305492 5.281464 44 H 9.824035 8.501886 10.603473 9.386249 10.405845 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369718 3.318824 0.000000 34 H 9.909628 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899631 2.502526 4.719788 4.512963 1.770743 37 H 8.970907 2.478217 4.894752 4.821676 1.768294 38 H 8.712979 4.021778 2.544819 3.482210 3.454301 39 H 10.416279 4.278369 4.487962 4.651816 3.448697 40 H 13.900905 4.516142 6.118426 4.701626 6.456244 41 H 12.881485 5.765937 6.551651 6.204200 5.486983 42 H 11.963618 4.685916 3.630383 2.540570 6.708079 43 H 6.614388 5.154724 4.596225 5.166087 5.904495 44 H 11.431841 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834550 5.859187 6.894210 6.664316 46 H 4.584629 5.546047 4.577499 5.998521 3.685774 47 H 2.667699 8.937588 7.673768 8.976699 8.130984 48 H 2.667345 8.015181 6.766047 8.330101 5.952882 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061473 4.608891 2.381230 0.000000 40 H 4.977979 6.181914 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286115 42 H 6.206985 6.988950 4.556934 5.337572 4.233713 43 H 6.830312 5.665796 6.565461 8.234398 9.341076 44 H 7.102099 8.264603 3.738404 4.569296 6.585286 45 H 7.989386 6.769415 7.382076 9.192566 11.158774 46 H 5.410875 4.803472 4.448963 5.924422 9.460417 47 H 9.689961 8.521324 8.766943 10.624888 13.251718 48 H 7.718216 7.075954 6.508027 7.980992 11.877228 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392855 7.468758 0.000000 44 H 5.468514 4.156261 9.291880 0.000000 45 H 11.550453 9.158588 2.244485 10.208141 0.000000 46 H 8.378203 8.119734 4.776441 7.796002 4.282053 47 H 13.082085 11.137536 4.688975 11.499904 2.448326 48 H 10.401984 10.321756 6.323697 9.439400 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198487979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800324741 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000655 -0.000003254 -0.000001972 2 9 0.000000415 -0.000003358 -0.000000802 3 9 0.000000139 0.000000005 -0.000000524 4 8 -0.000000220 0.000001369 0.000000611 5 7 -0.000000394 -0.000001840 0.000003006 6 7 0.000000367 0.000000127 -0.000001358 7 7 -0.000000845 -0.000000119 0.000003865 8 7 -0.000000836 -0.000002188 0.000004930 9 7 -0.000000399 0.000004843 0.000000371 10 6 0.000000039 -0.000000291 0.000000003 11 6 0.000000446 -0.000000639 -0.000001833 12 6 -0.000000150 -0.000001844 0.000001319 13 6 0.000000090 -0.000000199 -0.000000096 14 6 0.000000598 0.000001015 -0.000003072 15 6 0.000000425 -0.000001033 -0.000001760 16 6 0.000000176 -0.000001746 -0.000000510 17 6 -0.000000176 0.000001406 0.000000069 18 6 0.000000375 -0.000000619 -0.000001336 19 6 0.000000237 -0.000001705 -0.000000740 20 6 -0.000000130 0.000001491 0.000000046 21 6 -0.000000756 -0.000002776 0.000003626 22 6 0.000000540 -0.000002484 -0.000001748 23 6 0.000000120 -0.000000063 -0.000000375 24 6 0.000000128 0.000000483 -0.000000979 25 6 -0.000001235 -0.000000516 0.000005326 26 6 0.000000196 -0.000000194 -0.000001082 27 6 -0.000000040 0.000002332 -0.000000511 28 6 0.000000092 0.000000900 -0.000000656 29 6 -0.000000231 0.000003466 -0.000000249 30 6 -0.000000126 0.000002740 -0.000000237 31 6 -0.000000234 0.000003904 0.000000051 32 1 0.000000632 -0.000001814 -0.000002376 33 1 -0.000000231 -0.000001626 0.000001643 34 1 0.000000021 -0.000003175 0.000000822 35 1 0.000000429 0.000002210 -0.000002601 36 1 0.000000589 0.000001330 -0.000003194 37 1 0.000000914 0.000000722 -0.000004423 38 1 -0.000000523 0.000001443 0.000001915 39 1 -0.000000261 0.000002607 0.000000466 40 1 0.000000428 -0.000002924 -0.000001013 41 1 -0.000000229 0.000002758 0.000000249 42 1 -0.000000395 -0.000004237 0.000003128 43 1 0.000000585 -0.000003408 -0.000001686 44 1 -0.000001361 0.000000385 0.000006246 45 1 0.000000409 -0.000001615 -0.000001341 46 1 -0.000000063 0.000002881 -0.000000553 47 1 0.000000131 0.000000363 -0.000000729 48 1 -0.000000338 0.000004887 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000025 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=-3.48D-11 R= 4.71D-01 Trust test= 4.71D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00255 0.00360 0.00380 0.00633 Eigenvalues --- 0.00838 0.01004 0.01303 0.01453 0.01611 Eigenvalues --- 0.01762 0.01871 0.01947 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02207 0.02229 0.02234 Eigenvalues --- 0.02239 0.02244 0.02256 0.02282 0.02285 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02506 Eigenvalues --- 0.02543 0.02607 0.02765 0.03296 0.04042 Eigenvalues --- 0.04920 0.04988 0.05209 0.05514 0.05648 Eigenvalues --- 0.05675 0.05754 0.06014 0.06489 0.06564 Eigenvalues --- 0.07614 0.08318 0.08678 0.09363 0.12650 Eigenvalues --- 0.14759 0.15401 0.15590 0.15982 0.15995 Eigenvalues --- 0.15998 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16027 0.16056 0.16087 0.16604 0.17347 Eigenvalues --- 0.18139 0.19995 0.20543 0.21941 0.22185 Eigenvalues --- 0.22713 0.22864 0.23119 0.24016 0.24092 Eigenvalues --- 0.24354 0.24553 0.24764 0.24977 0.25084 Eigenvalues --- 0.25275 0.25900 0.26960 0.27104 0.27723 Eigenvalues --- 0.28598 0.29506 0.29837 0.30656 0.31871 Eigenvalues --- 0.33185 0.33536 0.34428 0.34922 0.35000 Eigenvalues --- 0.35026 0.35049 0.35339 0.35525 0.35889 Eigenvalues --- 0.35938 0.35952 0.35983 0.36027 0.36074 Eigenvalues --- 0.36154 0.36327 0.36501 0.36555 0.36973 Eigenvalues --- 0.37788 0.41718 0.42677 0.42883 0.43088 Eigenvalues --- 0.43685 0.44978 0.45484 0.46411 0.47010 Eigenvalues --- 0.47230 0.47447 0.48054 0.48231 0.48421 Eigenvalues --- 0.48652 0.50088 0.50182 0.51694 0.52511 Eigenvalues --- 0.53551 0.53788 0.56032 0.57473 0.61514 Eigenvalues --- 0.65796 0.66843 1.28654 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.04070609D-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: 0.79159 0.20841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 -0.00000 0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 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-3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.203474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599852 2 9 0 -3.557524 -0.954945 1.730064 3 9 0 -6.923277 -0.957164 -1.512506 4 8 0 -0.782777 0.322823 -1.210379 5 7 0 -2.190302 1.985954 0.815393 6 7 0 1.565139 -1.041409 0.233802 7 7 0 -1.982444 2.729209 -0.292495 8 7 0 -3.806077 3.454703 0.810803 9 7 0 8.666785 0.761381 -1.745559 10 6 0 -1.503945 -0.181645 -0.113380 11 6 0 -0.863046 -1.543069 0.272768 12 6 0 -1.380796 0.813997 1.059561 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774477 -2.470807 -0.935614 15 6 0 0.493388 -1.361062 0.887105 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407204 -0.213527 -1.795958 18 6 0 2.658289 -0.932645 1.062058 19 6 0 -5.260554 -0.968892 0.133985 20 6 0 -4.733959 -0.399616 -2.159412 21 6 0 -3.286098 2.421705 1.449376 22 6 0 2.398956 -1.179847 2.382903 23 6 0 -5.637166 -0.774503 -1.182765 24 6 0 3.955668 -0.572924 0.480653 25 6 0 -2.976461 3.597021 -0.247345 26 6 0 5.120975 -0.529107 1.253703 27 6 0 4.036753 -0.264979 -0.881334 28 6 0 6.332999 -0.185603 0.687553 29 6 0 5.244082 0.079148 -1.459171 30 6 0 6.400913 0.121020 -0.675745 31 6 0 7.650897 0.474463 -1.265733 32 1 0 -1.516428 -1.984721 1.025798 33 1 0 -0.338442 1.115718 1.144986 34 1 0 -1.705061 0.377097 1.998840 35 1 0 -0.101384 -2.047780 -1.676927 36 1 0 -1.756114 -2.607138 -1.386210 37 1 0 -0.393858 -3.444495 -0.632652 38 1 0 -1.026620 1.258983 -1.300823 39 1 0 -2.679428 0.074208 -2.539690 40 1 0 -5.971774 -1.258437 0.891826 41 1 0 -5.066944 -0.258643 -3.176647 42 1 0 -3.653563 1.968100 2.354577 43 1 0 3.073663 -1.158545 3.221175 44 1 0 -3.098442 4.356331 -1.001417 45 1 0 5.086153 -0.769645 2.306645 46 1 0 3.136911 -0.298957 -1.476856 47 1 0 7.227905 -0.155421 1.291794 48 1 0 5.297839 0.316144 -2.511841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941257 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858654 7 N 5.852347 4.488275 6.284075 2.841198 1.350203 8 N 7.008627 4.511299 5.880414 4.799394 2.183568 9 N 9.328522 12.824175 15.686228 9.474860 11.222049 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310581 5.664619 19 C 6.520862 2.334089 2.340026 4.850394 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583732 21 C 5.785915 3.399151 5.780881 4.212626 1.338873 22 C 1.710330 5.996369 10.105832 5.029227 5.791431 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066697 5.110266 6.665798 25 C 6.972077 4.996817 6.157807 4.057099 2.083985 26 C 4.692452 8.701989 12.365240 6.453819 7.744186 27 C 4.963106 8.060304 10.999989 4.866380 6.835335 28 C 6.063484 9.975027 13.459733 7.382067 8.796514 29 C 6.277296 9.418537 12.211528 6.036912 8.004975 30 C 6.748448 10.301267 13.393906 7.206384 8.916863 31 C 8.171240 11.689599 14.646399 8.435219 10.171769 32 H 2.788484 2.392175 6.060766 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510323 5.181337 36 H 4.820729 3.960553 5.425674 3.092406 5.111954 37 H 3.909473 4.667876 7.042320 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648148 2.990557 5.848293 4.863873 2.123803 43 H 2.442527 6.799817 11.062871 6.058486 6.586728 44 H 7.925319 5.990109 6.566872 4.655658 3.121571 45 H 4.421454 8.664868 12.603472 6.928730 7.922371 46 H 4.892310 7.451853 10.081760 3.977634 6.233332 47 H 6.760438 10.823900 14.448628 8.405987 9.670319 48 H 7.097879 9.900853 12.327841 6.218340 8.362477 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926565 13.013886 0.000000 10 C 3.206089 2.955353 4.401926 10.343938 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578120 2.420345 3.594050 10.431939 1.543457 13 C 4.636085 3.281087 4.147202 11.760140 1.526418 14 C 2.980690 5.377076 6.881296 10.012016 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074045 4.245448 12.876852 2.557954 17 C 5.434107 3.598616 4.517766 12.113389 2.540567 18 C 1.375796 6.064684 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705505 14.159706 3.846174 20 C 6.768900 4.565715 4.953676 13.457307 3.829718 21 C 6.083196 2.197313 1.321075 12.483416 3.520754 22 C 2.309340 6.452529 7.902720 7.752306 4.739249 23 C 7.345141 5.140580 5.021292 14.397176 4.310287 24 C 2.448478 6.838349 8.750740 5.378755 5.505756 25 C 6.509429 1.320305 1.352107 12.076865 4.057655 26 C 3.734517 7.966549 9.785661 4.820135 6.773420 27 C 2.820504 6.748528 8.843604 4.820528 5.594286 28 C 4.865262 8.865845 10.773480 3.501910 7.877766 29 C 4.201955 7.785027 9.922325 3.501764 6.885858 30 C 5.056009 8.788072 10.840014 2.586259 7.930615 31 C 6.448482 9.941445 12.018988 1.159561 9.250380 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017793 2.715225 4.196072 9.464402 2.150590 34 H 3.977654 3.295388 3.911184 11.033739 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809683 36 H 4.013312 5.451975 6.765731 10.959602 2.750763 37 H 3.219198 6.383880 7.831074 10.051030 3.485416 38 H 3.789999 2.022842 4.123776 9.716352 1.926985 39 H 5.191648 3.547492 4.891102 11.394709 2.708172 40 H 7.568696 5.763565 5.187533 15.010758 4.704404 41 H 7.498561 5.172981 5.592716 13.845713 4.699414 42 H 6.386680 3.221632 2.148601 13.040639 3.915747 43 H 3.348696 7.281807 8.626863 7.722536 5.747007 44 H 7.239499 2.096557 2.144253 12.324689 4.891243 45 H 4.094884 8.304371 9.957631 5.620082 7.044974 46 H 2.438862 6.064676 8.217568 5.637023 4.838427 47 H 5.828486 9.780675 11.619514 3.483735 8.844231 48 H 4.828515 7.984417 10.186845 3.483564 7.229432 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473609 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544054 6.993835 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148077 6.641886 8.275836 6.581766 4.716047 27 C 5.193601 5.855006 7.017615 5.293066 4.109040 28 C 7.334699 7.787183 9.377775 7.640225 5.960082 29 C 6.551963 7.125519 8.283534 6.557395 5.490748 30 C 7.512255 8.002906 9.385548 7.633565 6.287919 31 C 8.883954 9.332404 10.683362 8.931434 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758211 6.230440 5.516702 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334651 6.773815 8.533733 6.910367 4.843383 46 H 4.539675 5.299222 6.185941 4.506531 3.701971 47 H 8.272090 8.666225 10.353247 8.623252 6.853544 48 H 7.011935 7.589924 8.540378 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182262 6.836477 4.138222 4.804114 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715181 1.466500 9.231236 9.083479 25 C 4.525716 4.135700 7.347300 5.119575 4.766330 26 C 9.090078 9.062553 2.502876 10.450996 10.430045 27 C 8.091657 7.500112 2.474411 9.379034 8.864366 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407504 8.662785 3.750553 10.676325 10.014033 30 C 10.429311 9.877549 4.258803 11.740246 11.245341 31 C 11.772174 11.092163 5.685481 13.067059 12.447784 32 H 2.762476 3.830728 4.305397 3.980668 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948163 4.200788 4.651001 4.234488 5.202745 35 H 4.557933 3.782473 4.044918 5.573189 4.940646 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560222 4.568664 4.300818 5.513716 5.517133 38 H 3.949351 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353145 4.695437 7.065721 4.017383 5.210511 43 H 7.544017 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648681 8.085243 5.858487 5.160901 45 H 9.206341 9.448690 2.733146 10.574237 10.794313 46 H 7.338012 6.552448 2.660211 8.576773 7.901051 47 H 11.206768 11.074437 4.640932 12.568368 12.452174 48 H 9.750045 8.750476 4.615133 10.960446 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761453 8.800997 0.000000 24 C 7.896164 2.531850 9.738072 0.000000 25 C 2.087128 7.657139 5.202363 8.122366 0.000000 26 C 8.912040 3.017937 11.033321 1.399094 9.211218 27 C 8.140923 3.764918 9.692016 1.398718 8.031323 28 C 9.995271 4.397661 12.129704 2.417545 10.091993 29 C 9.311884 4.943819 10.918181 2.418290 9.023374 30 C 10.180740 5.202235 12.081986 2.792497 10.010058 31 C 11.435971 6.605466 13.346888 4.219194 11.123319 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661784 3.880025 34 H 2.642349 4.406193 5.187508 5.937280 4.126707 35 H 6.316049 4.846363 5.701781 4.825974 6.494116 36 H 5.972492 5.788608 4.296801 6.344105 6.424783 37 H 6.863832 4.692762 5.909633 5.329516 7.510076 38 H 3.744431 5.590376 5.040450 5.599352 3.221508 39 H 4.668130 7.182935 3.363000 7.318863 4.213464 40 H 4.589898 8.502859 2.156405 9.959573 5.817653 41 H 5.635226 9.353977 2.137014 9.740747 5.274190 42 H 1.077115 6.822269 4.895849 8.238252 3.143541 43 H 7.510261 1.076282 9.768353 2.937915 8.440973 44 H 3.128000 8.504368 5.727431 8.732385 1.077059 45 H 9.000789 2.719395 11.276771 2.156605 9.518213 46 H 7.564382 4.027193 8.791874 2.139454 7.352799 47 H 10.826388 5.055564 13.115516 3.397027 10.980840 48 H 9.685484 5.882180 11.069340 3.398071 9.184560 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367419 33 H 5.702850 5.015439 6.812547 6.246654 7.051482 34 H 6.926125 6.455702 8.163732 7.767703 8.539661 35 H 6.178025 4.575536 7.103503 5.757191 6.927188 36 H 7.653869 6.268805 8.694715 7.498280 8.630452 37 H 6.516993 5.459073 7.590383 6.699669 7.673570 38 H 6.893170 5.304355 7.759153 6.382695 7.540155 39 H 8.694832 6.926202 9.576348 7.996847 9.269794 40 H 11.122588 10.212819 12.353143 11.537407 12.547652 41 H 11.112823 9.388600 12.037278 10.458542 11.743526 42 H 9.189150 8.637055 10.351272 9.863108 10.662413 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824046 8.501878 10.603483 9.386242 10.405848 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369726 3.318823 0.000000 34 H 9.909636 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712979 4.021778 2.544818 3.482210 3.454302 39 H 10.416275 4.278372 4.487961 4.651815 3.448696 40 H 13.900905 4.516143 6.118426 4.701626 6.456240 41 H 12.881480 5.765939 6.551650 6.204199 5.486981 42 H 11.963629 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596225 5.166092 5.904496 44 H 11.431844 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834549 5.859204 6.894226 6.664310 46 H 4.584629 5.546048 4.577493 5.998517 3.685779 47 H 2.667699 8.937587 7.673784 8.976714 8.130979 48 H 2.667345 8.015180 6.766046 8.330101 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977974 6.181911 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233708 43 H 6.830313 5.665796 6.565457 8.234397 9.341080 44 H 7.102099 8.264602 3.738402 4.569292 6.585289 45 H 7.989380 6.769402 7.382084 9.192568 11.158781 46 H 5.410879 4.803479 4.448950 5.924413 9.460412 47 H 9.689955 8.521313 8.766949 10.624888 13.251723 48 H 7.718218 7.075957 6.508018 7.980984 11.877224 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468511 4.156261 9.291879 0.000000 45 H 11.550455 9.158613 2.244487 10.208159 0.000000 46 H 8.378195 8.119727 4.776440 7.795985 4.282053 47 H 13.082085 11.137559 4.688976 11.499920 2.448326 48 H 10.401975 10.321753 6.323697 9.439387 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198178840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800015568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2761 2529. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2264 2031. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000658 -0.000003269 -0.000002013 2 9 0.000000411 -0.000003339 -0.000000811 3 9 0.000000129 0.000000004 -0.000000520 4 8 -0.000000215 0.000001353 0.000000637 5 7 -0.000000514 -0.000001754 0.000003009 6 7 0.000000280 0.000000143 -0.000001407 7 7 -0.000000822 -0.000000192 0.000003869 8 7 -0.000000879 -0.000002232 0.000005035 9 7 -0.000000364 0.000004841 0.000000351 10 6 0.000000042 -0.000000316 0.000000016 11 6 0.000000431 -0.000000585 -0.000001846 12 6 -0.000000176 -0.000001820 0.000001346 13 6 0.000000045 -0.000000219 -0.000000099 14 6 0.000000613 0.000001004 -0.000003096 15 6 0.000000453 -0.000001039 -0.000001747 16 6 0.000000199 -0.000001752 -0.000000559 17 6 -0.000000145 0.000001402 0.000000124 18 6 0.000000314 -0.000000657 -0.000001349 19 6 0.000000282 -0.000001704 -0.000000696 20 6 -0.000000112 0.000001496 0.000000033 21 6 -0.000000659 -0.000002844 0.000003694 22 6 0.000000529 -0.000002492 -0.000001639 23 6 0.000000071 -0.000000062 -0.000000406 24 6 0.000000181 0.000000505 -0.000000991 25 6 -0.000001168 -0.000000512 0.000005264 26 6 0.000000263 -0.000000179 -0.000001034 27 6 -0.000000009 0.000002337 -0.000000604 28 6 0.000000096 0.000000944 -0.000000744 29 6 -0.000000123 0.000003447 -0.000000198 30 6 -0.000000059 0.000002769 -0.000000308 31 6 -0.000000453 0.000003854 0.000000164 32 1 0.000000635 -0.000001806 -0.000002374 33 1 -0.000000256 -0.000001619 0.000001648 34 1 0.000000040 -0.000003169 0.000000780 35 1 0.000000418 0.000002202 -0.000002592 36 1 0.000000606 0.000001335 -0.000003184 37 1 0.000000914 0.000000725 -0.000004426 38 1 -0.000000507 0.000001449 0.000001900 39 1 -0.000000274 0.000002596 0.000000476 40 1 0.000000417 -0.000002926 -0.000001011 41 1 -0.000000236 0.000002759 0.000000239 42 1 -0.000000374 -0.000004206 0.000003078 43 1 0.000000596 -0.000003404 -0.000001683 44 1 -0.000001367 0.000000427 0.000006201 45 1 0.000000398 -0.000001592 -0.000001340 46 1 -0.000000078 0.000002856 -0.000000556 47 1 0.000000115 0.000000382 -0.000000721 48 1 -0.000000348 0.000004858 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000026 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= 1.82D-12 DEPred=-2.20D-12 R=-8.26D-01 Trust test=-8.26D-01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00244 0.00345 0.00377 0.00627 Eigenvalues --- 0.00837 0.01003 0.01309 0.01444 0.01612 Eigenvalues --- 0.01750 0.01872 0.01950 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02205 0.02228 0.02234 Eigenvalues --- 0.02239 0.02244 0.02257 0.02281 0.02285 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02543 0.02609 0.02766 0.03297 0.04053 Eigenvalues --- 0.04933 0.05002 0.05212 0.05500 0.05630 Eigenvalues --- 0.05673 0.05752 0.06005 0.06477 0.06573 Eigenvalues --- 0.07606 0.08325 0.08651 0.09365 0.12600 Eigenvalues --- 0.14789 0.15382 0.15585 0.15973 0.15991 Eigenvalues --- 0.15997 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16024 0.16057 0.16088 0.16534 0.17338 Eigenvalues --- 0.18174 0.20014 0.20474 0.21941 0.22168 Eigenvalues --- 0.22791 0.22873 0.23087 0.24026 0.24074 Eigenvalues --- 0.24337 0.24592 0.24761 0.24973 0.25078 Eigenvalues --- 0.25279 0.25896 0.26995 0.27142 0.27810 Eigenvalues --- 0.28646 0.29505 0.29931 0.30675 0.32125 Eigenvalues --- 0.33185 0.33525 0.34447 0.34911 0.35001 Eigenvalues --- 0.35029 0.35046 0.35335 0.35521 0.35868 Eigenvalues --- 0.35935 0.35951 0.35985 0.36029 0.36066 Eigenvalues --- 0.36148 0.36338 0.36495 0.36561 0.36965 Eigenvalues --- 0.37761 0.41718 0.42740 0.42904 0.43091 Eigenvalues --- 0.43678 0.45007 0.45548 0.46402 0.46933 Eigenvalues --- 0.47155 0.47443 0.47961 0.48239 0.48410 Eigenvalues --- 0.48618 0.49857 0.50154 0.51672 0.52558 Eigenvalues --- 0.53522 0.53777 0.56043 0.57479 0.61770 Eigenvalues --- 0.65799 0.66931 1.28652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.32520758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02705813D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.535454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564554 2.599837 2 9 0 -3.557521 -0.954968 1.730056 3 9 0 -6.923281 -0.957155 -1.512507 4 8 0 -0.782783 0.322841 -1.210378 5 7 0 -2.190309 1.985948 0.815414 6 7 0 1.565142 -1.041408 0.233789 7 7 0 -1.982457 2.729213 -0.292468 8 7 0 -3.806086 3.454694 0.810843 9 7 0 8.666805 0.761347 -1.745551 10 6 0 -1.503948 -0.181641 -0.113383 11 6 0 -0.863044 -1.543067 0.272750 12 6 0 -1.380800 0.813990 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470791 -0.935642 15 6 0 0.493390 -1.361062 0.887089 16 6 0 -3.929601 -0.772993 0.443070 17 6 0 -3.407211 -0.213507 -1.795957 18 6 0 2.658290 -0.932641 1.062048 19 6 0 -5.260554 -0.968900 0.133981 20 6 0 -4.733965 -0.399594 -2.159410 21 6 0 -3.286104 2.421691 1.449405 22 6 0 2.398952 -1.179843 2.382893 23 6 0 -5.637169 -0.774495 -1.182766 24 6 0 3.955671 -0.572923 0.480647 25 6 0 -2.976474 3.597024 -0.247306 26 6 0 5.120959 -0.529015 1.253721 27 6 0 4.036781 -0.265077 -0.881360 28 6 0 6.332986 -0.185520 0.687575 29 6 0 5.244114 0.079040 -1.459194 30 6 0 6.400926 0.121003 -0.675745 31 6 0 7.650914 0.474436 -1.265730 32 1 0 -1.516424 -1.984729 1.025776 33 1 0 -0.338446 1.115714 1.144995 34 1 0 -1.705062 0.377080 1.998843 35 1 0 -0.101383 -2.047753 -1.676952 36 1 0 -1.756111 -2.607120 -1.386238 37 1 0 -0.393850 -3.444480 -0.632691 38 1 0 -1.026626 1.259002 -1.300811 39 1 0 -2.679437 0.074239 -2.539687 40 1 0 -5.971772 -1.258456 0.891820 41 1 0 -5.066953 -0.258610 -3.176642 42 1 0 -3.653566 1.968076 2.354602 43 1 0 3.073657 -1.158545 3.221166 44 1 0 -3.098458 4.356341 -1.001371 45 1 0 5.086119 -0.769467 2.306683 46 1 0 3.136954 -0.299124 -1.476902 47 1 0 7.227877 -0.155264 1.291835 48 1 0 5.297890 0.315958 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941240 3.369692 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075637 4.858661 7 N 5.852332 4.488276 6.284071 2.841197 1.350203 8 N 7.008609 4.511303 5.880414 4.799395 2.183568 9 N 9.328523 12.824186 15.686247 9.474883 11.222082 10 C 3.786703 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809208 12 C 3.543426 2.883900 6.361731 2.398229 1.445131 13 C 4.970080 2.361562 4.124093 2.411426 2.822563 14 C 3.954066 4.141138 6.358593 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282610 17 C 6.196995 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921463 4.310584 5.664618 19 C 6.520854 2.334089 2.340026 4.850395 4.315307 20 C 7.351497 4.101269 2.349992 4.127277 4.583729 21 C 5.785897 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996360 10.105828 5.029223 5.791419 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066703 5.110275 6.665806 25 C 6.972060 4.996819 6.157805 4.057100 2.083985 26 C 4.692451 8.701974 12.365235 6.453805 7.744146 27 C 4.963109 8.060327 11.000012 4.866425 6.835408 28 C 6.063483 9.975017 13.459733 7.382061 8.796487 29 C 6.277298 9.418561 12.211554 6.036956 8.005048 30 C 6.748449 10.301275 13.393920 7.206403 8.916888 31 C 8.171241 11.689608 14.646416 8.435240 10.171799 32 H 2.788483 2.392174 6.060767 3.295982 4.032946 33 H 3.236942 3.872010 7.397239 2.524651 2.072518 34 H 3.184641 2.297434 6.429586 3.339557 2.055341 35 H 4.386745 4.974613 6.910480 2.510322 5.181336 36 H 4.820733 3.960553 5.425677 3.092405 5.111954 37 H 3.909483 4.667876 7.042324 3.831149 5.900324 38 H 5.131468 4.526947 6.302913 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892374 40 H 6.938874 2.573587 2.603256 5.817675 4.983117 41 H 8.298854 5.180636 2.589067 4.749569 5.408293 42 H 5.648129 2.990563 5.848294 4.863875 2.123803 43 H 2.442526 6.799807 11.062865 6.058482 6.586715 44 H 7.925303 5.990112 6.566869 4.655659 3.121571 45 H 4.421453 8.664838 12.603457 6.928698 7.922285 46 H 4.892315 7.451893 10.081796 3.977715 6.233458 47 H 6.760436 10.823880 14.448621 8.405970 9.670264 48 H 7.097882 9.900888 12.327878 6.218403 8.362588 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926606 13.013926 0.000000 10 C 3.206095 2.955353 4.401927 10.343956 0.000000 11 C 2.479772 4.452519 5.824831 10.010089 1.553492 12 C 3.578126 2.420345 3.594050 10.431962 1.543457 13 C 4.636089 3.281085 4.147203 11.760158 1.526418 14 C 2.980688 5.377075 6.881297 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074044 4.245450 12.876867 2.557954 17 C 5.434113 3.598611 4.517765 12.113411 2.540567 18 C 1.375797 6.064686 7.816647 6.845032 4.389745 19 C 6.826811 4.960223 4.705507 14.159722 3.846174 20 C 6.768905 4.565710 4.953675 13.457329 3.829718 21 C 6.083203 2.197313 1.321075 12.483450 3.520755 22 C 2.309340 6.452520 7.902706 7.752306 4.739243 23 C 7.345145 5.140576 5.021293 14.397195 4.310287 24 C 2.448479 6.838361 8.750749 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076910 4.057656 26 C 3.734520 7.966508 9.785612 4.820134 6.773406 27 C 2.820504 6.748613 8.843687 4.820529 5.594321 28 C 4.865265 8.865819 10.773446 3.501909 7.877759 29 C 4.201956 7.785114 9.922411 3.501764 6.885892 30 C 5.056012 8.788103 10.840043 2.586259 7.930629 31 C 6.448484 9.941483 12.019024 1.159561 9.250396 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017800 2.715225 4.196071 9.464427 2.150590 34 H 3.977658 3.295389 3.911184 11.033756 2.194109 35 H 2.727814 5.317390 7.084551 9.207436 2.809682 36 H 4.013311 5.451973 6.765733 10.959601 2.750763 37 H 3.219192 6.383879 7.831076 10.051016 3.485415 38 H 3.790006 2.022841 4.123777 9.716381 1.926986 39 H 5.191655 3.547486 4.891100 11.394734 2.708173 40 H 7.568698 5.763564 5.187536 15.010772 4.704403 41 H 7.498567 5.172974 5.592714 13.845738 4.699414 42 H 6.386686 3.221632 2.148601 13.040667 3.915749 43 H 3.348696 7.281797 8.626847 7.722537 5.747001 44 H 7.239509 2.096557 2.144253 12.324740 4.891244 45 H 4.094889 8.304282 9.957529 5.620081 7.044944 46 H 2.438860 6.064823 8.217708 5.637022 4.838488 47 H 5.828489 9.780617 11.619445 3.483735 8.844213 48 H 4.828514 7.984550 10.186978 3.483565 7.229481 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400565 5.861015 4.259170 2.213808 19 C 4.437006 4.368970 2.443187 4.850226 5.816256 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473598 6.137138 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155997 6.497085 24 C 4.919799 5.544060 6.993841 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148081 6.641854 8.275826 6.581787 4.716049 27 C 5.193603 5.855063 7.017645 5.293041 4.109041 28 C 7.334703 7.787162 9.377771 7.640241 5.960083 29 C 6.551965 7.125574 8.283565 6.557373 5.490749 30 C 7.512258 8.002924 9.385562 7.633563 6.287921 31 C 8.883958 9.332425 10.683378 8.931431 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443956 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720222 36 H 2.163798 4.222182 2.678808 1.088686 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756099 3.736588 39 H 3.718167 3.897220 2.125150 3.560761 4.885664 40 H 5.153965 5.039860 3.415769 5.641036 6.465977 41 H 5.587575 5.716964 3.413996 5.323647 6.974721 42 H 4.944618 2.859107 3.758214 6.230443 5.516702 43 H 4.933419 5.329689 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334657 6.773749 8.533709 6.910406 4.843386 46 H 4.539676 5.299321 6.185991 4.506480 3.701972 47 H 8.272094 8.666183 10.353233 8.623278 6.853546 48 H 7.011936 7.590005 8.540422 6.864699 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182261 6.836476 4.138224 4.804112 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715189 1.466500 9.231240 9.083487 25 C 4.525717 4.135698 7.347301 5.119576 4.766327 26 C 9.090066 9.062547 2.502876 10.450987 10.430040 27 C 8.091683 7.500143 2.474412 9.379057 8.864394 28 C 10.282296 10.051873 3.768530 11.633156 11.429286 29 C 9.407530 8.662818 3.750553 10.676350 10.014063 30 C 10.429322 9.877566 4.258804 11.740258 11.245358 31 C 11.772187 11.092183 5.685482 13.067073 12.447804 32 H 2.762476 3.830729 4.305397 3.980668 4.796940 33 H 4.117803 4.453464 3.630849 5.440120 5.704019 34 H 2.948164 4.200787 4.650999 4.234489 5.202745 35 H 4.557933 3.782475 4.044922 5.573190 4.940649 36 H 3.381486 2.936560 5.318357 4.156435 3.786632 37 H 4.560223 4.568667 4.300819 5.513718 5.517137 38 H 3.949353 2.842646 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353149 4.695438 7.065718 4.017386 5.210512 43 H 7.544010 8.250228 2.210283 8.889642 9.512390 44 H 5.393263 4.648678 8.085245 5.858487 5.160897 45 H 9.206317 9.448672 2.733147 10.574216 10.794297 46 H 7.338055 6.552497 2.660212 8.576811 7.901094 47 H 11.206753 11.074428 4.640932 12.568355 12.452167 48 H 9.750084 8.750523 4.615134 10.960483 10.063516 21 22 23 24 25 21 C 0.000000 22 C 6.794284 0.000000 23 C 4.761453 8.800993 0.000000 24 C 7.896171 2.531850 9.738078 0.000000 25 C 2.087129 7.657127 5.202361 8.122377 0.000000 26 C 8.911995 3.017934 11.033315 1.399095 9.211172 27 C 8.140996 3.764921 9.692041 1.398718 8.031412 28 C 9.995240 4.397660 12.129703 2.417546 10.091961 29 C 9.311959 4.943821 10.918208 2.418290 9.023467 30 C 10.180764 5.202236 12.082000 2.792498 10.010090 31 C 11.436000 6.605466 13.346904 4.219195 11.123359 32 H 4.767364 4.221348 4.829375 5.677516 5.908337 33 H 3.238353 3.780915 6.088335 4.661791 3.880025 34 H 2.642350 4.406181 5.187507 5.937283 4.126708 35 H 6.316049 4.846368 5.701783 4.825977 6.494116 36 H 5.972494 5.788611 4.296804 6.344106 6.424784 37 H 6.863834 4.692769 5.909636 5.329512 7.510076 38 H 3.744432 5.590369 5.040452 5.599360 3.221509 39 H 4.668129 7.182934 3.363000 7.318873 4.213461 40 H 4.589901 8.502852 2.156405 9.959576 5.817654 41 H 5.635224 9.353975 2.137014 9.740756 5.274185 42 H 1.077115 6.822255 4.895850 8.238257 3.143541 43 H 7.510245 1.076282 9.768347 2.937915 8.440960 44 H 3.128000 8.504357 5.727429 8.732398 1.077059 45 H 9.000696 2.719390 11.276754 2.156606 9.518115 46 H 7.564508 4.027198 8.791913 2.139454 7.352950 47 H 10.826326 5.055560 13.115507 3.397028 10.980774 48 H 9.685600 5.882183 11.069379 3.398071 9.184704 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367420 33 H 5.702811 5.015506 6.812522 6.246717 7.051501 34 H 6.926094 6.455749 8.163710 7.767748 8.539674 35 H 6.178047 4.575511 7.103521 5.757171 6.927189 36 H 7.653888 6.268785 8.694731 7.498262 8.630452 37 H 6.517025 5.459023 7.590406 6.699623 7.673559 38 H 6.893144 5.304418 7.759138 6.382757 7.540178 39 H 8.694828 6.926237 9.576349 7.996884 9.269814 40 H 11.122577 10.212840 12.353137 11.537429 12.547662 41 H 11.112821 9.388628 12.037282 10.458573 11.743545 42 H 9.189107 8.637121 10.351241 9.863175 10.662433 43 H 2.908366 4.307739 4.241355 5.305495 5.281465 44 H 9.823999 8.501973 10.603452 9.386343 10.405884 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318824 0.000000 34 H 9.909652 2.561364 1.772647 0.000000 35 H 8.162637 3.051402 4.245834 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512963 1.770743 37 H 8.970890 2.478217 4.894753 4.821677 1.768294 38 H 8.713006 4.021778 2.544816 3.482209 3.454300 39 H 10.416298 4.278373 4.487960 4.651814 3.448699 40 H 13.900917 4.516142 6.118426 4.701626 6.456240 41 H 12.881502 5.765941 6.551648 6.204198 5.486984 42 H 11.963654 4.685918 3.630385 2.540571 6.708078 43 H 6.614389 5.154722 4.596214 5.166078 5.904501 44 H 11.431889 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834556 5.859124 6.894162 6.664349 46 H 4.584628 5.546043 4.577610 5.998598 3.685723 47 H 2.667699 8.937591 7.673734 8.976673 8.131007 48 H 2.667345 8.015177 6.766138 8.330168 5.952847 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792654 0.000000 39 H 3.061480 4.608896 2.381231 0.000000 40 H 4.977976 6.181913 5.966547 4.938703 0.000000 41 H 4.436522 6.201560 4.705968 2.493339 4.286114 42 H 6.206983 6.988951 4.556933 5.337566 4.233712 43 H 6.830315 5.665803 6.565450 8.234395 9.341071 44 H 7.102099 8.264602 3.738404 4.569288 6.585290 45 H 7.989415 6.769467 7.382029 9.192551 11.158759 46 H 5.410837 4.803388 4.449064 5.924467 9.460447 47 H 9.689981 8.521354 8.766915 10.624881 13.251709 48 H 7.718185 7.075886 6.508112 7.981036 11.877257 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392852 7.468749 0.000000 44 H 5.468505 4.156261 9.291867 0.000000 45 H 11.550442 9.158522 2.244474 10.208058 0.000000 46 H 8.378237 8.119839 4.776448 7.796144 4.282053 47 H 13.082081 11.137498 4.688970 11.499852 2.448324 48 H 10.402019 10.321856 6.323702 9.439544 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193497710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795334461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003304 -0.000002014 2 9 0.000000424 -0.000003351 -0.000000832 3 9 0.000000186 0.000000008 -0.000000491 4 8 -0.000000173 0.000001347 0.000000608 5 7 -0.000000503 -0.000001903 0.000002815 6 7 0.000000327 0.000000079 -0.000001486 7 7 -0.000000675 -0.000000131 0.000004069 8 7 -0.000001008 -0.000002185 0.000005022 9 7 -0.000000317 0.000004819 0.000000299 10 6 0.000000081 -0.000000170 0.000000003 11 6 0.000000451 -0.000000701 -0.000001820 12 6 -0.000000232 -0.000001716 0.000001343 13 6 0.000000038 -0.000000235 -0.000000068 14 6 0.000000593 0.000000960 -0.000003126 15 6 0.000000377 -0.000000959 -0.000001658 16 6 0.000000100 -0.000001770 -0.000000569 17 6 -0.000000164 0.000001374 0.000000071 18 6 0.000000265 -0.000000710 -0.000001323 19 6 0.000000418 -0.000001686 -0.000000617 20 6 -0.000000108 0.000001491 0.000000036 21 6 -0.000000583 -0.000002719 0.000003758 22 6 0.000000579 -0.000002402 -0.000001645 23 6 -0.000000011 -0.000000068 -0.000000490 24 6 0.000000270 0.000000517 -0.000000943 25 6 -0.000001238 -0.000000596 0.000005236 26 6 0.000000240 -0.000000220 -0.000000967 27 6 -0.000000026 0.000002395 -0.000000691 28 6 0.000000123 0.000000875 -0.000000593 29 6 -0.000000284 0.000003467 -0.000000282 30 6 -0.000000055 0.000002735 -0.000000325 31 6 -0.000000435 0.000003932 0.000000216 32 1 0.000000600 -0.000001806 -0.000002390 33 1 -0.000000270 -0.000001629 0.000001680 34 1 0.000000058 -0.000003162 0.000000753 35 1 0.000000428 0.000002205 -0.000002602 36 1 0.000000628 0.000001344 -0.000003168 37 1 0.000000899 0.000000742 -0.000004420 38 1 -0.000000572 0.000001397 0.000001910 39 1 -0.000000273 0.000002620 0.000000492 40 1 0.000000397 -0.000002925 -0.000001017 41 1 -0.000000232 0.000002758 0.000000221 42 1 -0.000000367 -0.000004225 0.000003062 43 1 0.000000617 -0.000003431 -0.000001707 44 1 -0.000001357 0.000000414 0.000006199 45 1 0.000000387 -0.000001610 -0.000001370 46 1 -0.000000048 0.000002892 -0.000000532 47 1 0.000000131 0.000000346 -0.000000717 48 1 -0.000000354 0.000004898 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000041 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= 1.41D-11 DEPred=-1.54D-11 R=-9.18D-01 Trust test=-9.18D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00256 0.00346 0.00380 0.00633 Eigenvalues --- 0.00837 0.01004 0.01302 0.01460 0.01612 Eigenvalues --- 0.01762 0.01872 0.01948 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02233 Eigenvalues --- 0.02239 0.02244 0.02256 0.02284 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02507 Eigenvalues --- 0.02543 0.02608 0.02768 0.03296 0.04044 Eigenvalues --- 0.04927 0.04990 0.05211 0.05518 0.05664 Eigenvalues --- 0.05682 0.05756 0.06010 0.06502 0.06567 Eigenvalues --- 0.07616 0.08315 0.08676 0.09347 0.12615 Eigenvalues --- 0.14790 0.15341 0.15583 0.15984 0.15997 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16029 0.16058 0.16088 0.16569 0.17342 Eigenvalues --- 0.18150 0.19972 0.20438 0.21903 0.22157 Eigenvalues --- 0.22723 0.22860 0.23090 0.24015 0.24095 Eigenvalues --- 0.24346 0.24579 0.24761 0.24972 0.25080 Eigenvalues --- 0.25280 0.25898 0.27016 0.27160 0.27762 Eigenvalues --- 0.28589 0.29499 0.29876 0.30555 0.31991 Eigenvalues --- 0.33194 0.33508 0.34426 0.34914 0.35002 Eigenvalues --- 0.35025 0.35046 0.35338 0.35516 0.35879 Eigenvalues --- 0.35936 0.35952 0.35981 0.36026 0.36068 Eigenvalues --- 0.36149 0.36337 0.36496 0.36559 0.36978 Eigenvalues --- 0.37741 0.41763 0.42702 0.42909 0.43097 Eigenvalues --- 0.43670 0.44988 0.45428 0.46404 0.46971 Eigenvalues --- 0.47157 0.47438 0.48006 0.48241 0.48424 Eigenvalues --- 0.48638 0.49931 0.50133 0.51674 0.52515 Eigenvalues --- 0.53523 0.53777 0.56037 0.57470 0.61626 Eigenvalues --- 0.65781 0.66862 1.28694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-3.10299200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44383 0.55617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 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D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13940 D87 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.06975 0.00000 0.00004 -0.00000 0.00004 -3.06971 D90 0.07154 0.00000 0.00004 -0.00000 0.00004 0.07159 D91 0.07386 0.00000 0.00005 -0.00000 0.00005 0.07390 D92 -3.06803 0.00000 0.00005 -0.00000 0.00005 -3.06798 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.853026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564563 2.599843 2 9 0 -3.557521 -0.954952 1.730062 3 9 0 -6.923281 -0.957158 -1.512500 4 8 0 -0.782780 0.322827 -1.210383 5 7 0 -2.190301 1.985952 0.815399 6 7 0 1.565139 -1.041410 0.233795 7 7 0 -1.982447 2.729209 -0.292488 8 7 0 -3.806074 3.454702 0.810819 9 7 0 8.666791 0.761376 -1.745551 10 6 0 -1.503946 -0.181645 -0.113384 11 6 0 -0.863046 -1.543070 0.272759 12 6 0 -1.380795 0.813993 1.059560 13 6 0 -2.968589 -0.394122 -0.487054 14 6 0 -0.774477 -2.470802 -0.935627 15 6 0 0.493388 -1.361065 0.887097 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407209 -0.213520 -1.795958 18 6 0 2.658288 -0.932646 1.062053 19 6 0 -5.260554 -0.968892 0.133988 20 6 0 -4.733964 -0.399608 -2.159409 21 6 0 -3.286093 2.421702 1.449388 22 6 0 2.398953 -1.179851 2.382898 23 6 0 -5.637169 -0.774498 -1.182761 24 6 0 3.955668 -0.572924 0.480651 25 6 0 -2.976463 3.597022 -0.247331 26 6 0 5.120966 -0.529067 1.253712 27 6 0 4.036764 -0.265019 -0.881344 28 6 0 6.332991 -0.185565 0.687565 29 6 0 5.244095 0.079106 -1.459179 30 6 0 6.400917 0.121018 -0.675742 31 6 0 7.650902 0.474458 -1.265727 32 1 0 -1.516428 -1.984726 1.025787 33 1 0 -0.338440 1.115714 1.144985 34 1 0 -1.705058 0.377090 1.998839 35 1 0 -0.101384 -2.047772 -1.676939 36 1 0 -1.756114 -2.607131 -1.386225 37 1 0 -0.393858 -3.444492 -0.632670 38 1 0 -1.026623 1.258988 -1.300823 39 1 0 -2.679434 0.074217 -2.539690 40 1 0 -5.971773 -1.258440 0.891829 41 1 0 -5.066952 -0.258631 -3.176643 42 1 0 -3.653556 1.968094 2.354589 43 1 0 3.073660 -1.158553 3.221170 44 1 0 -3.098446 4.356335 -1.001401 45 1 0 5.086136 -0.769570 2.306663 46 1 0 3.136929 -0.299027 -1.476875 47 1 0 7.227891 -0.155350 1.291815 48 1 0 5.297860 0.316070 -2.511856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666599 3.075633 4.858653 7 N 5.852344 4.488274 6.284073 2.841197 1.350203 8 N 7.008621 4.511300 5.880417 4.799396 2.183568 9 N 9.328522 12.824176 15.686237 9.474869 11.222054 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141140 6.358593 2.807121 4.993326 15 C 1.743286 4.157569 7.805651 2.977166 4.290670 16 C 5.210126 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251642 9.921462 4.310584 5.664615 19 C 6.520857 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996362 10.105829 5.029228 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625942 11.066699 5.110270 6.665796 25 C 6.972073 4.996817 6.157807 4.057100 2.083985 26 C 4.692451 8.701978 12.365237 6.453813 7.744163 27 C 4.963107 8.060311 11.000000 4.866399 6.835360 28 C 6.063483 9.975018 13.459733 7.382064 8.796496 29 C 6.277297 9.418544 12.211541 6.036930 8.004999 30 C 6.748448 10.301267 13.393913 7.206391 8.916866 31 C 8.171240 11.689599 14.646407 8.435227 10.171774 32 H 2.788483 2.392175 6.060764 3.295982 4.032945 33 H 3.236956 3.872009 7.397240 2.524651 2.072518 34 H 3.184653 2.297433 6.429586 3.339557 2.055341 35 H 4.386740 4.974615 6.910482 2.510323 5.181337 36 H 4.820730 3.960556 5.425677 3.092403 5.111954 37 H 3.909475 4.667877 7.042322 3.831149 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938877 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408297 42 H 5.648140 2.990561 5.848298 4.863875 2.123803 43 H 2.442527 6.799810 11.062867 6.058488 6.586723 44 H 7.925315 5.990109 6.566871 4.655659 3.121571 45 H 4.421453 8.664851 12.603464 6.928717 7.922329 46 H 4.892313 7.451869 10.081778 3.977668 6.233380 47 H 6.760437 10.823887 14.448625 8.405980 9.670289 48 H 7.097880 9.900866 12.327860 6.218365 8.362517 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926575 13.013893 0.000000 10 C 3.206090 2.955353 4.401927 10.343943 0.000000 11 C 2.479771 4.452519 5.824830 10.010087 1.553492 12 C 3.578119 2.420345 3.594050 10.431941 1.543457 13 C 4.636086 3.281086 4.147204 11.760147 1.526418 14 C 2.980690 5.377075 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074043 4.245449 12.876857 2.557954 17 C 5.434110 3.598614 4.517768 12.113400 2.540567 18 C 1.375796 6.064683 7.816644 6.845031 4.389744 19 C 6.826808 4.960223 4.705507 14.159712 3.846174 20 C 6.768903 4.565713 4.953679 13.457318 3.829718 21 C 6.083195 2.197313 1.321075 12.483420 3.520755 22 C 2.309340 6.452527 7.902713 7.752306 4.739247 23 C 7.345143 5.140578 5.021295 14.397185 4.310287 24 C 2.448478 6.838350 8.750738 5.378755 5.505758 25 C 6.509430 1.320305 1.352107 12.076875 4.057656 26 C 3.734518 7.966528 9.785633 4.820134 6.773412 27 C 2.820505 6.748559 8.843633 4.820528 5.594299 28 C 4.865264 8.865829 10.773457 3.501910 7.877761 29 C 4.201956 7.785058 9.922353 3.501764 6.885871 30 C 5.056010 8.788079 10.840018 2.586259 7.930619 31 C 6.448483 9.941454 12.018993 1.159561 9.250385 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017791 2.715226 4.196071 9.464404 2.150590 34 H 3.977651 3.295388 3.911183 11.033738 2.194109 35 H 2.727814 5.317392 7.084553 9.207438 2.809683 36 H 4.013312 5.451973 6.765734 10.959604 2.750763 37 H 3.219198 6.383879 7.831076 10.051029 3.485416 38 H 3.790002 2.022842 4.123777 9.716362 1.926985 39 H 5.191652 3.547490 4.891104 11.394722 2.708173 40 H 7.568696 5.763564 5.187535 15.010762 4.704404 41 H 7.498564 5.172979 5.592719 13.845727 4.699414 42 H 6.386678 3.221632 2.148601 13.040639 3.915749 43 H 3.348696 7.281806 8.626856 7.722536 5.747005 44 H 7.239501 2.096557 2.144254 12.324703 4.891243 45 H 4.094886 8.304330 9.957581 5.620082 7.044960 46 H 2.438862 6.064734 8.217623 5.637022 4.838451 47 H 5.828487 9.780645 11.619476 3.483735 8.844222 48 H 4.828515 7.984467 10.186894 3.483564 7.229451 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400562 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816255 20 C 4.712426 4.803992 2.431738 4.633037 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376800 22 C 3.901955 4.473604 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155997 6.497084 24 C 4.919798 5.544052 6.993837 5.289807 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641867 8.275831 6.581777 4.716048 27 C 5.193602 5.855025 7.017627 5.293058 4.109041 28 C 7.334701 7.787168 9.377772 7.640233 5.960082 29 C 6.551964 7.125536 8.283547 6.557389 5.490749 30 C 7.512257 8.002907 9.385553 7.633567 6.287920 31 C 8.883956 9.332406 10.683368 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517279 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153965 5.039860 3.415769 5.641038 6.465977 41 H 5.587574 5.716966 3.413997 5.323645 6.974720 42 H 4.944617 2.859107 3.758215 6.230443 5.516700 43 H 4.933420 5.329696 7.130501 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334654 6.773782 8.533722 6.910385 4.843384 46 H 4.539676 5.299259 6.185963 4.506512 3.701972 47 H 8.272092 8.666201 10.353240 8.623265 6.853545 48 H 7.011936 7.589952 8.540396 6.864724 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182264 6.836472 4.138224 4.804117 22 C 6.631670 7.218598 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715185 1.466500 9.231236 9.083483 25 C 4.525716 4.135700 7.347299 5.119575 4.766330 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091667 7.500127 2.474412 9.379044 8.864380 28 C 10.282297 10.051874 3.768529 11.633157 11.429286 29 C 9.407514 8.662801 3.750553 10.676335 10.014048 30 C 10.429314 9.877557 4.258803 11.740250 11.245350 31 C 11.772178 11.092172 5.685481 13.067064 12.447794 32 H 2.762475 3.830727 4.305397 3.980666 4.796938 33 H 4.117803 4.453465 3.630845 5.440120 5.704021 34 H 2.948164 4.200788 4.650996 4.234489 5.202745 35 H 4.557936 3.782476 4.044920 5.573193 4.940650 36 H 3.381488 2.936557 5.318357 4.156437 3.786629 37 H 4.560224 4.568665 4.300820 5.513718 5.517134 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695441 7.065714 4.017388 5.210516 43 H 7.544013 8.250231 2.210283 8.889645 9.512393 44 H 5.393261 4.648680 8.085243 5.858486 5.160900 45 H 9.206328 9.448682 2.733147 10.574225 10.794306 46 H 7.338030 6.552471 2.660212 8.576790 7.901071 47 H 11.206759 11.074434 4.640932 12.568360 12.452172 48 H 9.750061 8.750498 4.615133 10.960462 10.063494 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761456 8.800994 0.000000 24 C 7.896160 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202362 8.122367 0.000000 26 C 8.912013 3.017935 11.033318 1.399095 9.211194 27 C 8.140947 3.764919 9.692028 1.398718 8.031356 28 C 9.995249 4.397660 12.129704 2.417545 10.091973 29 C 9.311908 4.943820 10.918194 2.418290 9.023407 30 C 10.180741 5.202235 12.081992 2.792497 10.010064 31 C 11.435973 6.605465 13.346895 4.219194 11.123328 32 H 4.767364 4.221348 4.829373 5.677517 5.908336 33 H 3.238352 3.780922 6.088336 4.661781 3.880025 34 H 2.642349 4.406186 5.187508 5.937275 4.126707 35 H 6.316051 4.846364 5.701786 4.825976 6.494117 36 H 5.972495 5.788609 4.296804 6.344106 6.424783 37 H 6.863834 4.692764 5.909634 5.329518 7.510076 38 H 3.744432 5.590377 5.040450 5.599355 3.221509 39 H 4.668132 7.182936 3.363000 7.318869 4.213465 40 H 4.589901 8.502854 2.156405 9.959573 5.817652 41 H 5.635229 9.353977 2.137014 9.740752 5.274189 42 H 1.077115 6.822260 4.895854 8.238246 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440970 44 H 3.128000 8.504365 5.727430 8.732387 1.077059 45 H 9.000742 2.719392 11.276763 2.156605 9.518167 46 H 7.564430 4.027196 8.791893 2.139454 7.352859 47 H 10.826352 5.055562 13.115512 3.397027 10.980806 48 H 9.685525 5.882181 11.069359 3.398071 9.184614 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702827 5.015460 6.812529 6.246673 7.051482 34 H 6.926105 6.455716 8.163715 7.767715 8.539659 35 H 6.178035 4.575527 7.103512 5.757185 6.927190 36 H 7.653878 6.268798 8.694724 7.498275 8.630454 37 H 6.517010 5.459056 7.590397 6.699655 7.673570 38 H 6.893159 5.304380 7.759146 6.382720 7.540163 39 H 8.694832 6.926219 9.576350 7.996865 9.269805 40 H 11.122581 10.212827 12.353138 11.537416 12.547655 41 H 11.112824 9.388614 12.037282 10.458558 11.743537 42 H 9.189123 8.637076 10.351248 9.863128 10.662411 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824023 8.501914 10.603465 9.386279 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369727 3.318824 0.000000 34 H 9.909634 2.561364 1.772647 0.000000 35 H 8.162639 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512963 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712989 4.021778 2.544818 3.482210 3.454301 39 H 10.416287 4.278371 4.487961 4.651815 3.448699 40 H 13.900909 4.516141 6.118426 4.701626 6.456244 41 H 12.881492 5.765938 6.551650 6.204199 5.486985 42 H 11.963628 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154723 4.596222 5.166085 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102909 45 H 4.570295 6.834552 5.859165 6.894193 6.664326 46 H 4.584628 5.546046 4.577536 5.998546 3.685757 47 H 2.667699 8.937589 7.673756 8.976689 8.130992 48 H 2.667345 8.015180 6.766077 8.330123 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061475 4.608893 2.381230 0.000000 40 H 4.977979 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206984 6.988950 4.556933 5.337569 4.233712 43 H 6.830313 5.665798 6.565458 8.234398 9.341074 44 H 7.102098 8.264602 3.738403 4.569292 6.585288 45 H 7.989395 6.769433 7.382061 9.192562 11.158768 46 H 5.410862 4.803445 4.448997 5.924438 9.460427 47 H 9.689968 8.521335 8.766934 10.624887 13.251714 48 H 7.718206 7.075933 6.508056 7.981009 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392854 7.468756 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550450 9.158565 2.244480 10.208112 0.000000 46 H 8.378216 8.119768 4.776444 7.796048 4.282053 47 H 13.082085 11.137522 4.688973 11.499886 2.448325 48 H 10.401998 10.321788 6.323699 9.439447 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196775340 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798612099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000647 -0.000003253 -0.000002013 2 9 0.000000409 -0.000003347 -0.000000810 3 9 0.000000115 0.000000003 -0.000000529 4 8 -0.000000232 0.000001368 0.000000642 5 7 -0.000000629 -0.000001695 0.000003045 6 7 0.000000263 0.000000139 -0.000001387 7 7 -0.000000795 -0.000000162 0.000003872 8 7 -0.000000958 -0.000002282 0.000005164 9 7 -0.000000414 0.000004825 0.000000380 10 6 0.000000011 -0.000000293 0.000000017 11 6 0.000000455 -0.000000637 -0.000001867 12 6 -0.000000137 -0.000001862 0.000001332 13 6 0.000000055 -0.000000215 -0.000000117 14 6 0.000000607 0.000001035 -0.000003099 15 6 0.000000470 -0.000001038 -0.000001737 16 6 0.000000235 -0.000001727 -0.000000573 17 6 -0.000000127 0.000001402 0.000000153 18 6 0.000000341 -0.000000660 -0.000001389 19 6 0.000000255 -0.000001715 -0.000000697 20 6 -0.000000109 0.000001501 0.000000019 21 6 -0.000000638 -0.000002851 0.000003639 22 6 0.000000517 -0.000002478 -0.000001623 23 6 0.000000091 -0.000000069 -0.000000384 24 6 0.000000198 0.000000506 -0.000000981 25 6 -0.000001062 -0.000000541 0.000005172 26 6 0.000000212 -0.000000189 -0.000001013 27 6 -0.000000034 0.000002327 -0.000000581 28 6 0.000000080 0.000000923 -0.000000685 29 6 -0.000000158 0.000003451 -0.000000227 30 6 -0.000000121 0.000002759 -0.000000312 31 6 -0.000000273 0.000003902 0.000000075 32 1 0.000000636 -0.000001816 -0.000002371 33 1 -0.000000243 -0.000001627 0.000001650 34 1 0.000000039 -0.000003159 0.000000784 35 1 0.000000404 0.000002191 -0.000002576 36 1 0.000000608 0.000001332 -0.000003184 37 1 0.000000913 0.000000723 -0.000004422 38 1 -0.000000513 0.000001440 0.000001901 39 1 -0.000000273 0.000002606 0.000000468 40 1 0.000000420 -0.000002928 -0.000001012 41 1 -0.000000236 0.000002760 0.000000239 42 1 -0.000000372 -0.000004190 0.000003039 43 1 0.000000599 -0.000003410 -0.000001683 44 1 -0.000001381 0.000000441 0.000006203 45 1 0.000000402 -0.000001598 -0.000001351 46 1 -0.000000076 0.000002867 -0.000000547 47 1 0.000000143 0.000000373 -0.000000710 48 1 -0.000000345 0.000004870 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 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= -5.14D-11 DEPred=-1.85D-11 R= 2.77D+00 Trust test= 2.77D+00 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00242 0.00339 0.00379 0.00627 Eigenvalues --- 0.00837 0.01004 0.01307 0.01447 0.01612 Eigenvalues --- 0.01759 0.01872 0.01949 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02234 Eigenvalues --- 0.02239 0.02244 0.02257 0.02282 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02507 Eigenvalues --- 0.02543 0.02607 0.02768 0.03297 0.04051 Eigenvalues --- 0.04939 0.05002 0.05215 0.05508 0.05653 Eigenvalues --- 0.05673 0.05755 0.06003 0.06503 0.06581 Eigenvalues --- 0.07616 0.08328 0.08674 0.09371 0.12620 Eigenvalues --- 0.14794 0.15383 0.15582 0.15982 0.15993 Eigenvalues --- 0.15998 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16027 0.16058 0.16089 0.16543 0.17348 Eigenvalues --- 0.18187 0.20013 0.20521 0.21952 0.22175 Eigenvalues --- 0.22790 0.22882 0.23095 0.24043 0.24091 Eigenvalues --- 0.24332 0.24627 0.24761 0.24972 0.25079 Eigenvalues --- 0.25279 0.25900 0.27029 0.27152 0.27825 Eigenvalues --- 0.28625 0.29503 0.29906 0.30702 0.32145 Eigenvalues --- 0.33213 0.33571 0.34446 0.34912 0.35003 Eigenvalues --- 0.35028 0.35050 0.35344 0.35516 0.35869 Eigenvalues --- 0.35935 0.35953 0.35987 0.36027 0.36069 Eigenvalues --- 0.36149 0.36348 0.36499 0.36563 0.36974 Eigenvalues --- 0.37803 0.41744 0.42714 0.42948 0.43126 Eigenvalues --- 0.43674 0.45019 0.45577 0.46411 0.46956 Eigenvalues --- 0.47152 0.47447 0.47964 0.48245 0.48427 Eigenvalues --- 0.48653 0.49886 0.50171 0.51661 0.52567 Eigenvalues --- 0.53513 0.53783 0.56069 0.57479 0.61774 Eigenvalues --- 0.65789 0.66908 1.28686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.03522549D-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: 0.70492 0.29508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 -0.00000 0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 -0.00000 0.00000 -0.00000 2.09403 A54 1.92596 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0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.001548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564553 2.599843 2 9 0 -3.557522 -0.954960 1.730059 3 9 0 -6.923279 -0.957161 -1.512506 4 8 0 -0.782781 0.322835 -1.210378 5 7 0 -2.190308 1.985951 0.815406 6 7 0 1.565141 -1.041408 0.233794 7 7 0 -1.982453 2.729212 -0.292478 8 7 0 -3.806085 3.454696 0.810826 9 7 0 8.666799 0.761357 -1.745554 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863045 -1.543067 0.272758 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470796 -0.935631 15 6 0 0.493389 -1.361061 0.887096 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407209 -0.213514 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260553 -0.968898 0.133983 20 6 0 -4.733963 -0.399603 -2.159411 21 6 0 -3.286103 2.421696 1.449393 22 6 0 2.398954 -1.179843 2.382897 23 6 0 -5.637168 -0.774500 -1.182765 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597023 -0.247321 26 6 0 5.120966 -0.529053 1.253714 27 6 0 4.036770 -0.265038 -0.881350 28 6 0 6.332992 -0.185555 0.687566 29 6 0 5.244103 0.079083 -1.459185 30 6 0 6.400922 0.121008 -0.675745 31 6 0 7.650908 0.474444 -1.265731 32 1 0 -1.516426 -1.984725 1.025785 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705062 0.377087 1.998842 35 1 0 -0.101383 -2.047763 -1.676942 36 1 0 -1.756112 -2.607125 -1.386227 37 1 0 -0.393854 -3.444485 -0.632675 38 1 0 -1.026625 1.258996 -1.300816 39 1 0 -2.679434 0.074229 -2.539688 40 1 0 -5.971772 -1.258451 0.891822 41 1 0 -5.066950 -0.258623 -3.176644 42 1 0 -3.653567 1.968085 2.354591 43 1 0 3.073660 -1.158544 3.221169 44 1 0 -3.098454 4.356338 -1.001389 45 1 0 5.086133 -0.769539 2.306668 46 1 0 3.136938 -0.299057 -1.476884 47 1 0 7.227889 -0.155329 1.291819 48 1 0 5.297871 0.316032 -2.511865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240061 6.279761 0.000000 5 N 4.941248 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075635 4.858659 7 N 5.852338 4.488277 6.284074 2.841198 1.350203 8 N 7.008616 4.511302 5.880413 4.799395 2.183568 9 N 9.328522 12.824182 15.686240 9.474875 11.222072 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543433 2.883900 6.361731 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310583 5.664620 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996364 10.105829 5.029225 5.791425 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110272 6.665805 25 C 6.972067 4.996819 6.157806 4.057100 2.083985 26 C 4.692451 8.701980 12.365237 6.453812 7.744164 27 C 4.963108 8.060318 11.000004 4.866408 6.835381 28 C 6.063483 9.975021 13.459733 7.382065 8.796500 29 C 6.277298 9.418552 12.211545 6.036940 8.005022 30 C 6.748448 10.301272 13.393915 7.206397 8.916881 31 C 8.171240 11.689605 14.646410 8.435233 10.171790 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236949 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111953 37 H 3.909479 4.667874 7.042321 3.831150 5.900324 38 H 5.131473 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938877 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408294 42 H 5.648137 2.990561 5.848293 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058484 6.586722 44 H 7.925309 5.990111 6.566871 4.655659 3.121571 45 H 4.421452 8.664850 12.603462 6.928711 7.922321 46 H 4.892314 7.451878 10.081783 3.977684 6.233410 47 H 6.760436 10.823888 14.448624 8.405978 9.670289 48 H 7.097881 9.900875 12.327865 6.218379 8.362547 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926593 13.013915 0.000000 10 C 3.206093 2.955353 4.401926 10.343950 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431955 1.543457 13 C 4.636088 3.281087 4.147202 11.760152 1.526418 14 C 2.980688 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876862 2.557954 17 C 5.434111 3.598614 4.517764 12.113404 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389745 19 C 6.826809 4.960225 4.705506 14.159717 3.846174 20 C 6.768903 4.565713 4.953674 13.457322 3.829718 21 C 6.083202 2.197313 1.321075 12.483440 3.520755 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345143 5.140579 5.021292 14.397189 4.310287 24 C 2.448478 6.838358 8.750748 5.378755 5.505761 25 C 6.509435 1.320305 1.352107 12.076896 4.057655 26 C 3.734519 7.966527 9.785634 4.820134 6.773412 27 C 2.820505 6.748581 8.843657 4.820528 5.594308 28 C 4.865264 8.865832 10.773463 3.501910 7.877763 29 C 4.201956 7.785082 9.922380 3.501764 6.885880 30 C 5.056011 8.788094 10.840035 2.586259 7.930624 31 C 6.448484 9.941471 12.019014 1.159561 9.250391 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017799 2.715225 4.196072 9.464420 2.150590 34 H 3.977657 3.295388 3.911184 11.033751 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051021 3.485416 38 H 3.790005 2.022842 4.123776 9.716373 1.926985 39 H 5.191653 3.547488 4.891099 11.394726 2.708173 40 H 7.568697 5.763566 5.187535 15.010767 4.704404 41 H 7.498565 5.172978 5.592713 13.845730 4.699414 42 H 6.386685 3.221632 2.148601 13.040659 3.915747 43 H 3.348696 7.281802 8.626855 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324725 4.891243 45 H 4.094887 8.304319 9.957572 5.620081 7.044957 46 H 2.438862 6.064766 8.217655 5.637022 4.838465 47 H 5.828488 9.780643 11.619476 3.483735 8.844221 48 H 4.828515 7.984500 10.186928 3.483564 7.229463 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641868 8.275830 6.581778 4.716048 27 C 5.193603 5.855042 7.017634 5.293051 4.109041 28 C 7.334702 7.787172 9.377773 7.640234 5.960083 29 C 6.551965 7.125554 8.283554 6.557382 5.490749 30 C 7.512257 8.002919 9.385557 7.633564 6.287920 31 C 8.883957 9.332418 10.683373 8.931432 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130500 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334654 6.773776 8.533719 6.910390 4.843384 46 H 4.539677 5.299283 6.185972 4.506501 3.701973 47 H 8.272092 8.666201 10.353240 8.623267 6.853545 48 H 7.011936 7.589975 8.540406 6.864714 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182260 6.836478 4.138223 4.804112 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083484 25 C 4.525717 4.135698 7.347302 5.119576 4.766328 26 C 9.090071 9.062550 2.502876 10.450990 10.430043 27 C 8.091673 7.500132 2.474412 9.379049 8.864384 28 C 10.282299 10.051874 3.768529 11.633158 11.429286 29 C 9.407521 8.662806 3.750553 10.676341 10.014053 30 C 10.429318 9.877561 4.258804 11.740254 11.245353 31 C 11.772183 11.092176 5.685481 13.067068 12.447797 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544013 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648678 8.085245 5.858488 5.160899 45 H 9.206326 9.448679 2.733147 10.574224 10.794303 46 H 7.338039 6.552479 2.660212 8.576797 7.901078 47 H 11.206759 11.074432 4.640932 12.568360 12.452171 48 H 9.750070 8.750506 4.615134 10.960469 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202362 8.122375 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211193 27 C 8.140970 3.764920 9.692032 1.398718 8.031379 28 C 9.995256 4.397660 12.129704 2.417545 10.091977 29 C 9.311932 4.943820 10.918199 2.418290 9.023433 30 C 10.180758 5.202235 12.081995 2.792497 10.010081 31 C 11.435992 6.605465 13.346899 4.219194 11.123347 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661790 3.880025 34 H 2.642349 4.406187 5.187507 5.937283 4.126707 35 H 6.316049 4.846365 5.701783 4.825975 6.494117 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040450 5.599359 3.221509 39 H 4.668128 7.182935 3.363000 7.318870 4.213461 40 H 4.589900 8.502855 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740753 5.274186 42 H 1.077115 6.822262 4.895848 8.238257 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504363 5.727430 8.732395 1.077059 45 H 9.000735 2.719391 11.276761 2.156605 9.518156 46 H 7.564460 4.027197 8.791899 2.139454 7.352892 47 H 10.826354 5.055561 13.115511 3.397028 10.980804 48 H 9.685557 5.882182 11.069365 3.398071 9.184650 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492605 8.367419 33 H 5.702829 5.015482 6.812534 6.246694 7.051496 34 H 6.926107 6.455732 8.163720 7.767732 8.539670 35 H 6.178037 4.575520 7.103513 5.757179 6.927188 36 H 7.653879 6.268793 8.694724 7.498269 8.630452 37 H 6.517011 5.459043 7.590396 6.699642 7.673563 38 H 6.893157 5.304395 7.759147 6.382735 7.540172 39 H 8.694830 6.926224 9.576350 7.996871 9.269808 40 H 11.122581 10.212832 12.353139 11.537421 12.547658 41 H 11.112823 9.388618 12.037281 10.458562 11.743539 42 H 9.189126 8.637097 10.351256 9.863151 10.662428 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824021 8.501938 10.603468 9.386306 10.405873 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369742 3.318823 0.000000 34 H 9.909647 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970895 2.478217 4.894754 4.821677 1.768294 38 H 8.712998 4.021778 2.544818 3.482210 3.454301 39 H 10.416290 4.278373 4.487961 4.651814 3.448699 40 H 13.900913 4.516141 6.118426 4.701626 6.456240 41 H 12.881494 5.765940 6.551649 6.204198 5.486984 42 H 11.963647 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596220 5.166085 5.904498 44 H 11.431875 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834553 5.859157 6.894189 6.664332 46 H 4.584628 5.546046 4.577565 5.998567 3.685745 47 H 2.667699 8.937589 7.673756 8.976691 8.130995 48 H 2.667345 8.015179 6.766104 8.330143 5.952862 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337564 4.233710 43 H 6.830314 5.665800 6.565454 8.234397 9.341075 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989400 6.769440 7.382053 9.192558 11.158767 46 H 5.410854 4.803425 4.449021 5.924447 9.460434 47 H 9.689970 8.521337 8.766931 10.624885 13.251714 48 H 7.718198 7.075915 6.508078 7.981017 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468758 0.000000 44 H 5.468507 4.156261 9.291873 0.000000 45 H 11.550447 9.158560 2.244478 10.208100 0.000000 46 H 8.378222 8.119796 4.776445 7.796082 4.282053 47 H 13.082083 11.137525 4.688971 11.499883 2.448325 48 H 10.402003 10.321818 6.323699 9.439485 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194414533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796251282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 5.47D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000628 -0.000003274 -0.000002026 2 9 0.000000398 -0.000003328 -0.000000827 3 9 0.000000116 0.000000005 -0.000000524 4 8 -0.000000213 0.000001358 0.000000646 5 7 -0.000000703 -0.000001720 0.000003162 6 7 0.000000228 0.000000134 -0.000001373 7 7 -0.000000766 -0.000000172 0.000003782 8 7 -0.000000922 -0.000002353 0.000005225 9 7 -0.000000376 0.000004850 0.000000354 10 6 0.000000014 -0.000000333 0.000000018 11 6 0.000000428 -0.000000604 -0.000001858 12 6 -0.000000128 -0.000001889 0.000001338 13 6 0.000000029 -0.000000211 -0.000000109 14 6 0.000000615 0.000001032 -0.000003096 15 6 0.000000523 -0.000001027 -0.000001763 16 6 0.000000230 -0.000001738 -0.000000565 17 6 -0.000000109 0.000001392 0.000000170 18 6 0.000000263 -0.000000663 -0.000001454 19 6 0.000000286 -0.000001700 -0.000000678 20 6 -0.000000115 0.000001495 0.000000009 21 6 -0.000000621 -0.000002809 0.000003638 22 6 0.000000527 -0.000002498 -0.000001556 23 6 0.000000070 -0.000000065 -0.000000393 24 6 0.000000218 0.000000512 -0.000000997 25 6 -0.000001102 -0.000000477 0.000005145 26 6 0.000000274 -0.000000216 -0.000000987 27 6 0.000000001 0.000002372 -0.000000649 28 6 0.000000121 0.000000938 -0.000000842 29 6 -0.000000032 0.000003484 -0.000000127 30 6 -0.000000065 0.000002789 -0.000000375 31 6 -0.000000528 0.000003821 0.000000217 32 1 0.000000641 -0.000001808 -0.000002377 33 1 -0.000000248 -0.000001615 0.000001649 34 1 0.000000045 -0.000003154 0.000000769 35 1 0.000000405 0.000002189 -0.000002577 36 1 0.000000615 0.000001333 -0.000003181 37 1 0.000000912 0.000000726 -0.000004425 38 1 -0.000000511 0.000001444 0.000001896 39 1 -0.000000275 0.000002592 0.000000462 40 1 0.000000413 -0.000002920 -0.000001015 41 1 -0.000000238 0.000002754 0.000000230 42 1 -0.000000346 -0.000004167 0.000003004 43 1 0.000000618 -0.000003407 -0.000001669 44 1 -0.000001379 0.000000437 0.000006194 45 1 0.000000399 -0.000001632 -0.000001342 46 1 -0.000000096 0.000002886 -0.000000534 47 1 0.000000124 0.000000342 -0.000000710 48 1 -0.000000370 0.000004894 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000043 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= 4.41D-11 DEPred=-3.00D-12 R=-1.47D+01 Trust test=-1.47D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00255 0.00363 0.00410 0.00633 Eigenvalues --- 0.00831 0.01004 0.01305 0.01464 0.01612 Eigenvalues --- 0.01754 0.01872 0.01952 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02233 Eigenvalues --- 0.02240 0.02243 0.02256 0.02285 0.02288 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02507 Eigenvalues --- 0.02543 0.02609 0.02768 0.03298 0.04041 Eigenvalues --- 0.04915 0.04990 0.05212 0.05521 0.05660 Eigenvalues --- 0.05681 0.05756 0.06017 0.06473 0.06564 Eigenvalues --- 0.07618 0.08310 0.08671 0.09341 0.12609 Eigenvalues --- 0.14753 0.15347 0.15584 0.15985 0.15995 Eigenvalues --- 0.15999 0.16002 0.16003 0.16006 0.16017 Eigenvalues --- 0.16027 0.16060 0.16089 0.16576 0.17349 Eigenvalues --- 0.18146 0.19977 0.20426 0.21911 0.22163 Eigenvalues --- 0.22703 0.22860 0.23091 0.24006 0.24091 Eigenvalues --- 0.24346 0.24609 0.24757 0.24969 0.25081 Eigenvalues --- 0.25287 0.25904 0.27038 0.27184 0.27755 Eigenvalues --- 0.28584 0.29507 0.29900 0.30564 0.32006 Eigenvalues --- 0.33220 0.33529 0.34417 0.34911 0.35003 Eigenvalues --- 0.35025 0.35057 0.35341 0.35511 0.35872 Eigenvalues --- 0.35933 0.35951 0.35982 0.36028 0.36068 Eigenvalues --- 0.36149 0.36360 0.36527 0.36562 0.36981 Eigenvalues --- 0.37751 0.41812 0.42757 0.42942 0.43148 Eigenvalues --- 0.43657 0.44987 0.45450 0.46375 0.46952 Eigenvalues --- 0.47145 0.47446 0.47980 0.48257 0.48428 Eigenvalues --- 0.48709 0.49925 0.50181 0.51638 0.52502 Eigenvalues --- 0.53518 0.53786 0.56061 0.57465 0.61573 Eigenvalues --- 0.65776 0.66870 1.28685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-3.67163454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25580 0.74420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.009961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564559 2.599843 2 9 0 -3.557521 -0.954953 1.730061 3 9 0 -6.923281 -0.957159 -1.512502 4 8 0 -0.782780 0.322830 -1.210381 5 7 0 -2.190303 1.985952 0.815401 6 7 0 1.565140 -1.041409 0.233795 7 7 0 -1.982450 2.729210 -0.292485 8 7 0 -3.806078 3.454699 0.810822 9 7 0 8.666794 0.761368 -1.745552 10 6 0 -1.503947 -0.181644 -0.113383 11 6 0 -0.863045 -1.543069 0.272758 12 6 0 -1.380796 0.813994 1.059562 13 6 0 -2.968589 -0.394121 -0.487054 14 6 0 -0.774476 -2.470800 -0.935628 15 6 0 0.493388 -1.361063 0.887096 16 6 0 -3.929600 -0.772987 0.443074 17 6 0 -3.407209 -0.213519 -1.795958 18 6 0 2.658289 -0.932644 1.062053 19 6 0 -5.260554 -0.968894 0.133986 20 6 0 -4.733964 -0.399607 -2.159410 21 6 0 -3.286097 2.421700 1.449390 22 6 0 2.398953 -1.179848 2.382897 23 6 0 -5.637169 -0.774499 -1.182763 24 6 0 3.955669 -0.572923 0.480650 25 6 0 -2.976466 3.597022 -0.247328 26 6 0 5.120966 -0.529064 1.253712 27 6 0 4.036766 -0.265024 -0.881346 28 6 0 6.332992 -0.185563 0.687565 29 6 0 5.244098 0.079099 -1.459180 30 6 0 6.400919 0.121014 -0.675743 31 6 0 7.650904 0.474453 -1.265728 32 1 0 -1.516427 -1.984725 1.025786 33 1 0 -0.338442 1.115716 1.144986 34 1 0 -1.705059 0.377089 1.998840 35 1 0 -0.101383 -2.047769 -1.676940 36 1 0 -1.756113 -2.607129 -1.386226 37 1 0 -0.393857 -3.444489 -0.632671 38 1 0 -1.026624 1.258990 -1.300821 39 1 0 -2.679434 0.074220 -2.539689 40 1 0 -5.971772 -1.258443 0.891827 41 1 0 -5.066951 -0.258629 -3.176643 42 1 0 -3.653559 1.968090 2.354590 43 1 0 3.073660 -1.158549 3.221170 44 1 0 -3.098450 4.356335 -1.001397 45 1 0 5.086135 -0.769561 2.306664 46 1 0 3.136932 -0.299035 -1.476878 47 1 0 7.227891 -0.155345 1.291816 48 1 0 5.297864 0.316059 -2.511859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941251 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337410 8.666599 3.075634 4.858655 7 N 5.852342 4.488274 6.284073 2.841198 1.350203 8 N 7.008619 4.511299 5.880415 4.799396 2.183568 9 N 9.328522 12.824178 15.686239 9.474871 11.222061 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543436 2.883899 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141139 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290670 16 C 5.210126 1.351995 3.580547 3.719840 3.282610 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251642 9.921462 4.310584 5.664617 19 C 6.520857 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127277 4.583732 21 C 5.785907 3.399152 5.780882 4.212628 1.338873 22 C 1.710329 5.996363 10.105829 5.029227 5.791426 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625943 11.066700 5.110271 6.665799 25 C 6.972071 4.996816 6.157806 4.057100 2.083985 26 C 4.692451 8.701979 12.365237 6.453813 7.744164 27 C 4.963108 8.060313 11.000002 4.866402 6.835367 28 C 6.063483 9.975019 13.459733 7.382065 8.796498 29 C 6.277297 9.418547 12.211543 6.036934 8.005006 30 C 6.748448 10.301268 13.393913 7.206393 8.916872 31 C 8.171240 11.689601 14.646409 8.435229 10.171780 32 H 2.788484 2.392174 6.060764 3.295982 4.032945 33 H 3.236954 3.872010 7.397240 2.524651 2.072518 34 H 3.184651 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974615 6.910481 2.510323 5.181337 36 H 4.820730 3.960555 5.425676 3.092403 5.111954 37 H 3.909476 4.667876 7.042321 3.831149 5.900324 38 H 5.131477 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938877 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408296 42 H 5.648138 2.990559 5.848296 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058487 6.586723 44 H 7.925313 5.990108 6.566870 4.655659 3.121571 45 H 4.421453 8.664851 12.603464 6.928716 7.922328 46 H 4.892313 7.451871 10.081779 3.977673 6.233389 47 H 6.760437 10.823888 14.448625 8.405980 9.670290 48 H 7.097881 9.900869 12.327862 6.218370 8.362526 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589553 10.926582 13.013901 0.000000 10 C 3.206091 2.955353 4.401926 10.343946 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578121 2.420345 3.594050 10.431946 1.543457 13 C 4.636087 3.281086 4.147203 11.760149 1.526418 14 C 2.980690 5.377075 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074043 4.245448 12.876859 2.557954 17 C 5.434110 3.598614 4.517767 12.113401 2.540567 18 C 1.375796 6.064685 7.816645 6.845031 4.389744 19 C 6.826809 4.960223 4.705505 14.159714 3.846174 20 C 6.768903 4.565713 4.953678 13.457320 3.829718 21 C 6.083197 2.197313 1.321075 12.483427 3.520755 22 C 2.309340 6.452526 7.902713 7.752305 4.739246 23 C 7.345143 5.140578 5.021293 14.397186 4.310287 24 C 2.448478 6.838354 8.750742 5.378755 5.505759 25 C 6.509432 1.320305 1.352107 12.076884 4.057656 26 C 3.734519 7.966529 9.785635 4.820134 6.773413 27 C 2.820505 6.748567 8.843641 4.820528 5.594302 28 C 4.865264 8.865831 10.773460 3.501909 7.877762 29 C 4.201956 7.785066 9.922362 3.501764 6.885874 30 C 5.056011 8.788085 10.840024 2.586259 7.930621 31 C 6.448483 9.941461 12.019001 1.159561 9.250387 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017794 2.715225 4.196071 9.464409 2.150590 34 H 3.977652 3.295389 3.911183 11.033742 2.194109 35 H 2.727814 5.317392 7.084553 9.207437 2.809683 36 H 4.013312 5.451973 6.765733 10.959603 2.750763 37 H 3.219197 6.383880 7.831075 10.051026 3.485416 38 H 3.790003 2.022842 4.123777 9.716366 1.926985 39 H 5.191652 3.547490 4.891103 11.394724 2.708173 40 H 7.568696 5.763564 5.187533 15.010764 4.704404 41 H 7.498564 5.172979 5.592718 13.845728 4.699414 42 H 6.386680 3.221632 2.148601 13.040646 3.915748 43 H 3.348696 7.281805 8.626855 7.722536 5.747005 44 H 7.239503 2.096557 2.144254 12.324712 4.891244 45 H 4.094887 8.304328 9.957579 5.620081 7.044959 46 H 2.438862 6.064744 8.217633 5.637022 4.838455 47 H 5.828487 9.780646 11.619478 3.483735 8.844222 48 H 4.828515 7.984478 10.186905 3.483564 7.229455 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483951 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712426 4.803992 2.431738 4.633037 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473603 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544054 6.993838 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641868 8.275831 6.581777 4.716048 27 C 5.193603 5.855030 7.017630 5.293056 4.109041 28 C 7.334701 7.787170 9.377773 7.640233 5.960082 29 C 6.551965 7.125542 8.283549 6.557387 5.490749 30 C 7.512257 8.002911 9.385555 7.633566 6.287920 31 C 8.883956 9.332410 10.683370 8.931434 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015015 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153964 5.039860 3.415769 5.641037 6.465977 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758214 6.230442 5.516700 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334654 6.773781 8.533721 6.910386 4.843384 46 H 4.539677 5.299266 6.185966 4.506509 3.701972 47 H 8.272092 8.666202 10.353240 8.623266 6.853545 48 H 7.011936 7.589959 8.540399 6.864721 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182263 6.836474 4.138223 4.804115 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715186 1.466500 9.231237 9.083484 25 C 4.525716 4.135700 7.347300 5.119574 4.766329 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091669 7.500129 2.474412 9.379045 8.864382 28 C 10.282298 10.051875 3.768529 11.633158 11.429286 29 C 9.407516 8.662803 3.750553 10.676337 10.014050 30 C 10.429315 9.877559 4.258803 11.740251 11.245351 31 C 11.772179 11.092174 5.685481 13.067066 12.447795 32 H 2.762475 3.830727 4.305397 3.980666 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650997 4.234489 5.202745 35 H 4.557935 3.782476 4.044920 5.573192 4.940650 36 H 3.381487 2.936557 5.318356 4.156436 3.786629 37 H 4.560223 4.568665 4.300819 5.513717 5.517134 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695440 7.065716 4.017386 5.210514 43 H 7.544013 8.250231 2.210283 8.889645 9.512392 44 H 5.393261 4.648680 8.085244 5.858486 5.160899 45 H 9.206328 9.448682 2.733147 10.574225 10.794305 46 H 7.338033 6.552473 2.660212 8.576792 7.901073 47 H 11.206759 11.074434 4.640932 12.568360 12.452172 48 H 9.750064 8.750500 4.615133 10.960464 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761455 8.800994 0.000000 24 C 7.896164 2.531850 9.738075 0.000000 25 C 2.087129 7.657135 5.202362 8.122370 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211195 27 C 8.140955 3.764919 9.692029 1.398718 8.031364 28 C 9.995252 4.397660 12.129704 2.417545 10.091976 29 C 9.311916 4.943820 10.918196 2.418290 9.023416 30 C 10.180747 5.202235 12.081993 2.792497 10.010071 31 C 11.435980 6.605465 13.346897 4.219194 11.123335 32 H 4.767363 4.221348 4.829373 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661784 3.880025 34 H 2.642349 4.406185 5.187508 5.937277 4.126707 35 H 6.316050 4.846364 5.701785 4.825976 6.494118 36 H 5.972494 5.788609 4.296804 6.344106 6.424783 37 H 6.863833 4.692765 5.909634 5.329517 7.510076 38 H 3.744432 5.590375 5.040450 5.599357 3.221510 39 H 4.668132 7.182936 3.363000 7.318869 4.213464 40 H 4.589900 8.502854 2.156405 9.959573 5.817652 41 H 5.635228 9.353976 2.137014 9.740753 5.274189 42 H 1.077115 6.822260 4.895852 8.238250 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440969 44 H 3.128000 8.504365 5.727429 8.732391 1.077059 45 H 9.000741 2.719392 11.276762 2.156605 9.518165 46 H 7.564439 4.027196 8.791895 2.139454 7.352870 47 H 10.826354 5.055561 13.115512 3.397027 10.980807 48 H 9.685535 5.882181 11.069361 3.398071 9.184626 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702828 5.015467 6.812531 6.246679 7.051487 34 H 6.926106 6.455721 8.163717 7.767720 8.539662 35 H 6.178036 4.575525 7.103512 5.757183 6.927189 36 H 7.653878 6.268797 8.694724 7.498273 8.630454 37 H 6.517010 5.459052 7.590397 6.699651 7.673568 38 H 6.893159 5.304385 7.759147 6.382725 7.540166 39 H 8.694831 6.926221 9.576350 7.996867 9.269806 40 H 11.122581 10.212829 12.353138 11.537417 12.547656 41 H 11.112824 9.388616 12.037282 10.458560 11.743538 42 H 9.189124 8.637082 10.351251 9.863135 10.662417 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501923 10.603468 9.386289 10.405864 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369732 3.318824 0.000000 34 H 9.909638 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719788 4.512963 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712992 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278371 4.487961 4.651815 3.448699 40 H 13.900910 4.516141 6.118426 4.701626 6.456242 41 H 12.881493 5.765938 6.551650 6.204199 5.486984 42 H 11.963635 4.685916 3.630384 2.540570 6.708078 43 H 6.614387 5.154723 4.596222 5.166084 5.904497 44 H 11.431864 6.842610 4.767203 5.174685 7.102910 45 H 4.570295 6.834552 5.859164 6.894191 6.664328 46 H 4.584628 5.546046 4.577544 5.998552 3.685754 47 H 2.667699 8.937589 7.673757 8.976689 8.130992 48 H 2.667345 8.015179 6.766085 8.330129 5.952869 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061476 4.608894 2.381230 0.000000 40 H 4.977977 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337568 4.233711 43 H 6.830313 5.665799 6.565457 8.234398 9.341074 44 H 7.102098 8.264602 3.738404 4.569292 6.585288 45 H 7.989396 6.769434 7.382059 9.192561 11.158768 46 H 5.410860 4.803440 4.449004 5.924441 9.460429 47 H 9.689968 8.521335 8.766934 10.624887 13.251714 48 H 7.718204 7.075928 6.508063 7.981012 11.877240 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468756 0.000000 44 H 5.468509 4.156261 9.291876 0.000000 45 H 11.550449 9.158564 2.244480 10.208111 0.000000 46 H 8.378218 8.119777 4.776444 7.796060 4.282053 47 H 13.082085 11.137523 4.688972 11.499887 2.448325 48 H 10.402000 10.321797 6.323699 9.439460 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196194894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798031640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1515 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000672 -0.000003243 -0.000002036 2 9 0.000000404 -0.000003350 -0.000000812 3 9 0.000000118 0.000000001 -0.000000526 4 8 -0.000000225 0.000001398 0.000000623 5 7 -0.000000399 -0.000001787 0.000002884 6 7 0.000000350 0.000000135 -0.000001408 7 7 -0.000000900 -0.000000198 0.000004046 8 7 -0.000000985 -0.000002077 0.000004976 9 7 -0.000000403 0.000004831 0.000000372 10 6 0.000000011 -0.000000267 0.000000037 11 6 0.000000443 -0.000000621 -0.000001843 12 6 -0.000000193 -0.000001774 0.000001344 13 6 0.000000047 -0.000000222 -0.000000139 14 6 0.000000600 0.000001003 -0.000003086 15 6 0.000000391 -0.000001063 -0.000001694 16 6 0.000000218 -0.000001742 -0.000000549 17 6 -0.000000140 0.000001402 0.000000136 18 6 0.000000369 -0.000000642 -0.000001283 19 6 0.000000264 -0.000001712 -0.000000690 20 6 -0.000000103 0.000001499 0.000000030 21 6 -0.000000569 -0.000002905 0.000003622 22 6 0.000000537 -0.000002481 -0.000001708 23 6 0.000000099 -0.000000062 -0.000000408 24 6 0.000000165 0.000000495 -0.000000979 25 6 -0.000001113 -0.000000566 0.000005220 26 6 0.000000234 -0.000000187 -0.000001052 27 6 -0.000000052 0.000002331 -0.000000554 28 6 0.000000066 0.000000892 -0.000000596 29 6 -0.000000263 0.000003450 -0.000000278 30 6 -0.000000130 0.000002736 -0.000000233 31 6 -0.000000186 0.000003928 0.000000035 32 1 0.000000638 -0.000001813 -0.000002380 33 1 -0.000000258 -0.000001637 0.000001648 34 1 0.000000040 -0.000003173 0.000000796 35 1 0.000000426 0.000002207 -0.000002601 36 1 0.000000597 0.000001332 -0.000003189 37 1 0.000000915 0.000000721 -0.000004423 38 1 -0.000000509 0.000001418 0.000001901 39 1 -0.000000280 0.000002604 0.000000474 40 1 0.000000417 -0.000002929 -0.000001011 41 1 -0.000000235 0.000002760 0.000000244 42 1 -0.000000418 -0.000004235 0.000003142 43 1 0.000000582 -0.000003407 -0.000001704 44 1 -0.000001381 0.000000421 0.000006228 45 1 0.000000403 -0.000001596 -0.000001354 46 1 -0.000000061 0.000002870 -0.000000551 47 1 0.000000130 0.000000376 -0.000000729 48 1 -0.000000335 0.000004878 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000019 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= -1.73D-11 DEPred=-7.01D-12 R= 2.47D+00 Trust test= 2.47D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00241 0.00331 0.00378 0.00622 Eigenvalues --- 0.00842 0.01004 0.01306 0.01449 0.01612 Eigenvalues --- 0.01763 0.01872 0.01949 0.02121 0.02123 Eigenvalues --- 0.02181 0.02189 0.02207 0.02229 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02283 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02543 0.02609 0.02768 0.03299 0.04056 Eigenvalues --- 0.04937 0.05002 0.05216 0.05512 0.05659 Eigenvalues --- 0.05675 0.05756 0.06004 0.06506 0.06585 Eigenvalues --- 0.07617 0.08330 0.08664 0.09375 0.12630 Eigenvalues --- 0.14801 0.15382 0.15577 0.15981 0.15993 Eigenvalues --- 0.15999 0.16002 0.16003 0.16005 0.16014 Eigenvalues --- 0.16026 0.16058 0.16092 0.16549 0.17355 Eigenvalues --- 0.18196 0.20015 0.20555 0.21956 0.22172 Eigenvalues --- 0.22810 0.22888 0.23094 0.24051 0.24070 Eigenvalues --- 0.24333 0.24607 0.24762 0.24975 0.25080 Eigenvalues --- 0.25279 0.25898 0.27045 0.27167 0.27843 Eigenvalues --- 0.28627 0.29507 0.29923 0.30761 0.32206 Eigenvalues --- 0.33229 0.33603 0.34447 0.34910 0.35004 Eigenvalues --- 0.35026 0.35049 0.35353 0.35522 0.35871 Eigenvalues --- 0.35937 0.35954 0.35989 0.36026 0.36070 Eigenvalues --- 0.36149 0.36336 0.36495 0.36565 0.36970 Eigenvalues --- 0.37810 0.41752 0.42690 0.42973 0.43199 Eigenvalues --- 0.43675 0.45023 0.45601 0.46441 0.46957 Eigenvalues --- 0.47152 0.47447 0.47961 0.48246 0.48438 Eigenvalues --- 0.48659 0.49923 0.50169 0.51650 0.52515 Eigenvalues --- 0.53524 0.53781 0.56053 0.57476 0.61741 Eigenvalues --- 0.65778 0.66930 1.28698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.67058445D-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: 0.82914 0.17086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 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-0.00000 3.13577 D78 -0.00299 0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.06971 -0.00000 -0.00000 0.00000 -0.00000 -3.06971 D90 0.07158 -0.00000 -0.00000 0.00000 -0.00000 0.07158 D91 0.07390 -0.00000 -0.00000 0.00000 -0.00000 0.07390 D92 -3.06799 -0.00000 -0.00000 0.00000 -0.00000 -3.06799 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 -0.00000 0.00744 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.926732D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599844 2 9 0 -3.557522 -0.954957 1.730060 3 9 0 -6.923279 -0.957161 -1.512506 4 8 0 -0.782780 0.322833 -1.210379 5 7 0 -2.190306 1.985952 0.815403 6 7 0 1.565141 -1.041408 0.233795 7 7 0 -1.982451 2.729211 -0.292481 8 7 0 -3.806083 3.454698 0.810822 9 7 0 8.666796 0.761362 -1.745555 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272759 12 6 0 -1.380798 0.813994 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470798 -0.935628 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407208 -0.213516 -1.795958 18 6 0 2.658290 -0.932643 1.062053 19 6 0 -5.260554 -0.968897 0.133984 20 6 0 -4.733962 -0.399605 -2.159411 21 6 0 -3.286102 2.421698 1.449390 22 6 0 2.398954 -1.179845 2.382898 23 6 0 -5.637168 -0.774500 -1.182765 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976468 3.597022 -0.247326 26 6 0 5.120967 -0.529062 1.253712 27 6 0 4.036767 -0.265027 -0.881347 28 6 0 6.332993 -0.185563 0.687564 29 6 0 5.244099 0.079095 -1.459182 30 6 0 6.400920 0.121011 -0.675745 31 6 0 7.650906 0.474448 -1.265731 32 1 0 -1.516426 -1.984725 1.025787 33 1 0 -0.338444 1.115717 1.144991 34 1 0 -1.705062 0.377089 1.998842 35 1 0 -0.101383 -2.047767 -1.676939 36 1 0 -1.756113 -2.607128 -1.386225 37 1 0 -0.393855 -3.444487 -0.632671 38 1 0 -1.026624 1.258993 -1.300818 39 1 0 -2.679433 0.074225 -2.539688 40 1 0 -5.971773 -1.258448 0.891823 41 1 0 -5.066949 -0.258627 -3.176644 42 1 0 -3.653565 1.968088 2.354589 43 1 0 3.073661 -1.158545 3.221170 44 1 0 -3.098451 4.356336 -1.001395 45 1 0 5.086136 -0.769558 2.306664 46 1 0 3.136933 -0.299039 -1.476879 47 1 0 7.227892 -0.155345 1.291815 48 1 0 5.297865 0.316053 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941249 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666599 3.075634 4.858658 7 N 5.852340 4.488276 6.284074 2.841198 1.350203 8 N 7.008619 4.511301 5.880414 4.799395 2.183568 9 N 9.328522 12.824180 15.686238 9.474872 11.222067 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785907 3.399154 5.780881 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066700 5.110271 6.665803 25 C 6.972069 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701981 12.365237 6.453813 7.744167 27 C 4.963107 8.060316 11.000001 4.866403 6.835372 28 C 6.063483 9.975022 13.459733 7.382065 8.796502 29 C 6.277297 9.418549 12.211542 6.036935 8.005012 30 C 6.748448 10.301271 13.393913 7.206394 8.916877 31 C 8.171240 11.689603 14.646408 8.435230 10.171785 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524651 2.072518 34 H 3.184651 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111953 37 H 3.909478 4.667874 7.042321 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749569 5.408295 42 H 5.648139 2.990561 5.848293 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058485 6.586723 44 H 7.925311 5.990111 6.566872 4.655659 3.121571 45 H 4.421453 8.664853 12.603464 6.928714 7.922329 46 H 4.892313 7.451874 10.081779 3.977675 6.233395 47 H 6.760437 10.823890 14.448625 8.405979 9.670293 48 H 7.097881 9.900871 12.327861 6.218372 8.362533 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926587 13.013908 0.000000 10 C 3.206092 2.955353 4.401926 10.343948 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578124 2.420345 3.594050 10.431951 1.543457 13 C 4.636087 3.281087 4.147202 11.760150 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876860 2.557954 17 C 5.434110 3.598614 4.517765 12.113401 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389745 19 C 6.826809 4.960226 4.705506 14.159715 3.846174 20 C 6.768903 4.565713 4.953675 13.457319 3.829718 21 C 6.083200 2.197313 1.321075 12.483435 3.520755 22 C 2.309340 6.452525 7.902714 7.752306 4.739246 23 C 7.345143 5.140579 5.021292 14.397186 4.310287 24 C 2.448478 6.838355 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076889 4.057655 26 C 3.734519 7.966530 9.785638 4.820134 6.773413 27 C 2.820505 6.748571 8.843646 4.820528 5.594304 28 C 4.865264 8.865833 10.773465 3.501910 7.877763 29 C 4.201956 7.785071 9.922369 3.501764 6.885876 30 C 5.056011 8.788089 10.840030 2.586259 7.930622 31 C 6.448483 9.941465 12.019008 1.159561 9.250389 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017797 2.715225 4.196072 9.464416 2.150590 34 H 3.977656 3.295389 3.911184 11.033748 2.194109 35 H 2.727813 5.317392 7.084551 9.207436 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219195 6.383880 7.831074 10.051023 3.485416 38 H 3.790003 2.022842 4.123776 9.716368 1.926985 39 H 5.191652 3.547489 4.891100 11.394723 2.708173 40 H 7.568697 5.763566 5.187535 15.010765 4.704404 41 H 7.498564 5.172978 5.592714 13.845727 4.699414 42 H 6.386683 3.221632 2.148601 13.040654 3.915747 43 H 3.348696 7.281803 8.626856 7.722536 5.747004 44 H 7.239504 2.096557 2.144254 12.324717 4.891243 45 H 4.094887 8.304328 9.957582 5.620082 7.044960 46 H 2.438862 6.064749 8.217638 5.637022 4.838458 47 H 5.828487 9.780647 11.619482 3.483735 8.844223 48 H 4.828515 7.984484 10.186912 3.483564 7.229457 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993838 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641871 8.275831 6.581776 4.716048 27 C 5.193603 5.855035 7.017630 5.293054 4.109041 28 C 7.334701 7.787174 9.377774 7.640232 5.960083 29 C 6.551964 7.125547 8.283550 6.557385 5.490749 30 C 7.512257 8.002916 9.385556 7.633565 6.287920 31 C 8.883956 9.332415 10.683371 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773783 8.533721 6.910386 4.843384 46 H 4.539677 5.299272 6.185967 4.506507 3.701972 47 H 8.272092 8.666205 10.353241 8.623265 6.853545 48 H 7.011936 7.589965 8.540400 6.864719 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182261 6.836477 4.138223 4.804113 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083483 25 C 4.525717 4.135699 7.347301 5.119576 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091670 7.500129 2.474412 9.379046 8.864381 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407518 8.662803 3.750553 10.676338 10.014049 30 C 10.429317 9.877558 4.258803 11.740252 11.245351 31 C 11.772181 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065720 4.017384 5.210511 43 H 7.544014 8.250231 2.210283 8.889646 9.512393 44 H 5.393263 4.648679 8.085244 5.858488 5.160899 45 H 9.206329 9.448681 2.733147 10.574226 10.794305 46 H 7.338034 6.552473 2.660212 8.576792 7.901073 47 H 11.206761 11.074433 4.640932 12.568361 12.452172 48 H 9.750065 8.750500 4.615133 10.960465 10.063496 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896168 2.531850 9.738076 0.000000 25 C 2.087128 7.657134 5.202362 8.122373 0.000000 26 C 8.912019 3.017935 11.033319 1.399095 9.211197 27 C 8.140960 3.764919 9.692029 1.398718 8.031368 28 C 9.995257 4.397660 12.129704 2.417545 10.091979 29 C 9.311923 4.943820 10.918195 2.418290 9.023421 30 C 10.180754 5.202235 12.081993 2.792497 10.010075 31 C 11.435987 6.605465 13.346897 4.219194 11.123340 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661789 3.880025 34 H 2.642349 4.406188 5.187507 5.937282 4.126708 35 H 6.316049 4.846365 5.701783 4.825975 6.494117 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692765 5.909633 5.329515 7.510076 38 H 3.744431 5.590374 5.040450 5.599357 3.221509 39 H 4.668128 7.182935 3.363000 7.318868 4.213461 40 H 4.589900 8.502855 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740752 5.274187 42 H 1.077115 6.822263 4.895849 8.238255 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504363 5.727430 8.732393 1.077059 45 H 9.000744 2.719392 11.276763 2.156605 9.518165 46 H 7.564445 4.027196 8.791894 2.139454 7.352875 47 H 10.826358 5.055561 13.115512 3.397027 10.980809 48 H 9.685543 5.882181 11.069360 3.398071 9.184632 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702832 5.015473 6.812536 6.246686 7.051493 34 H 6.926110 6.455726 8.163722 7.767726 8.539668 35 H 6.178035 4.575523 7.103511 5.757181 6.927188 36 H 7.653878 6.268795 8.694723 7.498272 8.630452 37 H 6.517009 5.459049 7.590394 6.699647 7.673565 38 H 6.893159 5.304387 7.759147 6.382727 7.540168 39 H 8.694830 6.926220 9.576349 7.996866 9.269805 40 H 11.122582 10.212829 12.353140 11.537418 12.547657 41 H 11.112823 9.388614 12.037281 10.458558 11.743537 42 H 9.189130 8.637089 10.351257 9.863142 10.662424 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501926 10.603469 9.386293 10.405867 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369738 3.318823 0.000000 34 H 9.909644 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970897 2.478217 4.894754 4.821677 1.768294 38 H 8.712994 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278372 4.487961 4.651814 3.448699 40 H 13.900911 4.516142 6.118426 4.701626 6.456240 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963643 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154724 4.596221 5.166086 5.904497 44 H 11.431868 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834552 5.859165 6.894195 6.664328 46 H 4.584628 5.546046 4.577552 5.998558 3.685751 47 H 2.667699 8.937589 7.673760 8.976694 8.130992 48 H 2.667345 8.015179 6.766093 8.330135 5.952866 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337565 4.233710 43 H 6.830314 5.665800 6.565455 8.234397 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989396 6.769434 7.382058 9.192560 11.158769 46 H 5.410858 4.803435 4.449008 5.924441 9.460430 47 H 9.689967 8.521333 8.766934 10.624886 13.251716 48 H 7.718202 7.075923 6.508066 7.981011 11.877241 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468508 4.156261 9.291874 0.000000 45 H 11.550449 9.158569 2.244480 10.208110 0.000000 46 H 8.378217 8.119783 4.776444 7.796064 4.282053 47 H 13.082084 11.137530 4.688972 11.499888 2.448325 48 H 10.401998 10.321805 6.323699 9.439466 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195173777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797010525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1296 812. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000697 -0.000003252 -0.000002042 2 9 0.000000410 -0.000003341 -0.000000803 3 9 0.000000123 0.000000004 -0.000000519 4 8 -0.000000240 0.000001382 0.000000623 5 7 -0.000000431 -0.000001700 0.000002821 6 7 0.000000348 0.000000171 -0.000001465 7 7 -0.000000922 -0.000000255 0.000004050 8 7 -0.000001008 -0.000002078 0.000004996 9 7 -0.000000389 0.000004841 0.000000368 10 6 0.000000027 -0.000000273 0.000000045 11 6 0.000000436 -0.000000605 -0.000001866 12 6 -0.000000219 -0.000001752 0.000001352 13 6 0.000000049 -0.000000226 -0.000000146 14 6 0.000000604 0.000001001 -0.000003099 15 6 0.000000368 -0.000001077 -0.000001654 16 6 0.000000222 -0.000001738 -0.000000564 17 6 -0.000000134 0.000001395 0.000000149 18 6 0.000000375 -0.000000669 -0.000001236 19 6 0.000000262 -0.000001706 -0.000000691 20 6 -0.000000098 0.000001494 0.000000034 21 6 -0.000000539 -0.000002967 0.000003703 22 6 0.000000513 -0.000002481 -0.000001696 23 6 0.000000087 -0.000000060 -0.000000414 24 6 0.000000182 0.000000498 -0.000000978 25 6 -0.000001048 -0.000000576 0.000005210 26 6 0.000000237 -0.000000191 -0.000001059 27 6 -0.000000047 0.000002332 -0.000000560 28 6 0.000000068 0.000000900 -0.000000642 29 6 -0.000000215 0.000003464 -0.000000262 30 6 -0.000000098 0.000002750 -0.000000239 31 6 -0.000000276 0.000003899 0.000000071 32 1 0.000000639 -0.000001815 -0.000002374 33 1 -0.000000258 -0.000001640 0.000001649 34 1 0.000000046 -0.000003171 0.000000782 35 1 0.000000421 0.000002205 -0.000002594 36 1 0.000000603 0.000001335 -0.000003185 37 1 0.000000916 0.000000720 -0.000004421 38 1 -0.000000504 0.000001425 0.000001901 39 1 -0.000000277 0.000002595 0.000000473 40 1 0.000000416 -0.000002923 -0.000001011 41 1 -0.000000236 0.000002756 0.000000240 42 1 -0.000000413 -0.000004217 0.000003128 43 1 0.000000576 -0.000003408 -0.000001713 44 1 -0.000001387 0.000000433 0.000006212 45 1 0.000000402 -0.000001607 -0.000001358 46 1 -0.000000073 0.000002876 -0.000000554 47 1 0.000000129 0.000000367 -0.000000733 48 1 -0.000000339 0.000004886 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000019 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 Trust test= 0.00D+00 RLast= 7.83D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00099 0.00253 0.00358 0.00379 0.00633 Eigenvalues --- 0.00835 0.01004 0.01306 0.01452 0.01612 Eigenvalues --- 0.01755 0.01872 0.01952 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02207 0.02229 0.02234 Eigenvalues --- 0.02240 0.02244 0.02257 0.02284 0.02286 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02543 0.02608 0.02768 0.03299 0.04043 Eigenvalues --- 0.04930 0.05000 0.05213 0.05518 0.05661 Eigenvalues --- 0.05678 0.05756 0.06008 0.06486 0.06576 Eigenvalues --- 0.07626 0.08321 0.08669 0.09353 0.12612 Eigenvalues --- 0.14774 0.15354 0.15582 0.15983 0.15994 Eigenvalues --- 0.15997 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16056 0.16090 0.16552 0.17357 Eigenvalues --- 0.18167 0.20027 0.20462 0.21919 0.22165 Eigenvalues --- 0.22726 0.22858 0.23092 0.24024 0.24076 Eigenvalues --- 0.24346 0.24589 0.24760 0.24975 0.25080 Eigenvalues --- 0.25280 0.25899 0.27029 0.27142 0.27776 Eigenvalues --- 0.28579 0.29502 0.29906 0.30654 0.32032 Eigenvalues --- 0.33237 0.33562 0.34412 0.34921 0.35005 Eigenvalues --- 0.35037 0.35048 0.35352 0.35530 0.35888 Eigenvalues --- 0.35939 0.35952 0.35986 0.36027 0.36069 Eigenvalues --- 0.36151 0.36334 0.36486 0.36562 0.36991 Eigenvalues --- 0.37744 0.41764 0.42688 0.42972 0.43160 Eigenvalues --- 0.43664 0.44996 0.45450 0.46411 0.46978 Eigenvalues --- 0.47199 0.47447 0.48026 0.48240 0.48436 Eigenvalues --- 0.48661 0.49988 0.50156 0.51690 0.52527 Eigenvalues --- 0.53534 0.53799 0.56016 0.57473 0.61626 Eigenvalues --- 0.65762 0.66821 1.28697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.19179015D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.87199760D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 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2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.506642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564572 2.599845 2 9 0 -3.557520 -0.954941 1.730066 3 9 0 -6.923283 -0.957156 -1.512493 4 8 0 -0.782779 0.322818 -1.210387 5 7 0 -2.190293 1.985953 0.815390 6 7 0 1.565137 -1.041412 0.233798 7 7 0 -1.982439 2.729205 -0.292499 8 7 0 -3.806064 3.454706 0.810807 9 7 0 8.666783 0.761397 -1.745547 10 6 0 -1.503945 -0.181649 -0.113385 11 6 0 -0.863048 -1.543074 0.272761 12 6 0 -1.380790 0.813993 1.059555 13 6 0 -2.968588 -0.394124 -0.487054 14 6 0 -0.774480 -2.470810 -0.935622 15 6 0 0.493386 -1.361070 0.887099 16 6 0 -3.929600 -0.772982 0.443078 17 6 0 -3.407210 -0.213528 -1.795958 18 6 0 2.658287 -0.932650 1.062055 19 6 0 -5.260555 -0.968886 0.133993 20 6 0 -4.733965 -0.399615 -2.159407 21 6 0 -3.286084 2.421708 1.449379 22 6 0 2.398953 -1.179860 2.382899 23 6 0 -5.637170 -0.774498 -1.182756 24 6 0 3.955666 -0.572924 0.480653 25 6 0 -2.976453 3.597021 -0.247345 26 6 0 5.120968 -0.529091 1.253709 27 6 0 4.036755 -0.264991 -0.881336 28 6 0 6.332992 -0.185583 0.687562 29 6 0 5.244085 0.079140 -1.459170 30 6 0 6.400911 0.121028 -0.675739 31 6 0 7.650895 0.474475 -1.265724 32 1 0 -1.516431 -1.984726 1.025791 33 1 0 -0.338434 1.115712 1.144977 34 1 0 -1.705052 0.377094 1.998836 35 1 0 -0.101385 -2.047784 -1.676934 36 1 0 -1.756117 -2.607137 -1.386220 37 1 0 -0.393864 -3.444499 -0.632661 38 1 0 -1.026621 1.258979 -1.300831 39 1 0 -2.679435 0.074204 -2.539692 40 1 0 -5.971773 -1.258428 0.891836 41 1 0 -5.066954 -0.258643 -3.176641 42 1 0 -3.653546 1.968104 2.354582 43 1 0 3.073660 -1.158562 3.221171 44 1 0 -3.098436 4.356331 -1.001418 45 1 0 5.086143 -0.769617 2.306654 46 1 0 3.136916 -0.298982 -1.476862 47 1 0 7.227895 -0.155387 1.291807 48 1 0 5.297845 0.316126 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518762 4.240061 6.279760 0.000000 5 N 4.941260 3.369688 6.040044 2.975044 0.000000 6 N 2.557699 5.337407 8.666598 3.075631 4.858647 7 N 5.852352 4.488272 6.284074 2.841197 1.350203 8 N 7.008628 4.511297 5.880418 4.799395 2.183568 9 N 9.328522 12.824168 15.686233 9.474860 11.222034 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543445 2.883898 6.361732 2.398230 1.445130 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141143 6.358594 2.807120 4.993326 15 C 1.743285 4.157569 7.805651 2.977168 4.290669 16 C 5.210127 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606262 3.605012 2.741933 3.624602 18 C 2.533484 6.251639 9.921461 4.310584 5.664611 19 C 6.520857 2.334089 2.340026 4.850395 4.315307 20 C 7.351501 4.101269 2.349992 4.127277 4.583734 21 C 5.785916 3.399150 5.780885 4.212628 1.338873 22 C 1.710329 5.996361 10.105828 5.029231 5.791428 23 C 7.462255 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625938 11.066698 5.110267 6.665787 25 C 6.972081 4.996814 6.157808 4.057100 2.083985 26 C 4.692452 8.701978 12.365238 6.453817 7.744166 27 C 4.963106 8.060302 10.999995 4.866385 6.835332 28 C 6.063484 9.975017 13.459733 7.382065 8.796494 29 C 6.277297 9.418534 12.211535 6.036916 8.004970 30 C 6.748448 10.301260 13.393909 7.206385 8.916850 31 C 8.171240 11.689592 14.646403 8.435219 10.171755 32 H 2.788483 2.392176 6.060762 3.295982 4.032946 33 H 3.236965 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974618 6.910485 2.510322 5.181337 36 H 4.820728 3.960561 5.425679 3.092401 5.111954 37 H 3.909470 4.667879 7.042322 3.831149 5.900324 38 H 5.131485 4.526945 6.302911 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892380 40 H 6.938877 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408299 42 H 5.648145 2.990558 5.848299 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058491 6.586726 44 H 7.925323 5.990106 6.566872 4.655659 3.121571 45 H 4.421454 8.664855 12.603467 6.928726 7.922346 46 H 4.892311 7.451855 10.081769 3.977645 6.233339 47 H 6.760438 10.823888 14.448626 8.405984 9.670294 48 H 7.097880 9.900853 12.327851 6.218346 8.362477 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028358 2.251498 0.000000 9 N 7.589552 10.926553 13.013868 0.000000 10 C 3.206087 2.955353 4.401927 10.343935 0.000000 11 C 2.479771 4.452519 5.824830 10.010086 1.553492 12 C 3.578113 2.420345 3.594050 10.431926 1.543457 13 C 4.636084 3.281086 4.147204 11.760140 1.526418 14 C 2.980693 5.377075 6.881298 10.012022 2.539380 15 C 1.295235 4.924583 6.456221 8.845344 2.526131 16 C 5.505270 4.074043 4.245448 12.876850 2.557954 17 C 5.434108 3.598616 4.517771 12.113394 2.540567 18 C 1.375796 6.064680 7.816639 6.845031 4.389743 19 C 6.826807 4.960223 4.705506 14.159706 3.846174 20 C 6.768901 4.565715 4.953682 13.457313 3.829719 21 C 6.083189 2.197313 1.321075 12.483398 3.520755 22 C 2.309340 6.452530 7.902715 7.752305 4.739248 23 C 7.345142 5.140579 5.021296 14.397180 4.310287 24 C 2.448478 6.838341 8.750729 5.378755 5.505754 25 C 6.509424 1.320305 1.352107 12.076850 4.057655 26 C 3.734518 7.966533 9.785637 4.820135 6.773414 27 C 2.820504 6.748529 8.843602 4.820528 5.594287 28 C 4.865263 8.865828 10.773456 3.501910 7.877761 29 C 4.201955 7.785025 9.922320 3.501764 6.885859 30 C 5.056010 8.788062 10.839998 2.586259 7.930612 31 C 6.448482 9.941434 12.018971 1.159561 9.250377 32 H 3.318608 4.916930 5.905596 10.905015 2.132831 33 H 3.017783 2.715226 4.196072 9.464386 2.150590 34 H 3.977645 3.295388 3.911184 11.033723 2.194109 35 H 2.727816 5.317391 7.084553 9.207441 2.809683 36 H 4.013314 5.451972 6.765734 10.959607 2.750762 37 H 3.219203 6.383879 7.831075 10.051040 3.485416 38 H 3.789999 2.022842 4.123777 9.716349 1.926985 39 H 5.191650 3.547493 4.891107 11.394716 2.708173 40 H 7.568694 5.763563 5.187533 15.010757 4.704404 41 H 7.498563 5.172982 5.592723 13.845722 4.699414 42 H 6.386671 3.221632 2.148602 13.040618 3.915748 43 H 3.348696 7.281810 8.626859 7.722536 5.747007 44 H 7.239495 2.096557 2.144254 12.324676 4.891243 45 H 4.094885 8.304349 9.957600 5.620082 7.044967 46 H 2.438862 6.064688 8.217577 5.637022 4.838433 47 H 5.828486 9.780653 11.619483 3.483735 8.844224 48 H 4.828515 7.984421 10.186846 3.483564 7.229435 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839039 4.483951 17 C 3.538368 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400558 5.861013 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850229 5.816254 20 C 4.712425 4.803993 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376799 22 C 3.901955 4.473605 6.137142 4.769676 2.429287 23 C 5.049900 5.066364 2.783885 5.155998 6.497084 24 C 4.919798 5.544044 6.993834 5.289809 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148078 6.641869 8.275832 6.581773 4.716047 27 C 5.193602 5.855003 7.017618 5.293067 4.109040 28 C 7.334700 7.787166 9.377772 7.640232 5.960082 29 C 6.551964 7.125514 8.283537 6.557397 5.490748 30 C 7.512256 8.002894 9.385548 7.633571 6.287919 31 C 8.883955 9.332391 10.683362 8.931439 7.696350 32 H 1.090422 2.802208 2.632010 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715760 1.085484 2.893259 4.193753 3.015013 35 H 2.153178 4.161132 3.517281 1.086992 2.720220 36 H 2.163798 4.222182 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736591 39 H 3.718164 3.897223 2.125150 3.560757 4.885663 40 H 5.153965 5.039860 3.415769 5.641040 6.465976 41 H 5.587572 5.716967 3.413997 5.323644 6.974720 42 H 4.944617 2.859106 3.758215 6.230444 5.516698 43 H 4.933420 5.329698 7.130502 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334652 6.773795 8.533727 6.910376 4.843383 46 H 4.539676 5.299226 6.185948 4.506528 3.701972 47 H 8.272091 8.666204 10.353242 8.623261 6.853544 48 H 7.011936 7.589922 8.540383 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618828 6.743562 0.000000 19 C 1.380345 2.780317 7.973121 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182267 6.836468 4.138224 4.804119 22 C 6.631670 7.218599 1.368574 7.985621 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887893 7.715183 1.466500 9.231234 9.083482 25 C 4.525715 4.135703 7.347295 5.119574 4.766332 26 C 9.090071 9.062552 2.502876 10.450990 10.430045 27 C 8.091659 7.500119 2.474411 9.379036 8.864374 28 C 10.282296 10.051874 3.768529 11.633156 11.429286 29 C 9.407505 8.662792 3.750553 10.676328 10.014041 30 C 10.429308 9.877553 4.258803 11.740246 11.245346 31 C 11.772172 11.092167 5.685481 13.067059 12.447790 32 H 2.762474 3.830724 4.305398 3.980665 4.796935 33 H 4.117803 4.453466 3.630840 5.440120 5.704022 34 H 2.948164 4.200789 4.650991 4.234489 5.202747 35 H 4.557939 3.782478 4.044920 5.573196 4.940652 36 H 3.381492 2.936555 5.318357 4.156440 3.786628 37 H 4.560225 4.568663 4.300822 5.513719 5.517133 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637884 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353149 4.695443 7.065709 4.017388 5.210518 43 H 7.544012 8.250232 2.210283 8.889644 9.512393 44 H 5.393260 4.648682 8.085239 5.858485 5.160902 45 H 9.206332 9.448687 2.733146 10.574229 10.794310 46 H 7.338017 6.552458 2.660211 8.576779 7.901061 47 H 11.206760 11.074436 4.640932 12.568361 12.452174 48 H 9.750049 8.750486 4.615133 10.960452 10.063484 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761457 8.800994 0.000000 24 C 7.896150 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202363 8.122357 0.000000 26 C 8.912016 3.017936 11.033319 1.399094 9.211199 27 C 8.140919 3.764919 9.692021 1.398718 8.031324 28 C 9.995247 4.397661 12.129703 2.417545 10.091972 29 C 9.311878 4.943819 10.918187 2.418290 9.023372 30 C 10.180724 5.202235 12.081988 2.792497 10.010045 31 C 11.435953 6.605465 13.346891 4.219194 11.123305 32 H 4.767364 4.221349 4.829371 5.677517 5.908336 33 H 3.238353 3.780925 6.088337 4.661771 3.880025 34 H 2.642349 4.406185 5.187508 5.937267 4.126707 35 H 6.316051 4.846362 5.701788 4.825977 6.494117 36 H 5.972496 5.788608 4.296806 6.344108 6.424783 37 H 6.863834 4.692763 5.909634 5.329523 7.510076 38 H 3.744432 5.590381 5.040450 5.599351 3.221509 39 H 4.668135 7.182938 3.363000 7.318867 4.213468 40 H 4.589900 8.502852 2.156405 9.959570 5.817651 41 H 5.635232 9.353977 2.137014 9.740751 5.274193 42 H 1.077115 6.822260 4.895855 8.238237 3.143541 43 H 7.510255 1.076282 9.768349 2.937915 8.440974 44 H 3.128000 8.504369 5.727430 8.732378 1.077059 45 H 9.000759 2.719394 11.276766 2.156605 9.518187 46 H 7.564389 4.027194 8.791883 2.139454 7.352811 47 H 10.826357 5.055563 13.115513 3.397027 10.980814 48 H 9.685484 5.882180 11.069349 3.398071 9.184564 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060072 7.492606 8.367420 33 H 5.702830 5.015433 6.812527 6.246645 7.051466 34 H 6.926106 6.455696 8.163712 7.767695 8.539646 35 H 6.178031 4.575536 7.103509 5.757193 6.927192 36 H 7.653875 6.268805 8.694722 7.498282 8.630457 37 H 6.517006 5.459074 7.590396 6.699673 7.673579 38 H 6.893164 5.304360 7.759147 6.382698 7.540153 39 H 8.694834 6.926211 9.576351 7.996856 9.269800 40 H 11.122580 10.212820 12.353136 11.537408 12.547650 41 H 11.112825 9.388609 12.037282 10.458552 11.743534 42 H 9.189125 8.637049 10.351245 9.863099 10.662394 43 H 2.908370 4.307735 4.241357 5.305492 5.281464 44 H 9.824029 8.501881 10.603464 9.386242 10.405837 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369710 3.318825 0.000000 34 H 9.909621 2.561365 1.772647 0.000000 35 H 8.162642 3.051402 4.245831 4.686477 0.000000 36 H 9.899633 2.502527 4.719787 4.512964 1.770743 37 H 8.970913 2.478216 4.894752 4.821677 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278368 4.487962 4.651816 3.448699 40 H 13.900903 4.516141 6.118426 4.701626 6.456247 41 H 12.881488 5.765935 6.551651 6.204200 5.486986 42 H 11.963609 4.685917 3.630384 2.540570 6.708080 43 H 6.614387 5.154723 4.596226 5.166085 5.904495 44 H 11.431831 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859181 6.894203 6.664317 46 H 4.584629 5.546047 4.577495 5.998517 3.685774 47 H 2.667699 8.937589 7.673760 8.976691 8.130986 48 H 2.667345 8.015181 6.766041 8.330096 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061471 4.608891 2.381231 0.000000 40 H 4.977983 6.181915 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206986 6.988950 4.556933 5.337571 4.233711 43 H 6.830312 5.665796 6.565463 8.234400 9.341072 44 H 7.102097 8.264601 3.738403 4.569295 6.585286 45 H 7.989388 6.769419 7.382075 9.192567 11.158770 46 H 5.410875 4.803474 4.448963 5.924425 9.460417 47 H 9.689963 8.521329 8.766940 10.624890 13.251714 48 H 7.718217 7.075958 6.508025 7.980996 11.877228 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.392855 7.468756 0.000000 44 H 5.468513 4.156261 9.291882 0.000000 45 H 11.550454 9.158580 2.244484 10.208134 0.000000 46 H 8.378207 8.119731 4.776442 7.795999 4.282053 47 H 13.082087 11.137526 4.688974 11.499895 2.448325 48 H 10.401988 10.321750 6.323697 9.439394 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199899621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801736370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3298 2985. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000556 -0.000003253 -0.000001971 2 9 0.000000394 -0.000003356 -0.000000843 3 9 0.000000109 0.000000001 -0.000000537 4 8 -0.000000219 0.000001365 0.000000635 5 7 -0.000000627 -0.000001774 0.000003174 6 7 0.000000209 0.000000102 -0.000001246 7 7 -0.000000731 -0.000000112 0.000003765 8 7 -0.000000788 -0.000002344 0.000005110 9 7 -0.000000480 0.000004813 0.000000411 10 6 0.000000020 -0.000000324 -0.000000008 11 6 0.000000467 -0.000000632 -0.000001781 12 6 -0.000000079 -0.000001901 0.000001318 13 6 0.000000036 -0.000000201 -0.000000116 14 6 0.000000610 0.000001025 -0.000003092 15 6 0.000000613 -0.000000987 -0.000001861 16 6 0.000000236 -0.000001733 -0.000000518 17 6 -0.000000118 0.000001417 0.000000147 18 6 0.000000266 -0.000000628 -0.000001557 19 6 0.000000271 -0.000001718 -0.000000692 20 6 -0.000000121 0.000001502 0.000000010 21 6 -0.000000759 -0.000002793 0.000003589 22 6 0.000000541 -0.000002491 -0.000001616 23 6 0.000000097 -0.000000072 -0.000000378 24 6 0.000000163 0.000000499 -0.000001006 25 6 -0.000001260 -0.000000458 0.000005258 26 6 0.000000216 -0.000000172 -0.000001026 27 6 -0.000000014 0.000002328 -0.000000597 28 6 0.000000083 0.000000919 -0.000000623 29 6 -0.000000237 0.000003425 -0.000000218 30 6 -0.000000216 0.000002740 -0.000000302 31 6 -0.000000085 0.000003937 -0.000000016 32 1 0.000000649 -0.000001812 -0.000002386 33 1 -0.000000224 -0.000001621 0.000001656 34 1 0.000000019 -0.000003166 0.000000786 35 1 0.000000407 0.000002193 -0.000002582 36 1 0.000000601 0.000001328 -0.000003190 37 1 0.000000909 0.000000731 -0.000004430 38 1 -0.000000527 0.000001443 0.000001911 39 1 -0.000000264 0.000002620 0.000000467 40 1 0.000000424 -0.000002934 -0.000001013 41 1 -0.000000242 0.000002766 0.000000239 42 1 -0.000000361 -0.000004183 0.000003014 43 1 0.000000632 -0.000003401 -0.000001625 44 1 -0.000001356 0.000000409 0.000006225 45 1 0.000000404 -0.000001586 -0.000001322 46 1 -0.000000048 0.000002850 -0.000000534 47 1 0.000000154 0.000000393 -0.000000705 48 1 -0.000000329 0.000004848 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000050 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= 9.09D-12 DEPred=-2.51D-12 R=-3.63D+00 Trust test=-3.63D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00109 0.00223 0.00337 0.00390 0.00628 Eigenvalues --- 0.00840 0.01004 0.01312 0.01444 0.01612 Eigenvalues --- 0.01762 0.01872 0.01947 0.02121 0.02124 Eigenvalues --- 0.02181 0.02190 0.02207 0.02229 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02283 0.02286 Eigenvalues --- 0.02304 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02544 0.02609 0.02769 0.03301 0.04051 Eigenvalues --- 0.04951 0.05013 0.05222 0.05514 0.05656 Eigenvalues --- 0.05673 0.05753 0.06001 0.06518 0.06598 Eigenvalues --- 0.07630 0.08339 0.08667 0.09374 0.12596 Eigenvalues --- 0.14824 0.15361 0.15579 0.15979 0.15993 Eigenvalues --- 0.15998 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16027 0.16056 0.16092 0.16517 0.17360 Eigenvalues --- 0.18202 0.20093 0.20527 0.21929 0.22158 Eigenvalues --- 0.22811 0.22875 0.23070 0.24066 0.24076 Eigenvalues --- 0.24328 0.24617 0.24764 0.24969 0.25079 Eigenvalues --- 0.25280 0.25900 0.27041 0.27153 0.27843 Eigenvalues --- 0.28623 0.29502 0.29919 0.30673 0.32190 Eigenvalues --- 0.33273 0.33614 0.34437 0.34903 0.35004 Eigenvalues --- 0.35031 0.35049 0.35344 0.35532 0.35871 Eigenvalues --- 0.35936 0.35955 0.35986 0.36026 0.36069 Eigenvalues --- 0.36147 0.36345 0.36502 0.36565 0.36996 Eigenvalues --- 0.37763 0.41711 0.42677 0.42995 0.43177 Eigenvalues --- 0.43677 0.45019 0.45555 0.46417 0.46962 Eigenvalues --- 0.47180 0.47455 0.47985 0.48255 0.48442 Eigenvalues --- 0.48637 0.49853 0.50231 0.51670 0.52660 Eigenvalues --- 0.53516 0.53797 0.56066 0.57469 0.61756 Eigenvalues --- 0.65782 0.66825 1.28722 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-5.27678049D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16884 0.83116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.628378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564564 2.599842 2 9 0 -3.557521 -0.954952 1.730062 3 9 0 -6.923282 -0.957157 -1.512499 4 8 0 -0.782781 0.322827 -1.210383 5 7 0 -2.190300 1.985951 0.815399 6 7 0 1.565139 -1.041410 0.233795 7 7 0 -1.982447 2.729208 -0.292488 8 7 0 -3.806073 3.454702 0.810820 9 7 0 8.666792 0.761376 -1.745550 10 6 0 -1.503946 -0.181645 -0.113384 11 6 0 -0.863046 -1.543071 0.272758 12 6 0 -1.380794 0.813993 1.059560 13 6 0 -2.968589 -0.394122 -0.487054 14 6 0 -0.774477 -2.470802 -0.935629 15 6 0 0.493388 -1.361066 0.887096 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407210 -0.213520 -1.795958 18 6 0 2.658288 -0.932646 1.062053 19 6 0 -5.260554 -0.968892 0.133988 20 6 0 -4.733965 -0.399607 -2.159409 21 6 0 -3.286092 2.421702 1.449389 22 6 0 2.398953 -1.179852 2.382897 23 6 0 -5.637170 -0.774498 -1.182761 24 6 0 3.955668 -0.572924 0.480651 25 6 0 -2.976462 3.597022 -0.247331 26 6 0 5.120965 -0.529065 1.253713 27 6 0 4.036764 -0.265022 -0.881345 28 6 0 6.332991 -0.185562 0.687566 29 6 0 5.244096 0.079104 -1.459179 30 6 0 6.400917 0.121018 -0.675741 31 6 0 7.650902 0.474459 -1.265727 32 1 0 -1.516428 -1.984726 1.025786 33 1 0 -0.338439 1.115714 1.144984 34 1 0 -1.705057 0.377089 1.998838 35 1 0 -0.101384 -2.047772 -1.676940 36 1 0 -1.756114 -2.607130 -1.386226 37 1 0 -0.393859 -3.444492 -0.632671 38 1 0 -1.026624 1.258988 -1.300823 39 1 0 -2.679435 0.074218 -2.539690 40 1 0 -5.971773 -1.258440 0.891829 41 1 0 -5.066953 -0.258631 -3.176642 42 1 0 -3.653554 1.968095 2.354590 43 1 0 3.073659 -1.158554 3.221169 44 1 0 -3.098446 4.356335 -1.001401 45 1 0 5.086135 -0.769565 2.306664 46 1 0 3.136930 -0.299032 -1.476876 47 1 0 7.227890 -0.155346 1.291817 48 1 0 5.297861 0.316066 -2.511857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666599 3.075633 4.858653 7 N 5.852344 4.488274 6.284073 2.841197 1.350203 8 N 7.008621 4.511300 5.880417 4.799396 2.183568 9 N 9.328522 12.824175 15.686238 9.474869 11.222054 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141140 6.358593 2.807120 4.993326 15 C 1.743285 4.157569 7.805651 2.977167 4.290670 16 C 5.210125 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251641 9.921462 4.310584 5.664615 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996362 10.105829 5.029228 5.791425 23 C 7.462254 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625941 11.066700 5.110270 6.665795 25 C 6.972073 4.996817 6.157807 4.057100 2.083985 26 C 4.692451 8.701977 12.365237 6.453813 7.744161 27 C 4.963107 8.060311 11.000001 4.866400 6.835361 28 C 6.063483 9.975018 13.459733 7.382064 8.796494 29 C 6.277297 9.418545 12.211542 6.036931 8.004999 30 C 6.748448 10.301266 13.393913 7.206392 8.916866 31 C 8.171240 11.689599 14.646408 8.435228 10.171773 32 H 2.788483 2.392175 6.060764 3.295982 4.032945 33 H 3.236956 3.872009 7.397240 2.524651 2.072518 34 H 3.184652 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974616 6.910483 2.510322 5.181337 36 H 4.820730 3.960557 5.425678 3.092402 5.111954 37 H 3.909475 4.667877 7.042322 3.831149 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938876 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408297 42 H 5.648139 2.990561 5.848299 4.863875 2.123803 43 H 2.442527 6.799809 11.062866 6.058488 6.586723 44 H 7.925315 5.990109 6.566871 4.655659 3.121571 45 H 4.421453 8.664850 12.603463 6.928716 7.922326 46 H 4.892313 7.451869 10.081779 3.977670 6.233382 47 H 6.760437 10.823886 14.448625 8.405980 9.670286 48 H 7.097880 9.900866 12.327861 6.218367 8.362518 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926575 13.013892 0.000000 10 C 3.206090 2.955353 4.401927 10.343943 0.000000 11 C 2.479771 4.452519 5.824830 10.010087 1.553492 12 C 3.578118 2.420345 3.594050 10.431941 1.543457 13 C 4.636086 3.281085 4.147204 11.760147 1.526418 14 C 2.980691 5.377075 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074043 4.245450 12.876857 2.557954 17 C 5.434110 3.598614 4.517769 12.113401 2.540567 18 C 1.375796 6.064683 7.816643 6.845031 4.389744 19 C 6.826808 4.960223 4.705507 14.159712 3.846174 20 C 6.768903 4.565713 4.953680 13.457319 3.829719 21 C 6.083195 2.197313 1.321075 12.483419 3.520756 22 C 2.309340 6.452527 7.902712 7.752306 4.739247 23 C 7.345143 5.140578 5.021295 14.397185 4.310287 24 C 2.448478 6.838350 8.750738 5.378755 5.505758 25 C 6.509430 1.320305 1.352107 12.076875 4.057656 26 C 3.734519 7.966526 9.785631 4.820135 6.773412 27 C 2.820504 6.748561 8.843634 4.820528 5.594300 28 C 4.865264 8.865827 10.773455 3.501910 7.877761 29 C 4.201956 7.785059 9.922354 3.501764 6.885871 30 C 5.056010 8.788079 10.840017 2.586259 7.930619 31 C 6.448483 9.941454 12.018993 1.159561 9.250385 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017791 2.715226 4.196071 9.464403 2.150590 34 H 3.977650 3.295388 3.911183 11.033738 2.194109 35 H 2.727814 5.317391 7.084553 9.207438 2.809683 36 H 4.013312 5.451972 6.765734 10.959604 2.750763 37 H 3.219198 6.383879 7.831076 10.051030 3.485416 38 H 3.790002 2.022841 4.123777 9.716363 1.926985 39 H 5.191652 3.547490 4.891105 11.394723 2.708173 40 H 7.568696 5.763563 5.187535 15.010763 4.704404 41 H 7.498564 5.172979 5.592720 13.845728 4.699414 42 H 6.386678 3.221632 2.148601 13.040638 3.915749 43 H 3.348696 7.281806 8.626855 7.722536 5.747005 44 H 7.239501 2.096557 2.144254 12.324702 4.891243 45 H 4.094887 8.304327 9.957577 5.620082 7.044959 46 H 2.438862 6.064737 8.217625 5.637022 4.838453 47 H 5.828487 9.780643 11.619472 3.483735 8.844221 48 H 4.828515 7.984469 10.186895 3.483564 7.229452 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400561 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816255 20 C 4.712425 4.803992 2.431738 4.633037 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376800 22 C 3.901955 4.473603 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155997 6.497084 24 C 4.919798 5.544051 6.993837 5.289807 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641865 8.275830 6.581778 4.716048 27 C 5.193602 5.855026 7.017628 5.293057 4.109041 28 C 7.334701 7.787167 9.377772 7.640234 5.960082 29 C 6.551964 7.125537 8.283547 6.557388 5.490749 30 C 7.512257 8.002907 9.385553 7.633567 6.287920 31 C 8.883956 9.332405 10.683368 8.931436 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517279 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153965 5.039860 3.415769 5.641038 6.465977 41 H 5.587574 5.716966 3.413997 5.323645 6.974720 42 H 4.944617 2.859107 3.758216 6.230444 5.516700 43 H 4.933420 5.329695 7.130501 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773780 8.533721 6.910386 4.843384 46 H 4.539676 5.299261 6.185964 4.506511 3.701972 47 H 8.272092 8.666199 10.353240 8.623266 6.853545 48 H 7.011936 7.589953 8.540397 6.864723 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182265 6.836471 4.138225 4.804117 22 C 6.631669 7.218597 1.368574 7.985621 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715186 1.466500 9.231236 9.083484 25 C 4.525716 4.135701 7.347298 5.119575 4.766330 26 C 9.090070 9.062551 2.502876 10.450989 10.430043 27 C 8.091668 7.500128 2.474412 9.379044 8.864381 28 C 10.282297 10.051874 3.768529 11.633157 11.429286 29 C 9.407515 8.662802 3.750553 10.676336 10.014049 30 C 10.429314 9.877558 4.258803 11.740250 11.245351 31 C 11.772178 11.092173 5.685481 13.067064 12.447795 32 H 2.762475 3.830726 4.305397 3.980666 4.796937 33 H 4.117803 4.453465 3.630845 5.440120 5.704021 34 H 2.948163 4.200788 4.650995 4.234488 5.202745 35 H 4.557937 3.782477 4.044920 5.573193 4.940651 36 H 3.381489 2.936557 5.318357 4.156438 3.786629 37 H 4.560224 4.568665 4.300821 5.513718 5.517134 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353150 4.695442 7.065713 4.017389 5.210516 43 H 7.544012 8.250231 2.210283 8.889644 9.512393 44 H 5.393261 4.648680 8.085242 5.858486 5.160900 45 H 9.206327 9.448682 2.733147 10.574225 10.794305 46 H 7.338031 6.552472 2.660212 8.576791 7.901073 47 H 11.206758 11.074433 4.640932 12.568359 12.452172 48 H 9.750062 8.750499 4.615133 10.960463 10.063496 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761457 8.800994 0.000000 24 C 7.896159 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122366 0.000000 26 C 8.912011 3.017935 11.033318 1.399095 9.211192 27 C 8.140948 3.764919 9.692029 1.398718 8.031357 28 C 9.995247 4.397660 12.129703 2.417545 10.091971 29 C 9.311909 4.943820 10.918195 2.418290 9.023408 30 C 10.180740 5.202235 12.081993 2.792497 10.010064 31 C 11.435972 6.605465 13.346896 4.219194 11.123327 32 H 4.767364 4.221348 4.829373 5.677517 5.908336 33 H 3.238352 3.780921 6.088336 4.661780 3.880025 34 H 2.642349 4.406185 5.187508 5.937274 4.126707 35 H 6.316051 4.846364 5.701786 4.825976 6.494117 36 H 5.972495 5.788609 4.296805 6.344106 6.424783 37 H 6.863834 4.692765 5.909634 5.329519 7.510076 38 H 3.744432 5.590377 5.040450 5.599356 3.221509 39 H 4.668133 7.182937 3.363000 7.318869 4.213465 40 H 4.589901 8.502853 2.156405 9.959572 5.817652 41 H 5.635230 9.353976 2.137014 9.740753 5.274190 42 H 1.077115 6.822259 4.895854 8.238245 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440969 44 H 3.128000 8.504365 5.727430 8.732387 1.077059 45 H 9.000738 2.719392 11.276762 2.156605 9.518164 46 H 7.564432 4.027196 8.791894 2.139454 7.352862 47 H 10.826349 5.055562 13.115511 3.397027 10.980803 48 H 9.685527 5.882181 11.069360 3.398071 9.184616 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702825 5.015461 6.812527 6.246673 7.051481 34 H 6.926103 6.455717 8.163714 7.767715 8.539658 35 H 6.178036 4.575526 7.103512 5.757184 6.927190 36 H 7.653879 6.268798 8.694724 7.498274 8.630455 37 H 6.517012 5.459056 7.590399 6.699654 7.673571 38 H 6.893159 5.304382 7.759146 6.382721 7.540164 39 H 8.694832 6.926220 9.576350 7.996866 9.269805 40 H 11.122580 10.212827 12.353137 11.537416 12.547655 41 H 11.112824 9.388615 12.037282 10.458560 11.743538 42 H 9.189120 8.637076 10.351245 9.863128 10.662410 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824020 8.501915 10.603463 9.386280 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369726 3.318824 0.000000 34 H 9.909634 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512963 1.770743 37 H 8.970904 2.478217 4.894753 4.821677 1.768294 38 H 8.712989 4.021778 2.544819 3.482210 3.454301 39 H 10.416288 4.278370 4.487962 4.651815 3.448699 40 H 13.900909 4.516141 6.118426 4.701626 6.456244 41 H 12.881493 5.765937 6.551650 6.204199 5.486986 42 H 11.963627 4.685917 3.630384 2.540570 6.708080 43 H 6.614388 5.154723 4.596222 5.166084 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834552 5.859162 6.894190 6.664327 46 H 4.584628 5.546046 4.577538 5.998547 3.685756 47 H 2.667699 8.937589 7.673753 8.976687 8.130993 48 H 2.667345 8.015179 6.766078 8.330124 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061474 4.608893 2.381230 0.000000 40 H 4.977980 6.181913 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705966 2.493339 4.286114 42 H 6.206985 6.988951 4.556933 5.337570 4.233713 43 H 6.830313 5.665799 6.565459 8.234398 9.341073 44 H 7.102097 8.264602 3.738403 4.569292 6.585288 45 H 7.989397 6.769435 7.382060 9.192562 11.158767 46 H 5.410861 4.803443 4.449000 5.924440 9.460428 47 H 9.689969 8.521337 8.766933 10.624887 13.251713 48 H 7.718205 7.075932 6.508058 7.981010 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392854 7.468754 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550450 9.158561 2.244480 10.208109 0.000000 46 H 8.378218 8.119770 4.776444 7.796052 4.282053 47 H 13.082085 11.137518 4.688972 11.499883 2.448325 48 H 10.401999 10.321790 6.323699 9.439450 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196787355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798624119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2397 768. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000666 -0.000003246 -0.000002007 2 9 0.000000405 -0.000003348 -0.000000826 3 9 0.000000107 0.000000001 -0.000000532 4 8 -0.000000235 0.000001389 0.000000633 5 7 -0.000000558 -0.000001687 0.000002961 6 7 0.000000296 0.000000132 -0.000001406 7 7 -0.000000844 -0.000000177 0.000003951 8 7 -0.000000956 -0.000002202 0.000005110 9 7 -0.000000438 0.000004827 0.000000390 10 6 0.000000002 -0.000000287 0.000000012 11 6 0.000000452 -0.000000638 -0.000001852 12 6 -0.000000163 -0.000001830 0.000001334 13 6 0.000000048 -0.000000219 -0.000000125 14 6 0.000000600 0.000001024 -0.000003087 15 6 0.000000439 -0.000001045 -0.000001721 16 6 0.000000254 -0.000001727 -0.000000548 17 6 -0.000000128 0.000001400 0.000000150 18 6 0.000000359 -0.000000642 -0.000001333 19 6 0.000000248 -0.000001713 -0.000000697 20 6 -0.000000103 0.000001501 0.000000020 21 6 -0.000000624 -0.000002917 0.000003666 22 6 0.000000513 -0.000002489 -0.000001672 23 6 0.000000102 -0.000000065 -0.000000388 24 6 0.000000176 0.000000496 -0.000000985 25 6 -0.000001061 -0.000000559 0.000005156 26 6 0.000000208 -0.000000197 -0.000001039 27 6 -0.000000031 0.000002339 -0.000000559 28 6 0.000000082 0.000000901 -0.000000655 29 6 -0.000000208 0.000003466 -0.000000248 30 6 -0.000000167 0.000002739 -0.000000260 31 6 -0.000000172 0.000003925 0.000000028 32 1 0.000000638 -0.000001815 -0.000002377 33 1 -0.000000240 -0.000001632 0.000001648 34 1 0.000000038 -0.000003165 0.000000795 35 1 0.000000415 0.000002200 -0.000002587 36 1 0.000000601 0.000001332 -0.000003188 37 1 0.000000914 0.000000723 -0.000004422 38 1 -0.000000508 0.000001428 0.000001904 39 1 -0.000000275 0.000002603 0.000000469 40 1 0.000000418 -0.000002926 -0.000001011 41 1 -0.000000236 0.000002758 0.000000241 42 1 -0.000000385 -0.000004195 0.000003063 43 1 0.000000594 -0.000003410 -0.000001684 44 1 -0.000001385 0.000000436 0.000006215 45 1 0.000000404 -0.000001613 -0.000001348 46 1 -0.000000072 0.000002879 -0.000000549 47 1 0.000000147 0.000000363 -0.000000720 48 1 -0.000000338 0.000004884 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000012 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= -2.86D-11 DEPred=-1.63D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00099 0.00256 0.00356 0.00378 0.00639 Eigenvalues --- 0.00834 0.01005 0.01309 0.01458 0.01612 Eigenvalues --- 0.01760 0.01872 0.01950 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02234 Eigenvalues --- 0.02239 0.02244 0.02256 0.02284 0.02287 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02544 0.02610 0.02769 0.03300 0.04032 Eigenvalues --- 0.04934 0.04997 0.05216 0.05525 0.05666 Eigenvalues --- 0.05684 0.05757 0.06012 0.06495 0.06579 Eigenvalues --- 0.07638 0.08299 0.08691 0.09348 0.12622 Eigenvalues --- 0.14735 0.15346 0.15588 0.15985 0.15996 Eigenvalues --- 0.15999 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16030 0.16056 0.16090 0.16576 0.17370 Eigenvalues --- 0.18130 0.20042 0.20463 0.21889 0.22161 Eigenvalues --- 0.22658 0.22863 0.23097 0.23990 0.24102 Eigenvalues --- 0.24341 0.24590 0.24763 0.24973 0.25079 Eigenvalues --- 0.25279 0.25907 0.27006 0.27141 0.27738 Eigenvalues --- 0.28616 0.29505 0.29858 0.30591 0.31959 Eigenvalues --- 0.33278 0.33580 0.34402 0.34925 0.35005 Eigenvalues --- 0.35042 0.35053 0.35354 0.35540 0.35889 Eigenvalues --- 0.35938 0.35952 0.35985 0.36026 0.36072 Eigenvalues --- 0.36154 0.36344 0.36507 0.36559 0.37005 Eigenvalues --- 0.37777 0.41735 0.42690 0.42984 0.43139 Eigenvalues --- 0.43661 0.44961 0.45383 0.46408 0.47005 Eigenvalues --- 0.47229 0.47453 0.48065 0.48249 0.48439 Eigenvalues --- 0.48687 0.50082 0.50147 0.51675 0.52499 Eigenvalues --- 0.53542 0.53795 0.56083 0.57451 0.61520 Eigenvalues --- 0.65755 0.66762 1.28676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.56036435D-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: 0.81086 0.18914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 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0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 -0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 -0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 -0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 -0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 -0.00000 -0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 -0.00000 -0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 -0.00000 -0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 -0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 -0.00000 0.00000 0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 -0.00000 -0.00000 -0.00000 -0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00000 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3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 -0.00000 0.00000 0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.069305D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564553 2.599846 2 9 0 -3.557523 -0.954956 1.730060 3 9 0 -6.923278 -0.957163 -1.512507 4 8 0 -0.782780 0.322832 -1.210378 5 7 0 -2.190307 1.985952 0.815402 6 7 0 1.565141 -1.041408 0.233796 7 7 0 -1.982450 2.729212 -0.292482 8 7 0 -3.806083 3.454698 0.810819 9 7 0 8.666794 0.761363 -1.745557 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272761 12 6 0 -1.380799 0.813995 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470799 -0.935625 15 6 0 0.493389 -1.361061 0.887099 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407207 -0.213518 -1.795958 18 6 0 2.658290 -0.932642 1.062054 19 6 0 -5.260553 -0.968897 0.133983 20 6 0 -4.733961 -0.399607 -2.159411 21 6 0 -3.286103 2.421699 1.449388 22 6 0 2.398955 -1.179843 2.382899 23 6 0 -5.637167 -0.774501 -1.182766 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976468 3.597022 -0.247329 26 6 0 5.120969 -0.529071 1.253710 27 6 0 4.036765 -0.265019 -0.881345 28 6 0 6.332994 -0.185571 0.687562 29 6 0 5.244096 0.079103 -1.459181 30 6 0 6.400919 0.121011 -0.675745 31 6 0 7.650905 0.474449 -1.265732 32 1 0 -1.516426 -1.984724 1.025790 33 1 0 -0.338445 1.115718 1.144991 34 1 0 -1.705063 0.377090 1.998842 35 1 0 -0.101383 -2.047768 -1.676937 36 1 0 -1.756112 -2.607129 -1.386222 37 1 0 -0.393854 -3.444487 -0.632668 38 1 0 -1.026624 1.258992 -1.300818 39 1 0 -2.679432 0.074223 -2.539688 40 1 0 -5.971773 -1.258448 0.891823 41 1 0 -5.066948 -0.258629 -3.176645 42 1 0 -3.653567 1.968089 2.354586 43 1 0 3.073661 -1.158543 3.221171 44 1 0 -3.098450 4.356336 -1.001398 45 1 0 5.086140 -0.769573 2.306660 46 1 0 3.136929 -0.299025 -1.476875 47 1 0 7.227895 -0.155359 1.291810 48 1 0 5.297861 0.316067 -2.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518754 4.240061 6.279760 0.000000 5 N 4.941250 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666598 3.075633 4.858658 7 N 5.852340 4.488277 6.284075 2.841197 1.350203 8 N 7.008620 4.511302 5.880414 4.799394 2.183568 9 N 9.328522 12.824180 15.686236 9.474871 11.222066 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251645 9.921462 4.310583 5.664620 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785908 3.399154 5.780880 4.212626 1.338873 22 C 1.710329 5.996366 10.105830 5.029225 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066699 5.110270 6.665803 25 C 6.972070 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701983 12.365238 6.453814 7.744172 27 C 4.963107 8.060314 10.999999 4.866399 6.835367 28 C 6.063483 9.975024 13.459733 7.382065 8.796506 29 C 6.277297 9.418548 12.211539 6.036931 8.005008 30 C 6.748448 10.301271 13.393912 7.206393 8.916877 31 C 8.171240 11.689604 14.646406 8.435229 10.171785 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524652 2.072518 34 H 3.184652 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974612 6.910478 2.510323 5.181337 36 H 4.820731 3.960551 5.425674 3.092405 5.111953 37 H 3.909478 4.667874 7.042320 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408295 42 H 5.648141 2.990560 5.848292 4.863873 2.123803 43 H 2.442527 6.799813 11.062869 6.058484 6.586724 44 H 7.925311 5.990112 6.566872 4.655658 3.121571 45 H 4.421453 8.664856 12.603466 6.928717 7.922338 46 H 4.892312 7.451870 10.081775 3.977668 6.233386 47 H 6.760437 10.823893 14.448626 8.405981 9.670300 48 H 7.097880 9.900869 12.327857 6.218367 8.362525 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589552 10.926585 13.013908 0.000000 10 C 3.206092 2.955353 4.401926 10.343947 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578124 2.420345 3.594050 10.431951 1.543457 13 C 4.636087 3.281087 4.147202 11.760149 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245449 12.876859 2.557954 17 C 5.434109 3.598614 4.517764 12.113399 2.540567 18 C 1.375796 6.064686 7.816649 6.845031 4.389745 19 C 6.826809 4.960226 4.705506 14.159714 3.846174 20 C 6.768902 4.565714 4.953675 13.457317 3.829718 21 C 6.083201 2.197313 1.321075 12.483434 3.520754 22 C 2.309340 6.452525 7.902715 7.752306 4.739246 23 C 7.345143 5.140580 5.021292 14.397184 4.310287 24 C 2.448478 6.838355 8.750746 5.378755 5.505760 25 C 6.509433 1.320305 1.352107 12.076888 4.057655 26 C 3.734518 7.966535 9.785644 4.820135 6.773415 27 C 2.820505 6.748565 8.843641 4.820529 5.594301 28 C 4.865264 8.865837 10.773470 3.501910 7.877764 29 C 4.201956 7.785065 9.922363 3.501764 6.885873 30 C 5.056010 8.788088 10.840030 2.586259 7.930622 31 C 6.448483 9.941464 12.019007 1.159561 9.250388 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464416 2.150590 34 H 3.977657 3.295388 3.911184 11.033749 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219195 6.383880 7.831074 10.051023 3.485416 38 H 3.790003 2.022842 4.123776 9.716367 1.926985 39 H 5.191651 3.547489 4.891099 11.394720 2.708173 40 H 7.568697 5.763567 5.187535 15.010765 4.704404 41 H 7.498563 5.172979 5.592714 13.845724 4.699414 42 H 6.386684 3.221632 2.148601 13.040655 3.915747 43 H 3.348696 7.281803 8.626858 7.722536 5.747005 44 H 7.239504 2.096557 2.144253 12.324714 4.891243 45 H 4.094886 8.304336 9.957592 5.620082 7.044963 46 H 2.438862 6.064738 8.217627 5.637022 4.838453 47 H 5.828487 9.780654 11.619490 3.483735 8.844225 48 H 4.828515 7.984474 10.186903 3.483564 7.229453 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993838 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148078 6.641875 8.275832 6.581774 4.716048 27 C 5.193602 5.855032 7.017628 5.293055 4.109041 28 C 7.334701 7.787177 9.377774 7.640230 5.960082 29 C 6.551964 7.125544 8.283547 6.557386 5.490749 30 C 7.512257 8.002916 9.385555 7.633564 6.287920 31 C 8.883956 9.332415 10.683369 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758211 6.230441 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334653 6.773790 8.533724 6.910382 4.843384 46 H 4.539676 5.299265 6.185962 4.506510 3.701972 47 H 8.272092 8.666210 10.353242 8.623262 6.853545 48 H 7.011936 7.589960 8.540397 6.864721 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182260 6.836478 4.138223 4.804112 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083482 25 C 4.525718 4.135699 7.347302 5.119577 4.766328 26 C 9.090074 9.062551 2.502876 10.450992 10.430043 27 C 8.091668 7.500126 2.474412 9.379044 8.864378 28 C 10.282300 10.051874 3.768529 11.633160 11.429286 29 C 9.407515 8.662799 3.750553 10.676336 10.014046 30 C 10.429316 9.877557 4.258803 11.740252 11.245349 31 C 11.772180 11.092172 5.685481 13.067066 12.447793 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381484 2.936558 5.318356 4.156433 3.786629 37 H 4.560221 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353146 4.695436 7.065722 4.017384 5.210510 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393263 4.648679 8.085245 5.858488 5.160899 45 H 9.206332 9.448683 2.733147 10.574229 10.794306 46 H 7.338030 6.552468 2.660212 8.576789 7.901069 47 H 11.206763 11.074434 4.640932 12.568363 12.452172 48 H 9.750062 8.750496 4.615133 10.960462 10.063491 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761452 8.800995 0.000000 24 C 7.896169 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122373 0.000000 26 C 8.912025 3.017935 11.033319 1.399095 9.211202 27 C 8.140956 3.764919 9.692027 1.398718 8.031362 28 C 9.995262 4.397660 12.129704 2.417545 10.091983 29 C 9.311918 4.943820 10.918193 2.418290 9.023415 30 C 10.180754 5.202235 12.081992 2.792497 10.010074 31 C 11.435987 6.605466 13.346895 4.219194 11.123339 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661789 3.880025 34 H 2.642349 4.406189 5.187507 5.937283 4.126707 35 H 6.316049 4.846365 5.701782 4.825974 6.494116 36 H 5.972492 5.788609 4.296801 6.344104 6.424783 37 H 6.863833 4.692765 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040450 5.599357 3.221508 39 H 4.668128 7.182935 3.363000 7.318867 4.213461 40 H 4.589900 8.502856 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740751 5.274187 42 H 1.077115 6.822265 4.895848 8.238257 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504364 5.727431 8.732392 1.077059 45 H 9.000754 2.719393 11.276765 2.156605 9.518175 46 H 7.564436 4.027195 8.791891 2.139454 7.352863 47 H 10.826366 5.055562 13.115513 3.397028 10.980817 48 H 9.685535 5.882181 11.069357 3.398071 9.184622 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702837 5.015469 6.812540 6.246683 7.051493 34 H 6.926115 6.455724 8.163726 7.767724 8.539669 35 H 6.178033 4.575525 7.103509 5.757182 6.927187 36 H 7.653876 6.268796 8.694721 7.498272 8.630452 37 H 6.517005 5.459052 7.590391 6.699649 7.673564 38 H 6.893161 5.304382 7.759149 6.382722 7.540167 39 H 8.694830 6.926217 9.576349 7.996863 9.269803 40 H 11.122584 10.212828 12.353141 11.537416 12.547657 41 H 11.112823 9.388611 12.037280 10.458555 11.743534 42 H 9.189136 8.637085 10.351263 9.863139 10.662425 43 H 2.908369 4.307736 4.241356 5.305492 5.281464 44 H 9.824029 8.501919 10.603473 9.386286 10.405866 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369739 3.318823 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970896 2.478217 4.894754 4.821677 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454301 39 H 10.416285 4.278373 4.487961 4.651814 3.448698 40 H 13.900911 4.516142 6.118426 4.701626 6.456239 41 H 12.881489 5.765940 6.551649 6.204198 5.486982 42 H 11.963643 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166088 5.904497 44 H 11.431866 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859173 6.894202 6.664324 46 H 4.584629 5.546046 4.577543 5.998552 3.685755 47 H 2.667699 8.937589 7.673766 8.976700 8.130989 48 H 2.667345 8.015179 6.766087 8.330131 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977973 6.181910 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337564 4.233709 43 H 6.830314 5.665799 6.565454 8.234396 9.341077 44 H 7.102098 8.264602 3.738402 4.569289 6.585291 45 H 7.989393 6.769427 7.382063 9.192561 11.158772 46 H 5.410861 4.803442 4.448998 5.924436 9.460427 47 H 9.689965 8.521329 8.766937 10.624886 13.251718 48 H 7.718204 7.075928 6.508059 7.981006 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468508 4.156261 9.291874 0.000000 45 H 11.550449 9.158579 2.244481 10.208119 0.000000 46 H 8.378213 8.119775 4.776443 7.796051 4.282053 47 H 13.082084 11.137538 4.688973 11.499896 2.448325 48 H 10.401994 10.321799 6.323699 9.439454 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195352255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797188999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2614 2135. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000758 -0.000003251 -0.000002057 2 9 0.000000404 -0.000003334 -0.000000805 3 9 0.000000116 0.000000007 -0.000000515 4 8 -0.000000240 0.000001397 0.000000622 5 7 -0.000000465 -0.000001636 0.000002770 6 7 0.000000424 0.000000200 -0.000001536 7 7 -0.000000983 -0.000000320 0.000004116 8 7 -0.000001123 -0.000002057 0.000005086 9 7 -0.000000474 0.000004821 0.000000408 10 6 -0.000000001 -0.000000279 0.000000057 11 6 0.000000388 -0.000000576 -0.000001911 12 6 -0.000000248 -0.000001726 0.000001376 13 6 0.000000032 -0.000000236 -0.000000162 14 6 0.000000604 0.000000989 -0.000003105 15 6 0.000000289 -0.000001114 -0.000001586 16 6 0.000000241 -0.000001740 -0.000000578 17 6 -0.000000119 0.000001388 0.000000181 18 6 0.000000411 -0.000000667 -0.000001127 19 6 0.000000263 -0.000001703 -0.000000684 20 6 -0.000000098 0.000001493 0.000000032 21 6 -0.000000417 -0.000003046 0.000003723 22 6 0.000000505 -0.000002491 -0.000001719 23 6 0.000000087 -0.000000057 -0.000000419 24 6 0.000000205 0.000000500 -0.000000966 25 6 -0.000000901 -0.000000588 0.000005102 26 6 0.000000164 -0.000000198 -0.000001065 27 6 -0.000000075 0.000002306 -0.000000514 28 6 0.000000039 0.000000873 -0.000000467 29 6 -0.000000344 0.000003447 -0.000000355 30 6 -0.000000215 0.000002721 -0.000000194 31 6 0.000000070 0.000003996 -0.000000086 32 1 0.000000642 -0.000001813 -0.000002367 33 1 -0.000000263 -0.000001642 0.000001647 34 1 0.000000059 -0.000003174 0.000000773 35 1 0.000000426 0.000002207 -0.000002596 36 1 0.000000610 0.000001337 -0.000003180 37 1 0.000000918 0.000000716 -0.000004419 38 1 -0.000000492 0.000001420 0.000001896 39 1 -0.000000285 0.000002588 0.000000473 40 1 0.000000412 -0.000002921 -0.000001011 41 1 -0.000000239 0.000002755 0.000000236 42 1 -0.000000416 -0.000004197 0.000003119 43 1 0.000000549 -0.000003407 -0.000001753 44 1 -0.000001410 0.000000461 0.000006197 45 1 0.000000412 -0.000001589 -0.000001379 46 1 -0.000000065 0.000002866 -0.000000566 47 1 0.000000162 0.000000387 -0.000000732 48 1 -0.000000316 0.000004886 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000044 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 Trust test= 0.00D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00100 0.00251 0.00363 0.00381 0.00633 Eigenvalues --- 0.00835 0.01005 0.01310 0.01449 0.01612 Eigenvalues --- 0.01745 0.01873 0.01958 0.02121 0.02124 Eigenvalues --- 0.02181 0.02190 0.02206 0.02228 0.02234 Eigenvalues --- 0.02241 0.02244 0.02257 0.02284 0.02286 Eigenvalues --- 0.02305 0.02316 0.02321 0.02336 0.02509 Eigenvalues --- 0.02544 0.02612 0.02769 0.03302 0.04046 Eigenvalues --- 0.04932 0.05013 0.05218 0.05513 0.05654 Eigenvalues --- 0.05676 0.05755 0.06005 0.06468 0.06585 Eigenvalues --- 0.07614 0.08315 0.08648 0.09359 0.12571 Eigenvalues --- 0.14771 0.15340 0.15582 0.15966 0.15990 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16027 0.16057 0.16091 0.16518 0.17363 Eigenvalues --- 0.18185 0.20007 0.20479 0.21921 0.22155 Eigenvalues --- 0.22797 0.22852 0.23083 0.24029 0.24071 Eigenvalues --- 0.24334 0.24617 0.24762 0.24977 0.25079 Eigenvalues --- 0.25283 0.25898 0.27088 0.27135 0.27828 Eigenvalues --- 0.28660 0.29502 0.29932 0.30711 0.32183 Eigenvalues --- 0.33217 0.33595 0.34420 0.34919 0.35007 Eigenvalues --- 0.35043 0.35052 0.35352 0.35544 0.35890 Eigenvalues --- 0.35939 0.35954 0.35991 0.36025 0.36072 Eigenvalues --- 0.36151 0.36340 0.36477 0.36572 0.37004 Eigenvalues --- 0.37772 0.41651 0.42648 0.42983 0.43137 Eigenvalues --- 0.43667 0.45012 0.45492 0.46461 0.46966 Eigenvalues --- 0.47212 0.47445 0.47995 0.48232 0.48429 Eigenvalues --- 0.48704 0.49852 0.50204 0.51749 0.52586 Eigenvalues --- 0.53548 0.53794 0.56080 0.57476 0.61776 Eigenvalues --- 0.65746 0.66801 1.28662 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.13348280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.00452861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.633664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746629 -1.564586 2.599830 2 9 0 -3.557514 -0.954949 1.730064 3 9 0 -6.923291 -0.957143 -1.512481 4 8 0 -0.782785 0.322822 -1.210394 5 7 0 -2.190289 1.985948 0.815397 6 7 0 1.565138 -1.041414 0.233788 7 7 0 -1.982442 2.729204 -0.292491 8 7 0 -3.806056 3.454706 0.810832 9 7 0 8.666792 0.761395 -1.745533 10 6 0 -1.503946 -0.181649 -0.113392 11 6 0 -0.863048 -1.543077 0.272745 12 6 0 -1.380785 0.813987 1.059553 13 6 0 -2.968591 -0.394121 -0.487055 14 6 0 -0.774480 -2.470805 -0.935644 15 6 0 0.493386 -1.361076 0.887085 16 6 0 -3.929600 -0.772983 0.443079 17 6 0 -3.407218 -0.213519 -1.795956 18 6 0 2.658285 -0.932653 1.062049 19 6 0 -5.260556 -0.968884 0.133999 20 6 0 -4.733976 -0.399602 -2.159401 21 6 0 -3.286074 2.421704 1.449396 22 6 0 2.398948 -1.179869 2.382891 23 6 0 -5.637177 -0.774488 -1.182748 24 6 0 3.955665 -0.572924 0.480651 25 6 0 -2.976453 3.597022 -0.247326 26 6 0 5.120954 -0.529030 1.253724 27 6 0 4.036771 -0.265053 -0.881351 28 6 0 6.332980 -0.185522 0.687582 29 6 0 5.244103 0.079077 -1.459181 30 6 0 6.400916 0.121027 -0.675732 31 6 0 7.650903 0.474473 -1.265714 32 1 0 -1.516431 -1.984734 1.025772 33 1 0 -0.338429 1.115705 1.144971 34 1 0 -1.705044 0.377084 1.998833 35 1 0 -0.101385 -2.047774 -1.676953 36 1 0 -1.756118 -2.607129 -1.386243 37 1 0 -0.393865 -3.444496 -0.632689 38 1 0 -1.026625 1.258983 -1.300832 39 1 0 -2.679446 0.074216 -2.539692 40 1 0 -5.971771 -1.258429 0.891844 41 1 0 -5.066968 -0.258624 -3.176633 42 1 0 -3.653531 1.968098 2.354600 43 1 0 3.073653 -1.158578 3.221164 44 1 0 -3.098439 4.356335 -1.001395 45 1 0 5.086116 -0.769502 2.306681 46 1 0 3.136943 -0.299089 -1.476891 47 1 0 7.227872 -0.155277 1.291841 48 1 0 5.297876 0.316015 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433261 0.000000 3 F 8.723977 4.673602 0.000000 4 O 4.518764 4.240061 6.279761 0.000000 5 N 4.941254 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337404 8.666601 3.075636 4.858644 7 N 5.852349 4.488270 6.284069 2.841196 1.350202 8 N 7.008620 4.511299 5.880421 4.799397 2.183568 9 N 9.328523 12.824168 15.686249 9.474873 11.222037 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119266 6.344832 2.384895 3.809207 12 C 3.543439 2.883898 6.361732 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141147 6.358600 2.807117 4.993327 15 C 1.743285 4.157564 7.805650 2.977170 4.290667 16 C 5.210118 1.351995 3.580547 3.719839 3.282609 17 C 6.196997 3.606262 3.605012 2.741933 3.624602 18 C 2.533484 6.251632 9.921462 4.310588 5.664604 19 C 6.520848 2.334089 2.340026 4.850395 4.315307 20 C 7.351496 4.101269 2.349992 4.127278 4.583733 21 C 5.785905 3.399153 5.780888 4.212629 1.338873 22 C 1.710329 5.996350 10.105823 5.029234 5.791419 23 C 7.462247 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625932 11.066702 5.110274 6.665781 25 C 6.972076 4.996814 6.157806 4.057100 2.083985 26 C 4.692451 8.701960 12.365234 6.453809 7.744128 27 C 4.963108 8.060311 11.000013 4.866414 6.835367 28 C 6.063483 9.975002 13.459733 7.382061 8.796462 29 C 6.277298 9.418543 12.211555 6.036943 8.005002 30 C 6.748449 10.301258 13.393920 7.206396 8.916850 31 C 8.171241 11.689591 14.646418 8.435232 10.171757 32 H 2.788481 2.392176 6.060760 3.295981 4.032947 33 H 3.236962 3.872008 7.397240 2.524650 2.072518 34 H 3.184648 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974621 6.910494 2.510321 5.181336 36 H 4.820728 3.960568 5.425686 3.092396 5.111955 37 H 3.909472 4.667882 7.042327 3.831147 5.900324 38 H 5.131485 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329413 3.892380 40 H 6.938866 2.573587 2.603255 5.817675 4.983115 41 H 8.298854 5.180636 2.589067 4.749569 5.408298 42 H 5.648133 2.990564 5.848306 4.863877 2.123803 43 H 2.442526 6.799795 11.062859 6.058495 6.586717 44 H 7.925319 5.990106 6.566868 4.655659 3.121571 45 H 4.421452 8.664827 12.603455 6.928707 7.922280 46 H 4.892314 7.451877 10.081797 3.977695 6.233409 47 H 6.760436 10.823866 14.448621 8.405973 9.670244 48 H 7.097881 9.900870 12.327880 6.218384 8.362533 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028356 2.251498 0.000000 9 N 7.589554 10.926564 13.013872 0.000000 10 C 3.206089 2.955351 4.401929 10.343942 0.000000 11 C 2.479772 4.452518 5.824832 10.010090 1.553492 12 C 3.578109 2.420345 3.594050 10.431926 1.543457 13 C 4.636086 3.281083 4.147207 11.760150 1.526418 14 C 2.980695 5.377072 6.881301 10.012026 2.539380 15 C 1.295235 4.924583 6.456219 8.845346 2.526131 16 C 5.505270 4.074040 4.245451 12.876856 2.557954 17 C 5.434113 3.598612 4.517775 12.113411 2.540567 18 C 1.375797 6.064678 7.816631 6.845032 4.389742 19 C 6.826808 4.960219 4.705509 14.159715 3.846174 20 C 6.768907 4.565711 4.953686 13.457332 3.829718 21 C 6.083185 2.197313 1.321075 12.483398 3.520757 22 C 2.309340 6.452526 7.902704 7.752307 4.739246 23 C 7.345145 5.140574 5.021300 14.397194 4.310287 24 C 2.448478 6.838342 8.750722 5.378756 5.505755 25 C 6.509424 1.320305 1.352107 12.076860 4.057656 26 C 3.734520 7.966498 9.785591 4.820135 6.773403 27 C 2.820504 6.748574 8.843642 4.820529 5.594307 28 C 4.865265 8.865800 10.773416 3.501910 7.877753 29 C 4.201955 7.785068 9.922358 3.501765 6.885877 30 C 5.056011 8.788069 10.839998 2.586260 7.930617 31 C 6.448484 9.941444 12.018973 1.159561 9.250384 32 H 3.318608 4.916930 5.905598 10.905017 2.132830 33 H 3.017777 2.715227 4.196071 9.464384 2.150590 34 H 3.977638 3.295388 3.911183 11.033719 2.194109 35 H 2.727818 5.317389 7.084557 9.207446 2.809684 36 H 4.013315 5.451969 6.765739 10.959612 2.750762 37 H 3.219205 6.383877 7.831079 10.051042 3.485416 38 H 3.790002 2.022841 4.123779 9.716362 1.926985 39 H 5.191658 3.547490 4.891111 11.394737 2.708173 40 H 7.568694 5.763559 5.187536 15.010762 4.704403 41 H 7.498570 5.172977 5.592727 13.845745 4.699414 42 H 6.386666 3.221632 2.148601 13.040613 3.915752 43 H 3.348695 7.281807 8.626846 7.722537 5.747005 44 H 7.239497 2.096557 2.144254 12.324691 4.891243 45 H 4.094889 8.304286 9.957521 5.620082 7.044945 46 H 2.438860 6.064773 8.217657 5.637023 4.838469 47 H 5.828489 9.780605 11.619420 3.483735 8.844209 48 H 4.828514 7.984492 10.186916 3.483565 7.229462 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890793 3.054173 0.000000 15 C 1.500150 2.876311 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839044 4.483949 17 C 3.538368 3.649127 1.392204 3.573064 4.871377 18 C 3.659973 4.400551 5.861013 4.259174 2.213808 19 C 4.437006 4.368970 2.443187 4.850235 5.816253 20 C 4.712425 4.803992 2.431738 4.633041 6.126240 21 C 4.793229 2.523263 3.432129 5.994427 5.376796 22 C 3.901955 4.473597 6.137138 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.156003 6.497083 24 C 4.919799 5.544038 6.993837 5.289813 3.574039 25 C 5.581897 3.464011 3.998345 6.491609 6.157062 26 C 6.148080 6.641838 8.275823 6.581790 4.716049 27 C 5.193603 5.855028 7.017637 5.293055 4.109041 28 C 7.334703 7.787141 9.377767 7.640247 5.960083 29 C 6.551965 7.125536 8.283555 6.557388 5.490749 30 C 7.512259 8.002892 9.385555 7.633574 6.287921 31 C 8.883959 9.332391 10.683371 8.931443 7.696352 32 H 1.090422 2.802210 2.632008 2.152651 2.108920 33 H 2.846950 1.088502 3.443957 4.169191 2.625427 34 H 2.715760 1.085484 2.893259 4.193754 3.015008 35 H 2.153178 4.161130 3.517285 1.086992 2.720221 36 H 2.163798 4.222182 2.678812 1.088686 3.432336 37 H 2.157624 4.687470 3.994398 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756096 3.736593 39 H 3.718164 3.897223 2.125150 3.560758 4.885666 40 H 5.153965 5.039860 3.415769 5.641046 6.465974 41 H 5.587573 5.716966 3.413996 5.323648 6.974721 42 H 4.944619 2.859107 3.758221 6.230449 5.516694 43 H 4.933419 5.329690 7.130497 5.814561 3.485212 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334656 6.773742 8.533709 6.910404 4.843386 46 H 4.539676 5.299279 6.185981 4.506498 3.701972 47 H 8.272094 8.666165 10.353231 8.623282 6.853546 48 H 7.011937 7.589961 8.540411 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618825 6.743565 0.000000 19 C 1.380345 2.780317 7.973119 0.000000 20 C 2.749424 1.388166 8.081299 2.420960 0.000000 21 C 3.410692 4.182271 6.836458 4.138228 4.804123 22 C 6.631662 7.218598 1.368574 7.985613 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887892 7.715190 1.466500 9.231234 9.083489 25 C 4.525715 4.135703 7.347291 5.119573 4.766332 26 C 9.090059 9.062550 2.502876 10.450981 10.430043 27 C 8.091673 7.500142 2.474412 9.379051 8.864396 28 C 10.282287 10.051875 3.768529 11.633150 11.429289 29 C 9.407519 8.662816 3.750553 10.676343 10.014065 30 C 10.429312 9.877566 4.258804 11.740251 11.245361 31 C 11.772177 11.092183 5.685482 13.067066 12.447807 32 H 2.762473 3.830722 4.305397 3.980664 4.796933 33 H 4.117803 4.453465 3.630832 5.440120 5.704021 34 H 2.948164 4.200789 4.650980 4.234489 5.202747 35 H 4.557944 3.782484 4.044923 5.573203 4.940660 36 H 3.381499 2.936557 5.318360 4.156449 3.786633 37 H 4.560228 4.568665 4.300827 5.513724 5.517136 38 H 3.949351 2.842646 4.895410 4.994827 4.151204 39 H 3.343285 1.079623 6.517491 3.859897 2.142479 40 H 2.146512 3.859150 8.637880 1.078885 3.402913 41 H 3.828901 2.159415 8.837436 3.391493 1.079592 42 H 3.353156 4.695449 7.065696 4.017395 5.210525 43 H 7.544003 8.250231 2.210283 8.889635 9.512391 44 H 5.393259 4.648681 8.085238 5.858483 5.160901 45 H 9.206311 9.448676 2.733147 10.574210 10.794300 46 H 7.338044 6.552493 2.660212 8.576804 7.901094 47 H 11.206745 11.074431 4.640932 12.568349 12.452171 48 H 9.750072 8.750519 4.615134 10.960476 10.063517 21 22 23 24 25 21 C 0.000000 22 C 6.794278 0.000000 23 C 4.761461 8.800989 0.000000 24 C 7.896142 2.531850 9.738077 0.000000 25 C 2.087129 7.657131 5.202362 8.122356 0.000000 26 C 8.911971 3.017934 11.033314 1.399095 9.211159 27 C 8.140952 3.764920 9.692039 1.398718 8.031370 28 C 9.995208 4.397659 12.129702 2.417546 10.091939 29 C 9.311909 4.943821 10.918207 2.418290 9.023417 30 C 10.180720 5.202236 12.081999 2.792498 10.010051 31 C 11.435952 6.605466 13.346904 4.219195 11.123314 32 H 4.767367 4.221347 4.829369 5.677517 5.908337 33 H 3.238351 3.780917 6.088336 4.661763 3.880025 34 H 2.642349 4.406172 5.187508 5.937257 4.126707 35 H 6.316054 4.846365 5.701797 4.825981 6.494118 36 H 5.972501 5.788610 4.296813 6.344111 6.424783 37 H 6.863837 4.692767 5.909639 5.329528 7.510076 38 H 3.744433 5.590381 5.040450 5.599356 3.221510 39 H 4.668139 7.182940 3.363000 7.318877 4.213469 40 H 4.589903 8.502843 2.156405 9.959568 5.817650 41 H 5.635236 9.353977 2.137014 9.740761 5.274192 42 H 1.077115 6.822243 4.895862 8.238224 3.143541 43 H 7.510240 1.076282 9.768343 2.937915 8.440967 44 H 3.128000 8.504364 5.727428 8.732379 1.077060 45 H 9.000684 2.719390 11.276753 2.156605 9.518115 46 H 7.564458 4.027198 8.791911 2.139454 7.352899 47 H 10.826298 5.055560 13.115506 3.397028 10.980757 48 H 9.685541 5.882183 11.069378 3.398071 9.184642 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446723 1.426698 32 H 6.798964 6.118208 8.060074 7.492605 8.367421 33 H 5.702792 5.015461 6.812496 6.246669 7.051462 34 H 6.926072 6.455713 8.163684 7.767709 8.539640 35 H 6.178048 4.575523 7.103525 5.757184 6.927197 36 H 7.653890 6.268795 8.694736 7.498274 8.630461 37 H 6.517034 5.459050 7.590420 6.699652 7.673582 38 H 6.893147 5.304397 7.759135 6.382733 7.540163 39 H 8.694835 6.926238 9.576355 7.996884 9.269817 40 H 11.122569 10.212832 12.353128 11.537421 12.547653 41 H 11.112827 9.388633 12.037288 10.458579 11.743552 42 H 9.189078 8.637076 10.351204 9.863124 10.662387 43 H 2.908366 4.307738 4.241355 5.305494 5.281465 44 H 9.823989 8.501932 10.603432 9.386294 10.405847 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764149 0.000000 33 H 8.369707 3.318828 0.000000 34 H 9.909616 2.561368 1.772647 0.000000 35 H 8.162647 3.051402 4.245827 4.686476 0.000000 36 H 9.899638 2.502527 4.719785 4.512967 1.770743 37 H 8.970915 2.478216 4.894751 4.821677 1.768294 38 H 8.712989 4.021778 2.544817 3.482210 3.454299 39 H 10.416301 4.278366 4.487962 4.651816 3.448704 40 H 13.900908 4.516139 6.118425 4.701626 6.456254 41 H 12.881509 5.765932 6.551650 6.204200 5.486995 42 H 11.963603 4.685922 3.630382 2.540570 6.708084 43 H 6.614389 5.154721 4.596220 5.166071 5.904497 44 H 11.431844 6.842611 4.767204 5.174685 7.102910 45 H 4.570296 6.834555 5.859118 6.894149 6.664345 46 H 4.584629 5.546044 4.577555 5.998558 3.685742 47 H 2.667700 8.937592 7.673714 8.976650 8.131008 48 H 2.667346 8.015179 6.766083 8.330126 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935261 4.792653 0.000000 39 H 3.061469 4.608891 2.381232 0.000000 40 H 4.977992 6.181920 5.966545 4.938703 0.000000 41 H 4.436519 6.201558 4.705968 2.493339 4.286114 42 H 6.206995 6.988956 4.556935 5.337577 4.233718 43 H 6.830313 5.665799 6.565465 8.234403 9.341060 44 H 7.102096 8.264602 3.738404 4.569295 6.585284 45 H 7.989413 6.769467 7.382040 9.192560 11.158750 46 H 5.410851 4.803422 4.449032 5.924465 9.460439 47 H 9.689984 8.521365 8.766916 10.624889 13.251699 48 H 7.718200 7.075921 6.508080 7.981034 11.877249 41 42 43 44 45 41 H 0.000000 42 H 6.127857 0.000000 43 H 10.392854 7.468737 0.000000 44 H 5.468511 4.156262 9.291878 0.000000 45 H 11.550448 9.158503 2.244475 10.208062 0.000000 46 H 8.378241 8.119790 4.776446 7.796093 4.282053 47 H 13.082088 11.137464 4.688970 11.499838 2.448324 48 H 10.402025 10.321799 6.323701 9.439481 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198604624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800441413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1330 229. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000491 -0.000003294 -0.000001935 2 9 0.000000405 -0.000003359 -0.000000870 3 9 0.000000132 0.000000000 -0.000000530 4 8 -0.000000183 0.000001343 0.000000619 5 7 -0.000000678 -0.000001926 0.000003209 6 7 0.000000061 0.000000002 -0.000001189 7 7 -0.000000578 -0.000000001 0.000003769 8 7 -0.000000745 -0.000002415 0.000005107 9 7 -0.000000360 0.000004818 0.000000337 10 6 0.000000054 -0.000000255 -0.000000010 11 6 0.000000537 -0.000000728 -0.000001721 12 6 -0.000000082 -0.000001917 0.000001307 13 6 0.000000028 -0.000000208 -0.000000072 14 6 0.000000604 0.000001049 -0.000003105 15 6 0.000000708 -0.000000863 -0.000001950 16 6 0.000000201 -0.000001729 -0.000000518 17 6 -0.000000129 0.000001401 0.000000103 18 6 0.000000161 -0.000000655 -0.000001722 19 6 0.000000344 -0.000001710 -0.000000641 20 6 -0.000000100 0.000001507 -0.000000010 21 6 -0.000000810 -0.000002606 0.000003587 22 6 0.000000569 -0.000002442 -0.000001539 23 6 0.000000029 -0.000000080 -0.000000404 24 6 0.000000198 0.000000506 -0.000001011 25 6 -0.000001410 -0.000000470 0.000005275 26 6 0.000000325 -0.000000186 -0.000000967 27 6 0.000000051 0.000002412 -0.000000743 28 6 0.000000183 0.000000950 -0.000000881 29 6 -0.000000054 0.000003473 -0.000000089 30 6 -0.000000118 0.000002751 -0.000000374 31 6 -0.000000602 0.000003842 0.000000269 32 1 0.000000624 -0.000001818 -0.000002400 33 1 -0.000000232 -0.000001613 0.000001673 34 1 0.000000029 -0.000003136 0.000000752 35 1 0.000000398 0.000002180 -0.000002572 36 1 0.000000610 0.000001330 -0.000003187 37 1 0.000000896 0.000000740 -0.000004429 38 1 -0.000000567 0.000001426 0.000001909 39 1 -0.000000261 0.000002629 0.000000472 40 1 0.000000410 -0.000002932 -0.000001017 41 1 -0.000000241 0.000002761 0.000000224 42 1 -0.000000336 -0.000004195 0.000002986 43 1 0.000000697 -0.000003423 -0.000001569 44 1 -0.000001335 0.000000376 0.000006236 45 1 0.000000384 -0.000001634 -0.000001294 46 1 -0.000000053 0.000002886 -0.000000505 47 1 0.000000110 0.000000338 -0.000000706 48 1 -0.000000367 0.000004875 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000062 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -2.73D-12 DEPred=-7.63D-12 R= 3.57D-01 Trust test= 3.57D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00099 0.00255 0.00336 0.00378 0.00628 Eigenvalues --- 0.00838 0.01005 0.01302 0.01465 0.01612 Eigenvalues --- 0.01775 0.01872 0.01950 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02209 0.02231 0.02235 Eigenvalues --- 0.02239 0.02244 0.02256 0.02285 0.02289 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02544 0.02619 0.02770 0.03301 0.04046 Eigenvalues --- 0.04933 0.04997 0.05223 0.05525 0.05670 Eigenvalues --- 0.05688 0.05759 0.06009 0.06529 0.06589 Eigenvalues --- 0.07626 0.08329 0.08672 0.09357 0.12621 Eigenvalues --- 0.14804 0.15349 0.15576 0.15982 0.15994 Eigenvalues --- 0.15998 0.16003 0.16004 0.16008 0.16012 Eigenvalues --- 0.16027 0.16059 0.16093 0.16570 0.17369 Eigenvalues --- 0.18186 0.19992 0.20451 0.21905 0.22145 Eigenvalues --- 0.22770 0.22859 0.23087 0.24042 0.24115 Eigenvalues --- 0.24339 0.24606 0.24764 0.24969 0.25079 Eigenvalues --- 0.25282 0.25903 0.27096 0.27221 0.27840 Eigenvalues --- 0.28606 0.29507 0.29914 0.30578 0.32095 Eigenvalues --- 0.33292 0.33637 0.34415 0.34914 0.35006 Eigenvalues --- 0.35037 0.35055 0.35349 0.35539 0.35885 Eigenvalues --- 0.35935 0.35951 0.35983 0.36025 0.36070 Eigenvalues --- 0.36150 0.36352 0.36517 0.36569 0.37024 Eigenvalues --- 0.37752 0.41696 0.42765 0.42999 0.43161 Eigenvalues --- 0.43673 0.45013 0.45468 0.46425 0.46992 Eigenvalues --- 0.47176 0.47445 0.48018 0.48268 0.48442 Eigenvalues --- 0.48700 0.49934 0.50235 0.51725 0.52657 Eigenvalues --- 0.53537 0.53793 0.56074 0.57464 0.61686 Eigenvalues --- 0.65797 0.66771 1.28677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.20993987D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35390 0.64610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 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0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.153878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564576 2.599838 2 9 0 -3.557517 -0.954947 1.730064 3 9 0 -6.923287 -0.957151 -1.512488 4 8 0 -0.782782 0.322821 -1.210390 5 7 0 -2.190293 1.985951 0.815395 6 7 0 1.565138 -1.041412 0.233793 7 7 0 -1.982442 2.729205 -0.292494 8 7 0 -3.806062 3.454706 0.810820 9 7 0 8.666789 0.761392 -1.745541 10 6 0 -1.503946 -0.181648 -0.113388 11 6 0 -0.863048 -1.543074 0.272754 12 6 0 -1.380789 0.813991 1.059555 13 6 0 -2.968590 -0.394122 -0.487054 14 6 0 -0.774479 -2.470806 -0.935633 15 6 0 0.493386 -1.361071 0.887093 16 6 0 -3.929600 -0.772983 0.443078 17 6 0 -3.407213 -0.213523 -1.795957 18 6 0 2.658286 -0.932651 1.062052 19 6 0 -5.260555 -0.968886 0.133995 20 6 0 -4.733970 -0.399608 -2.159404 21 6 0 -3.286081 2.421705 1.449388 22 6 0 2.398951 -1.179862 2.382895 23 6 0 -5.637173 -0.774494 -1.182753 24 6 0 3.955666 -0.572924 0.480652 25 6 0 -2.976455 3.597022 -0.247335 26 6 0 5.120962 -0.529061 1.253716 27 6 0 4.036764 -0.265022 -0.881344 28 6 0 6.332987 -0.185554 0.687571 29 6 0 5.244095 0.079107 -1.459176 30 6 0 6.400915 0.121026 -0.675736 31 6 0 7.650900 0.474471 -1.265720 32 1 0 -1.516430 -1.984729 1.025782 33 1 0 -0.338433 1.115710 1.144975 34 1 0 -1.705050 0.377089 1.998834 35 1 0 -0.101384 -2.047778 -1.676943 36 1 0 -1.756117 -2.607132 -1.386231 37 1 0 -0.393863 -3.444497 -0.632675 38 1 0 -1.026624 1.258982 -1.300831 39 1 0 -2.679440 0.074212 -2.539692 40 1 0 -5.971772 -1.258431 0.891839 41 1 0 -5.066960 -0.258633 -3.176637 42 1 0 -3.653540 1.968100 2.354592 43 1 0 3.073657 -1.158567 3.221167 44 1 0 -3.098440 4.356333 -1.001405 45 1 0 5.086130 -0.769560 2.306667 46 1 0 3.136930 -0.299036 -1.476877 47 1 0 7.227885 -0.155334 1.291823 48 1 0 5.297862 0.316069 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518762 4.240061 6.279761 0.000000 5 N 4.941256 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337406 8.666600 3.075634 4.858647 7 N 5.852349 4.488272 6.284071 2.841197 1.350202 8 N 7.008623 4.511299 5.880420 4.799397 2.183568 9 N 9.328523 12.824169 15.686241 9.474868 11.222040 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141144 6.358597 2.807119 4.993327 15 C 1.743285 4.157566 7.805651 2.977169 4.290668 16 C 5.210123 1.351995 3.580547 3.719839 3.282609 17 C 6.196999 3.606262 3.605012 2.741933 3.624602 18 C 2.533484 6.251636 9.921462 4.310586 5.664609 19 C 6.520853 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127277 4.583733 21 C 5.785910 3.399152 5.780887 4.212629 1.338873 22 C 1.710329 5.996356 10.105826 5.029232 5.791424 23 C 7.462251 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625936 11.066700 5.110271 6.665786 25 C 6.972077 4.996815 6.157807 4.057100 2.083985 26 C 4.692451 8.701970 12.365236 6.453814 7.744150 27 C 4.963107 8.060307 11.000004 4.866400 6.835352 28 C 6.063483 9.975010 13.459733 7.382064 8.796481 29 C 6.277297 9.418540 12.211546 6.036931 8.004989 30 C 6.748448 10.301260 13.393915 7.206391 8.916853 31 C 8.171240 11.689593 14.646411 8.435227 10.171760 32 H 2.788482 2.392175 6.060761 3.295981 4.032946 33 H 3.236962 3.872009 7.397240 2.524651 2.072518 34 H 3.184653 2.297432 6.429586 3.339557 2.055341 35 H 4.386738 4.974619 6.910489 2.510322 5.181337 36 H 4.820728 3.960563 5.425682 3.092399 5.111954 37 H 3.909472 4.667880 7.042324 3.831148 5.900324 38 H 5.131485 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938872 2.573587 2.603255 5.817675 4.983115 41 H 8.298856 5.180636 2.589067 4.749569 5.408298 42 H 5.648138 2.990562 5.848303 4.863876 2.123803 43 H 2.442527 6.799803 11.062863 6.058493 6.586722 44 H 7.925320 5.990106 6.566870 4.655659 3.121571 45 H 4.421453 8.664842 12.603461 6.928717 7.922315 46 H 4.892313 7.451867 10.081783 3.977671 6.233377 47 H 6.760437 10.823878 14.448624 8.405979 9.670272 48 H 7.097881 9.900863 12.327866 6.218366 8.362508 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028358 2.251498 0.000000 9 N 7.589553 10.926563 13.013875 0.000000 10 C 3.206088 2.955352 4.401928 10.343940 0.000000 11 C 2.479772 4.452519 5.824831 10.010088 1.553492 12 C 3.578112 2.420345 3.594050 10.431929 1.543457 13 C 4.636086 3.281084 4.147206 11.760146 1.526418 14 C 2.980693 5.377074 6.881300 10.012023 2.539380 15 C 1.295235 4.924583 6.456220 8.845345 2.526131 16 C 5.505270 4.074041 4.245450 12.876854 2.557954 17 C 5.434111 3.598614 4.517772 12.113403 2.540567 18 C 1.375796 6.064680 7.816637 6.845032 4.389743 19 C 6.826807 4.960221 4.705508 14.159711 3.846174 20 C 6.768904 4.565712 4.953684 13.457323 3.829719 21 C 6.083188 2.197313 1.321075 12.483402 3.520757 22 C 2.309340 6.452528 7.902710 7.752306 4.739247 23 C 7.345143 5.140576 5.021298 14.397188 4.310287 24 C 2.448478 6.838344 8.750728 5.378756 5.505756 25 C 6.509425 1.320305 1.352107 12.076860 4.057656 26 C 3.734519 7.966518 9.785617 4.820135 6.773409 27 C 2.820504 6.748554 8.843625 4.820529 5.594298 28 C 4.865264 8.865817 10.773439 3.501910 7.877758 29 C 4.201956 7.785050 9.922343 3.501764 6.885869 30 C 5.056011 8.788069 10.840002 2.586259 7.930616 31 C 6.448484 9.941443 12.018977 1.159561 9.250382 32 H 3.318608 4.916930 5.905597 10.905016 2.132830 33 H 3.017782 2.715226 4.196071 9.464389 2.150590 34 H 3.977643 3.295388 3.911183 11.033725 2.194109 35 H 2.727816 5.317391 7.084555 9.207443 2.809684 36 H 4.013314 5.451970 6.765736 10.959609 2.750762 37 H 3.219203 6.383878 7.831077 10.051039 3.485416 38 H 3.790002 2.022841 4.123778 9.716359 1.926985 39 H 5.191654 3.547491 4.891109 11.394727 2.708173 40 H 7.568694 5.763561 5.187535 15.010760 4.704404 41 H 7.498567 5.172979 5.592724 13.845734 4.699414 42 H 6.386670 3.221632 2.148601 13.040619 3.915750 43 H 3.348696 7.281808 8.626853 7.722536 5.747006 44 H 7.239498 2.096557 2.144254 12.324689 4.891243 45 H 4.094887 8.304319 9.957563 5.620082 7.044956 46 H 2.438861 6.064733 8.217620 5.637023 4.838452 47 H 5.828488 9.780632 11.619455 3.483735 8.844217 48 H 4.828515 7.984460 10.186885 3.483564 7.229450 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054171 0.000000 15 C 1.500150 2.876312 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839041 4.483950 17 C 3.538369 3.649127 1.392204 3.573063 4.871376 18 C 3.659973 4.400556 5.861013 4.259172 2.213808 19 C 4.437005 4.368970 2.443186 4.850231 5.816254 20 C 4.712425 4.803992 2.431738 4.633039 6.126240 21 C 4.793229 2.523263 3.432127 5.994426 5.376798 22 C 3.901955 4.473602 6.137140 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.156000 6.497084 24 C 4.919798 5.544043 6.993836 5.289810 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641856 8.275828 6.581781 4.716048 27 C 5.193603 5.855018 7.017628 5.293060 4.109041 28 C 7.334702 7.787156 9.377770 7.640238 5.960083 29 C 6.551965 7.125527 8.283547 6.557392 5.490749 30 C 7.512257 8.002896 9.385552 7.633571 6.287920 31 C 8.883957 9.332394 10.683367 8.931440 7.696351 32 H 1.090422 2.802209 2.632009 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169192 2.625428 34 H 2.715759 1.085484 2.893258 4.193753 3.015011 35 H 2.153178 4.161131 3.517283 1.086992 2.720220 36 H 2.163798 4.222182 2.678810 1.088685 3.432336 37 H 2.157624 4.687470 3.994397 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736592 39 H 3.718164 3.897222 2.125150 3.560758 4.885664 40 H 5.153965 5.039860 3.415769 5.641043 6.465975 41 H 5.587573 5.716966 3.413997 5.323646 6.974721 42 H 4.944618 2.859107 3.758219 6.230446 5.516696 43 H 4.933420 5.329694 7.130500 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334654 6.773770 8.533718 6.910390 4.843384 46 H 4.539677 5.299255 6.185965 4.506513 3.701972 47 H 8.272092 8.666187 10.353237 8.623271 6.853545 48 H 7.011937 7.589944 8.540398 6.864726 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618827 6.743563 0.000000 19 C 1.380345 2.780317 7.973120 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410691 4.182268 6.836464 4.138226 4.804121 22 C 6.631666 7.218598 1.368574 7.985618 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887893 7.715187 1.466500 9.231234 9.083486 25 C 4.525715 4.135702 7.347294 5.119574 4.766332 26 C 9.090066 9.062552 2.502876 10.450986 10.430044 27 C 8.091666 7.500131 2.474412 9.379044 8.864385 28 C 10.282292 10.051875 3.768529 11.633154 11.429288 29 C 9.407513 8.662805 3.750553 10.676336 10.014053 30 C 10.429311 9.877560 4.258803 11.740249 11.245354 31 C 11.772175 11.092176 5.685482 13.067064 12.447799 32 H 2.762474 3.830724 4.305397 3.980664 4.796935 33 H 4.117803 4.453466 3.630838 5.440120 5.704021 34 H 2.948163 4.200789 4.650987 4.234488 5.202746 35 H 4.557941 3.782481 4.044921 5.573199 4.940656 36 H 3.381494 2.936556 5.318358 4.156444 3.786631 37 H 4.560226 4.568665 4.300824 5.513721 5.517135 38 H 3.949350 2.842644 4.895409 4.994826 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637883 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353153 4.695446 7.065704 4.017392 5.210521 43 H 7.544008 8.250232 2.210283 8.889640 9.512392 44 H 5.393259 4.648681 8.085240 5.858484 5.160901 45 H 9.206322 9.448682 2.733147 10.574220 10.794305 46 H 7.338031 6.552476 2.660212 8.576792 7.901078 47 H 11.206754 11.074434 4.640932 12.568356 12.452173 48 H 9.750062 8.750503 4.615134 10.960464 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761459 8.800992 0.000000 24 C 7.896148 2.531850 9.738075 0.000000 25 C 2.087129 7.657135 5.202363 8.122359 0.000000 26 C 8.911996 3.017935 11.033317 1.399095 9.211182 27 C 8.140938 3.764919 9.692031 1.398718 8.031350 28 C 9.995231 4.397660 12.129703 2.417545 10.091959 29 C 9.311896 4.943820 10.918197 2.418290 9.023399 30 C 10.180726 5.202235 12.081994 2.792497 10.010052 31 C 11.435956 6.605466 13.346898 4.219195 11.123314 32 H 4.767366 4.221348 4.829370 5.677517 5.908337 33 H 3.238352 3.780921 6.088336 4.661770 3.880025 34 H 2.642349 4.406180 5.187508 5.937264 4.126707 35 H 6.316053 4.846363 5.701792 4.825978 6.494118 36 H 5.972498 5.788609 4.296809 6.344109 6.424783 37 H 6.863835 4.692765 5.909636 5.329524 7.510076 38 H 3.744433 5.590381 5.040449 5.599355 3.221509 39 H 4.668137 7.182939 3.363000 7.318872 4.213467 40 H 4.589902 8.502848 2.156405 9.959569 5.817650 41 H 5.635234 9.353977 2.137014 9.740756 5.274192 42 H 1.077115 6.822252 4.895859 8.238233 3.143541 43 H 7.510248 1.076282 9.768346 2.937915 8.440971 44 H 3.128000 8.504367 5.727429 8.732381 1.077059 45 H 9.000724 2.719392 11.276760 2.156605 9.518153 46 H 7.564426 4.027196 8.791898 2.139454 7.352858 47 H 10.826331 5.055561 13.115510 3.397028 10.980790 48 H 9.685516 5.882181 11.069364 3.398071 9.184607 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060073 7.492605 8.367420 33 H 5.702814 5.015450 6.812514 6.246660 7.051468 34 H 6.926091 6.455707 8.163701 7.767705 8.539646 35 H 6.178038 4.575529 7.103516 5.757188 6.927194 36 H 7.653882 6.268800 8.694728 7.498277 8.630458 37 H 6.517018 5.459061 7.590406 6.699661 7.673579 38 H 6.893157 5.304381 7.759143 6.382718 7.540161 39 H 8.694834 6.926225 9.576354 7.996871 9.269809 40 H 11.122575 10.212826 12.353133 11.537415 12.547652 41 H 11.112826 9.388621 12.037286 10.458566 11.743543 42 H 9.189104 8.637065 10.351228 9.863115 10.662394 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824012 8.501910 10.603452 9.386272 10.405846 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369712 3.318826 0.000000 34 H 9.909621 2.561366 1.772647 0.000000 35 H 8.162644 3.051402 4.245830 4.686476 0.000000 36 H 9.899634 2.502527 4.719786 4.512965 1.770743 37 H 8.970912 2.478216 4.894752 4.821677 1.768294 38 H 8.712986 4.021778 2.544819 3.482210 3.454300 39 H 10.416292 4.278368 4.487962 4.651816 3.448702 40 H 13.900907 4.516140 6.118425 4.701626 6.456250 41 H 12.881499 5.765934 6.551651 6.204200 5.486991 42 H 11.963610 4.685919 3.630383 2.540570 6.708082 43 H 6.614388 5.154722 4.596223 5.166079 5.904496 44 H 11.431843 6.842610 4.767204 5.174684 7.102910 45 H 4.570296 6.834553 5.859151 6.894178 6.664330 46 H 4.584629 5.546046 4.577528 5.998540 3.685757 47 H 2.667700 8.937590 7.673740 8.976673 8.130996 48 H 2.667345 8.015180 6.766065 8.330114 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935263 4.792654 0.000000 39 H 3.061471 4.608892 2.381230 0.000000 40 H 4.977986 6.181917 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206990 6.988953 4.556934 5.337574 4.233716 43 H 6.830313 5.665798 6.565464 8.234401 9.341067 44 H 7.102096 8.264602 3.738403 4.569294 6.585285 45 H 7.989400 6.769442 7.382059 9.192564 11.158761 46 H 5.410863 4.803447 4.449000 5.924446 9.460429 47 H 9.689973 8.521345 8.766930 10.624890 13.251708 48 H 7.718208 7.075938 6.508055 7.981016 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392855 7.468747 0.000000 44 H 5.468512 4.156261 9.291880 0.000000 45 H 11.550451 9.158544 2.244479 10.208100 0.000000 46 H 8.378224 8.119763 4.776444 7.796049 4.282053 47 H 13.082088 11.137498 4.688972 11.499871 2.448325 48 H 10.402007 10.321778 6.323699 9.439442 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198388102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800224878 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000645 -0.000003248 -0.000002007 2 9 0.000000402 -0.000003352 -0.000000829 3 9 0.000000109 0.000000001 -0.000000535 4 8 -0.000000229 0.000001385 0.000000631 5 7 -0.000000564 -0.000001722 0.000003021 6 7 0.000000226 0.000000128 -0.000001374 7 7 -0.000000835 -0.000000162 0.000003898 8 7 -0.000000935 -0.000002228 0.000005108 9 7 -0.000000322 0.000004856 0.000000340 10 6 0.000000003 -0.000000286 0.000000021 11 6 0.000000469 -0.000000648 -0.000001828 12 6 -0.000000145 -0.000001855 0.000001332 13 6 0.000000050 -0.000000217 -0.000000127 14 6 0.000000603 0.000001031 -0.000003089 15 6 0.000000482 -0.000001033 -0.000001766 16 6 0.000000247 -0.000001728 -0.000000542 17 6 -0.000000128 0.000001405 0.000000146 18 6 0.000000330 -0.000000653 -0.000001372 19 6 0.000000248 -0.000001716 -0.000000699 20 6 -0.000000100 0.000001505 0.000000016 21 6 -0.000000646 -0.000002872 0.000003625 22 6 0.000000508 -0.000002488 -0.000001629 23 6 0.000000099 -0.000000067 -0.000000379 24 6 0.000000169 0.000000500 -0.000001000 25 6 -0.000001086 -0.000000534 0.000005185 26 6 0.000000311 -0.000000165 -0.000001013 27 6 0.000000021 0.000002350 -0.000000648 28 6 0.000000120 0.000000981 -0.000000896 29 6 0.000000017 0.000003455 -0.000000118 30 6 -0.000000020 0.000002783 -0.000000345 31 6 -0.000000678 0.000003781 0.000000263 32 1 0.000000644 -0.000001815 -0.000002383 33 1 -0.000000240 -0.000001628 0.000001650 34 1 0.000000037 -0.000003160 0.000000788 35 1 0.000000412 0.000002196 -0.000002585 36 1 0.000000600 0.000001331 -0.000003189 37 1 0.000000911 0.000000725 -0.000004425 38 1 -0.000000512 0.000001431 0.000001904 39 1 -0.000000274 0.000002607 0.000000468 40 1 0.000000419 -0.000002928 -0.000001013 41 1 -0.000000237 0.000002760 0.000000241 42 1 -0.000000383 -0.000004198 0.000003064 43 1 0.000000609 -0.000003410 -0.000001667 44 1 -0.000001380 0.000000426 0.000006222 45 1 0.000000386 -0.000001591 -0.000001320 46 1 -0.000000088 0.000002847 -0.000000548 47 1 0.000000089 0.000000382 -0.000000712 48 1 -0.000000364 0.000004840 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000042 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= 3.50D-11 DEPred=-1.15D-11 R=-3.03D+00 Trust test=-3.03D+00 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00241 0.00354 0.00382 0.00629 Eigenvalues --- 0.00837 0.01004 0.01313 0.01447 0.01612 Eigenvalues --- 0.01756 0.01872 0.01956 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02209 0.02229 0.02235 Eigenvalues --- 0.02241 0.02245 0.02257 0.02284 0.02286 Eigenvalues --- 0.02305 0.02316 0.02322 0.02336 0.02511 Eigenvalues --- 0.02545 0.02613 0.02771 0.03303 0.04051 Eigenvalues --- 0.04949 0.05021 0.05221 0.05516 0.05663 Eigenvalues --- 0.05673 0.05755 0.06002 0.06503 0.06602 Eigenvalues --- 0.07630 0.08335 0.08676 0.09376 0.12584 Eigenvalues --- 0.14778 0.15360 0.15582 0.15974 0.15989 Eigenvalues --- 0.15998 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16027 0.16059 0.16093 0.16506 0.17373 Eigenvalues --- 0.18200 0.20089 0.20524 0.21946 0.22167 Eigenvalues --- 0.22779 0.22885 0.23084 0.24039 0.24088 Eigenvalues --- 0.24329 0.24647 0.24764 0.24973 0.25081 Eigenvalues --- 0.25283 0.25906 0.27088 0.27151 0.27863 Eigenvalues --- 0.28605 0.29499 0.29951 0.30761 0.32164 Eigenvalues --- 0.33302 0.33642 0.34435 0.34924 0.35007 Eigenvalues --- 0.35049 0.35062 0.35357 0.35547 0.35875 Eigenvalues --- 0.35937 0.35952 0.35989 0.36026 0.36068 Eigenvalues --- 0.36148 0.36348 0.36507 0.36565 0.37015 Eigenvalues --- 0.37800 0.41755 0.42824 0.43036 0.43204 Eigenvalues --- 0.43694 0.45020 0.45532 0.46430 0.46907 Eigenvalues --- 0.47136 0.47450 0.47954 0.48253 0.48434 Eigenvalues --- 0.48692 0.49895 0.50169 0.51680 0.52596 Eigenvalues --- 0.53536 0.53788 0.56093 0.57467 0.61747 Eigenvalues --- 0.65779 0.66971 1.28674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.97315240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39447 0.60553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 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0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 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0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.098279D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564550 2.599842 2 9 0 -3.557522 -0.954965 1.730057 3 9 0 -6.923279 -0.957161 -1.512509 4 8 0 -0.782781 0.322839 -1.210376 5 7 0 -2.190310 1.985950 0.815409 6 7 0 1.565142 -1.041407 0.233792 7 7 0 -1.982454 2.729214 -0.292472 8 7 0 -3.806089 3.454694 0.810830 9 7 0 8.666802 0.761349 -1.745556 10 6 0 -1.503948 -0.181640 -0.113381 11 6 0 -0.863044 -1.543066 0.272757 12 6 0 -1.380801 0.813993 1.059568 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774473 -2.470793 -0.935633 15 6 0 0.493390 -1.361059 0.887095 16 6 0 -3.929600 -0.772993 0.443071 17 6 0 -3.407208 -0.213510 -1.795957 18 6 0 2.658291 -0.932640 1.062051 19 6 0 -5.260553 -0.968901 0.133981 20 6 0 -4.733962 -0.399599 -2.159411 21 6 0 -3.286108 2.421693 1.449396 22 6 0 2.398954 -1.179840 2.382896 23 6 0 -5.637167 -0.774499 -1.182767 24 6 0 3.955672 -0.572924 0.480648 25 6 0 -2.976474 3.597023 -0.247316 26 6 0 5.120964 -0.529042 1.253715 27 6 0 4.036774 -0.265050 -0.881354 28 6 0 6.332991 -0.185546 0.687568 29 6 0 5.244107 0.079068 -1.459189 30 6 0 6.400924 0.121004 -0.675746 31 6 0 7.650911 0.474438 -1.265732 32 1 0 -1.516424 -1.984726 1.025784 33 1 0 -0.338448 1.115717 1.144996 34 1 0 -1.705065 0.377085 1.998844 35 1 0 -0.101383 -2.047759 -1.676944 36 1 0 -1.756111 -2.607122 -1.386230 37 1 0 -0.393852 -3.444482 -0.632679 38 1 0 -1.026626 1.258999 -1.300812 39 1 0 -2.679434 0.074235 -2.539686 40 1 0 -5.971772 -1.258456 0.891819 41 1 0 -5.066950 -0.258617 -3.176644 42 1 0 -3.653572 1.968079 2.354593 43 1 0 3.073660 -1.158541 3.221168 44 1 0 -3.098456 4.356339 -1.001382 45 1 0 5.086129 -0.769517 2.306672 46 1 0 3.136943 -0.299078 -1.476890 47 1 0 7.227887 -0.155311 1.291823 48 1 0 5.297877 0.316007 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518751 4.240061 6.279760 0.000000 5 N 4.941244 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858662 7 N 5.852334 4.488278 6.284074 2.841198 1.350203 8 N 7.008614 4.511304 5.880411 4.799394 2.183568 9 N 9.328523 12.824185 15.686242 9.474879 11.222080 10 C 3.786705 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543430 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411426 2.822563 14 C 3.954065 4.141135 6.358590 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251645 9.921463 4.310583 5.664622 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583729 21 C 5.785902 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996364 10.105829 5.029223 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625947 11.066701 5.110273 6.665808 25 C 6.972064 4.996821 6.157806 4.057099 2.083985 26 C 4.692451 8.701979 12.365236 6.453809 7.744161 27 C 4.963108 8.060322 11.000006 4.866414 6.835393 28 C 6.063483 9.975021 13.459733 7.382064 8.796500 29 C 6.277298 9.418556 12.211547 6.036946 8.005034 30 C 6.748449 10.301274 13.393916 7.206399 8.916887 31 C 8.171240 11.689607 14.646412 8.435236 10.171797 32 H 2.788484 2.392172 6.060767 3.295982 4.032945 33 H 3.236945 3.872011 7.397240 2.524652 2.072518 34 H 3.184647 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974611 6.910478 2.510323 5.181337 36 H 4.820733 3.960549 5.425674 3.092405 5.111953 37 H 3.909482 4.667872 7.042321 3.831150 5.900324 38 H 5.131470 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938877 2.573587 2.603256 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749568 5.408292 42 H 5.648135 2.990562 5.848289 4.863873 2.123803 43 H 2.442527 6.799811 11.062868 6.058482 6.586720 44 H 7.925306 5.990114 6.566871 4.655659 3.121571 45 H 4.421452 8.664848 12.603461 6.928707 7.922313 46 H 4.892314 7.451884 10.081786 3.977694 6.233428 47 H 6.760436 10.823888 14.448623 8.405976 9.670285 48 H 7.097882 9.900881 12.327868 6.218388 8.362564 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589553 10.926600 13.013924 0.000000 10 C 3.206094 2.955354 4.401926 10.343953 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578128 2.420345 3.594050 10.431961 1.543457 13 C 4.636088 3.281087 4.147201 11.760155 1.526418 14 C 2.980688 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245450 12.876864 2.557954 17 C 5.434111 3.598613 4.517762 12.113406 2.540567 18 C 1.375797 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960227 4.705506 14.159719 3.846174 20 C 6.768904 4.565712 4.953671 13.457323 3.829718 21 C 6.083205 2.197313 1.321075 12.483449 3.520754 22 C 2.309340 6.452522 7.902712 7.752306 4.739245 23 C 7.345144 5.140579 5.021290 14.397190 4.310287 24 C 2.448479 6.838360 8.750752 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076905 4.057656 26 C 3.734519 7.966523 9.785631 4.820135 6.773411 27 C 2.820505 6.748594 8.843670 4.820529 5.594313 28 C 4.865265 8.865830 10.773462 3.501910 7.877763 29 C 4.201956 7.785094 9.922393 3.501764 6.885885 30 C 5.056011 8.788099 10.840042 2.586259 7.930627 31 C 6.448484 9.941478 12.019022 1.159561 9.250394 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017803 2.715225 4.196072 9.464427 2.150590 34 H 3.977660 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809682 36 H 4.013310 5.451974 6.765730 10.959600 2.750763 37 H 3.219192 6.383880 7.831074 10.051018 3.485415 38 H 3.790006 2.022842 4.123776 9.716377 1.926985 39 H 5.191653 3.547487 4.891096 11.394728 2.708173 40 H 7.568697 5.763568 5.187536 15.010769 4.704403 41 H 7.498565 5.172977 5.592709 13.845731 4.699414 42 H 6.386688 3.221632 2.148601 13.040668 3.915747 43 H 3.348696 7.281799 8.626854 7.722536 5.747003 44 H 7.239508 2.096557 2.144253 12.324733 4.891244 45 H 4.094888 8.304309 9.957563 5.620081 7.044953 46 H 2.438862 6.064786 8.217674 5.637022 4.838473 47 H 5.828488 9.780637 11.619472 3.483735 8.844220 48 H 4.828515 7.984518 10.186948 3.483564 7.229470 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850223 5.816256 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473602 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919798 5.544063 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641867 8.275829 6.581780 4.716048 27 C 5.193603 5.855052 7.017638 5.293047 4.109041 28 C 7.334702 7.787173 9.377773 7.640235 5.960083 29 C 6.551965 7.125564 8.283557 6.557379 5.490749 30 C 7.512258 8.002924 9.385559 7.633563 6.287920 31 C 8.883957 9.332424 10.683375 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427934 2.676980 3.756100 3.736588 39 H 3.718167 3.897219 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641033 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516703 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773770 8.533716 6.910394 4.843385 46 H 4.539677 5.299298 6.185978 4.506494 3.701973 47 H 8.272093 8.666199 10.353238 8.623270 6.853545 48 H 7.011937 7.589988 8.540411 6.864709 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182257 6.836480 4.138222 4.804109 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525718 4.135696 7.347303 5.119577 4.766326 26 C 9.090070 9.062549 2.502876 10.450990 10.430042 27 C 8.091677 7.500135 2.474412 9.379051 8.864387 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407524 8.662810 3.750553 10.676344 10.014055 30 C 10.429320 9.877562 4.258804 11.740255 11.245354 31 C 11.772185 11.092178 5.685482 13.067070 12.447799 32 H 2.762475 3.830730 4.305397 3.980667 4.796941 33 H 4.117803 4.453464 3.630852 5.440120 5.704020 34 H 2.948163 4.200787 4.651004 4.234488 5.202744 35 H 4.557932 3.782475 4.044920 5.573188 4.940648 36 H 3.381483 2.936559 5.318356 4.156431 3.786630 37 H 4.560220 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353146 4.695433 7.065724 4.017382 5.210506 43 H 7.544013 8.250230 2.210283 8.889646 9.512392 44 H 5.393264 4.648677 8.085246 5.858489 5.160897 45 H 9.206324 9.448677 2.733147 10.574222 10.794301 46 H 7.338044 6.552484 2.660212 8.576801 7.901082 47 H 11.206758 11.074431 4.640932 12.568359 12.452170 48 H 9.750075 8.750511 4.615134 10.960474 10.063505 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761450 8.800994 0.000000 24 C 7.896174 2.531850 9.738077 0.000000 25 C 2.087129 7.657131 5.202362 8.122378 0.000000 26 C 8.912014 3.017934 11.033317 1.399095 9.211189 27 C 8.140982 3.764920 9.692034 1.398718 8.031392 28 C 9.995256 4.397659 12.129704 2.417545 10.091976 29 C 9.311945 4.943821 10.918201 2.418290 9.023447 30 C 10.180765 5.202235 12.081996 2.792497 10.010087 31 C 11.436000 6.605466 13.346900 4.219195 11.123354 32 H 4.767363 4.221349 4.829375 5.677517 5.908337 33 H 3.238353 3.780919 6.088335 4.661794 3.880025 34 H 2.642349 4.406187 5.187506 5.937287 4.126707 35 H 6.316049 4.846366 5.701781 4.825974 6.494116 36 H 5.972491 5.788610 4.296801 6.344104 6.424782 37 H 6.863832 4.692767 5.909633 5.329512 7.510076 38 H 3.744430 5.590370 5.040451 5.599360 3.221508 39 H 4.668125 7.182934 3.363000 7.318870 4.213458 40 H 4.589900 8.502855 2.156405 9.959576 5.817656 41 H 5.635220 9.353975 2.137014 9.740753 5.274183 42 H 1.077115 6.822263 4.895845 8.238262 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504360 5.727430 8.732398 1.077059 45 H 9.000728 2.719391 11.276759 2.156605 9.518145 46 H 7.564478 4.027197 8.791903 2.139454 7.352912 47 H 10.826350 5.055561 13.115510 3.397028 10.980798 48 H 9.685574 5.882182 11.069369 3.398071 9.184670 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702827 5.015494 6.812534 6.246706 7.051502 34 H 6.926107 6.455741 8.163721 7.767741 8.539676 35 H 6.178039 4.575517 7.103515 5.757175 6.927187 36 H 7.653881 6.268790 8.694726 7.498266 8.630451 37 H 6.517014 5.459036 7.590398 6.699635 7.673561 38 H 6.893154 5.304403 7.759145 6.382743 7.540175 39 H 8.694829 6.926228 9.576349 7.996874 9.269809 40 H 11.122581 10.212835 12.353139 11.537424 12.547660 41 H 11.112822 9.388620 12.037281 10.458565 11.743540 42 H 9.189126 8.637109 10.351257 9.863163 10.662435 43 H 2.908367 4.307738 4.241355 5.305493 5.281464 44 H 9.824016 8.501951 10.603465 9.386320 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318823 0.000000 34 H 9.909653 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970892 2.478217 4.894754 4.821677 1.768294 38 H 8.713002 4.021778 2.544818 3.482209 3.454301 39 H 10.416292 4.278374 4.487960 4.651813 3.448700 40 H 13.900915 4.516141 6.118426 4.701626 6.456238 41 H 12.881496 5.765941 6.551648 6.204197 5.486983 42 H 11.963656 4.685915 3.630385 2.540571 6.708076 43 H 6.614388 5.154723 4.596218 5.166085 5.904499 44 H 11.431882 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834553 5.859150 6.894184 6.664336 46 H 4.584628 5.546045 4.577584 5.998580 3.685738 47 H 2.667699 8.937590 7.673753 8.976689 8.130998 48 H 2.667345 8.015178 6.766120 8.330155 5.952857 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061481 4.608897 2.381228 0.000000 40 H 4.977971 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286115 42 H 6.206978 6.988948 4.556932 5.337561 4.233708 43 H 6.830315 5.665802 6.565451 8.234396 9.341075 44 H 7.102098 8.264602 3.738403 4.569286 6.585293 45 H 7.989404 6.769447 7.382045 9.192555 11.158765 46 H 5.410848 4.803413 4.449035 5.924453 9.460438 47 H 9.689972 8.521341 8.766927 10.624884 13.251714 48 H 7.718194 7.075905 6.508090 7.981023 11.877249 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392853 7.468759 0.000000 44 H 5.468505 4.156261 9.291870 0.000000 45 H 11.550445 9.158554 2.244477 10.208089 0.000000 46 H 8.378225 8.119813 4.776446 7.796103 4.282053 47 H 13.082082 11.137523 4.688971 11.499876 2.448325 48 H 10.402007 10.321834 6.323700 9.439507 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193679495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795516232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1279 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3330 2933. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003289 -0.000002060 2 9 0.000000382 -0.000003321 -0.000000845 3 9 0.000000143 0.000000002 -0.000000507 4 8 -0.000000196 0.000001360 0.000000654 5 7 -0.000000437 -0.000001806 0.000002962 6 7 0.000000347 0.000000158 -0.000001373 7 7 -0.000000839 -0.000000220 0.000003876 8 7 -0.000000963 -0.000002217 0.000004962 9 7 -0.000000357 0.000004846 0.000000338 10 6 0.000000051 -0.000000303 -0.000000022 11 6 0.000000422 -0.000000564 -0.000001832 12 6 -0.000000181 -0.000001785 0.000001342 13 6 0.000000017 -0.000000209 -0.000000120 14 6 0.000000615 0.000000973 -0.000003106 15 6 0.000000439 -0.000001056 -0.000001717 16 6 0.000000191 -0.000001789 -0.000000484 17 6 -0.000000150 0.000001395 0.000000124 18 6 0.000000284 -0.000000683 -0.000001396 19 6 0.000000326 -0.000001697 -0.000000662 20 6 -0.000000121 0.000001490 0.000000039 21 6 -0.000000611 -0.000002783 0.000003707 22 6 0.000000597 -0.000002456 -0.000001630 23 6 0.000000058 -0.000000047 -0.000000483 24 6 0.000000206 0.000000514 -0.000000942 25 6 -0.000001153 -0.000000476 0.000005322 26 6 0.000000246 -0.000000215 -0.000001005 27 6 -0.000000049 0.000002343 -0.000000600 28 6 0.000000077 0.000000897 -0.000000637 29 6 -0.000000200 0.000003457 -0.000000245 30 6 -0.000000061 0.000002768 -0.000000321 31 6 -0.000000361 0.000003883 0.000000148 32 1 0.000000628 -0.000001796 -0.000002383 33 1 -0.000000272 -0.000001614 0.000001651 34 1 0.000000039 -0.000003190 0.000000804 35 1 0.000000427 0.000002208 -0.000002602 36 1 0.000000614 0.000001337 -0.000003176 37 1 0.000000914 0.000000728 -0.000004425 38 1 -0.000000512 0.000001424 0.000001905 39 1 -0.000000280 0.000002593 0.000000476 40 1 0.000000402 -0.000002925 -0.000001014 41 1 -0.000000233 0.000002756 0.000000244 42 1 -0.000000387 -0.000004227 0.000003104 43 1 0.000000586 -0.000003400 -0.000001708 44 1 -0.000001364 0.000000416 0.000006202 45 1 0.000000401 -0.000001604 -0.000001377 46 1 -0.000000085 0.000002877 -0.000000544 47 1 0.000000130 0.000000360 -0.000000718 48 1 -0.000000354 0.000004891 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000021 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= -2.91D-11 DEPred=-1.10D-11 R= 2.65D+00 Trust test= 2.65D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00256 0.00358 0.00377 0.00637 Eigenvalues --- 0.00831 0.01005 0.01310 0.01461 0.01612 Eigenvalues --- 0.01759 0.01872 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02208 0.02229 0.02234 Eigenvalues --- 0.02240 0.02244 0.02257 0.02284 0.02289 Eigenvalues --- 0.02303 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02544 0.02612 0.02770 0.03301 0.04033 Eigenvalues --- 0.04936 0.05000 0.05219 0.05529 0.05668 Eigenvalues --- 0.05692 0.05758 0.06014 0.06498 0.06589 Eigenvalues --- 0.07644 0.08311 0.08674 0.09345 0.12611 Eigenvalues --- 0.14741 0.15332 0.15580 0.15986 0.15994 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16029 0.16060 0.16092 0.16560 0.17380 Eigenvalues --- 0.18139 0.20048 0.20425 0.21888 0.22154 Eigenvalues --- 0.22686 0.22860 0.23094 0.24006 0.24110 Eigenvalues --- 0.24345 0.24607 0.24762 0.24970 0.25083 Eigenvalues --- 0.25290 0.25907 0.27040 0.27192 0.27776 Eigenvalues --- 0.28588 0.29513 0.29869 0.30580 0.32009 Eigenvalues --- 0.33309 0.33655 0.34391 0.34925 0.35007 Eigenvalues --- 0.35047 0.35060 0.35356 0.35550 0.35892 Eigenvalues --- 0.35937 0.35952 0.35982 0.36024 0.36067 Eigenvalues --- 0.36152 0.36344 0.36513 0.36563 0.37025 Eigenvalues --- 0.37733 0.41786 0.42778 0.43010 0.43184 Eigenvalues --- 0.43675 0.44979 0.45388 0.46414 0.47005 Eigenvalues --- 0.47175 0.47453 0.48030 0.48266 0.48444 Eigenvalues --- 0.48687 0.50003 0.50182 0.51675 0.52554 Eigenvalues --- 0.53546 0.53794 0.56077 0.57446 0.61535 Eigenvalues --- 0.65734 0.66730 1.28704 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.50346815D-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: 0.71021 0.28979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.558064D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564565 2.599839 2 9 0 -3.557520 -0.954955 1.730061 3 9 0 -6.923283 -0.957155 -1.512498 4 8 0 -0.782782 0.322830 -1.210384 5 7 0 -2.190301 1.985950 0.815402 6 7 0 1.565140 -1.041410 0.233792 7 7 0 -1.982448 2.729209 -0.292483 8 7 0 -3.806073 3.454700 0.810828 9 7 0 8.666795 0.761372 -1.745547 10 6 0 -1.503947 -0.181645 -0.113385 11 6 0 -0.863046 -1.543071 0.272754 12 6 0 -1.380794 0.813991 1.059561 13 6 0 -2.968589 -0.394121 -0.487055 14 6 0 -0.774477 -2.470800 -0.935634 15 6 0 0.493388 -1.361067 0.887093 16 6 0 -3.929600 -0.772988 0.443075 17 6 0 -3.407211 -0.213517 -1.795957 18 6 0 2.658288 -0.932646 1.062051 19 6 0 -5.260554 -0.968893 0.133988 20 6 0 -4.733967 -0.399603 -2.159408 21 6 0 -3.286092 2.421700 1.449394 22 6 0 2.398952 -1.179853 2.382895 23 6 0 -5.637171 -0.774496 -1.182760 24 6 0 3.955669 -0.572924 0.480650 25 6 0 -2.976463 3.597023 -0.247324 26 6 0 5.120962 -0.529046 1.253717 27 6 0 4.036770 -0.265041 -0.881350 28 6 0 6.332988 -0.185545 0.687571 29 6 0 5.244102 0.079084 -1.459183 30 6 0 6.400919 0.121016 -0.675740 31 6 0 7.650905 0.474456 -1.265725 32 1 0 -1.516428 -1.984728 1.025781 33 1 0 -0.338439 1.115712 1.144985 34 1 0 -1.705056 0.377086 1.998839 35 1 0 -0.101384 -2.047768 -1.676945 36 1 0 -1.756114 -2.607127 -1.386232 37 1 0 -0.393859 -3.444490 -0.632679 38 1 0 -1.026625 1.258990 -1.300822 39 1 0 -2.679437 0.074223 -2.539689 40 1 0 -5.971772 -1.258442 0.891830 41 1 0 -5.066956 -0.258625 -3.176641 42 1 0 -3.653553 1.968090 2.354594 43 1 0 3.073658 -1.158556 3.221167 44 1 0 -3.098447 4.356337 -1.001392 45 1 0 5.086127 -0.769530 2.306671 46 1 0 3.136938 -0.299065 -1.476885 47 1 0 7.227884 -0.155314 1.291826 48 1 0 5.297871 0.316031 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518757 4.240061 6.279761 0.000000 5 N 4.941250 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337409 8.666600 3.075634 4.858653 7 N 5.852342 4.488274 6.284072 2.841197 1.350203 8 N 7.008618 4.511301 5.880417 4.799396 2.183568 9 N 9.328522 12.824176 15.686242 9.474873 11.222058 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822564 14 C 3.954062 4.141141 6.358594 2.807120 4.993326 15 C 1.743286 4.157568 7.805651 2.977167 4.290670 16 C 5.210123 1.351995 3.580547 3.719840 3.282610 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251640 9.921462 4.310584 5.664614 19 C 6.520855 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583732 21 C 5.785906 3.399154 5.780884 4.212628 1.338873 22 C 1.710329 5.996359 10.105828 5.029228 5.791423 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625941 11.066701 5.110272 6.665796 25 C 6.972071 4.996817 6.157807 4.057100 2.083985 26 C 4.692451 8.701973 12.365236 6.453810 7.744151 27 C 4.963108 8.060315 11.000006 4.866408 6.835374 28 C 6.063483 9.975015 13.459733 7.382063 8.796486 29 C 6.277298 9.418549 12.211548 6.036939 8.005012 30 C 6.748448 10.301267 13.393916 7.206395 8.916868 31 C 8.171240 11.689599 14.646412 8.435231 10.171776 32 H 2.788483 2.392174 6.060764 3.295982 4.032946 33 H 3.236954 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974616 6.910485 2.510322 5.181337 36 H 4.820730 3.960557 5.425679 3.092401 5.111954 37 H 3.909477 4.667877 7.042323 3.831149 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938874 2.573587 2.603255 5.817675 4.983116 41 H 8.298856 5.180636 2.589067 4.749569 5.408296 42 H 5.648136 2.990562 5.848299 4.863875 2.123803 43 H 2.442527 6.799806 11.062865 6.058488 6.586720 44 H 7.925313 5.990109 6.566871 4.655659 3.121571 45 H 4.421452 8.664843 12.603460 6.928710 7.922308 46 H 4.892314 7.451877 10.081786 3.977685 6.233406 47 H 6.760436 10.823881 14.448623 8.405976 9.670273 48 H 7.097881 9.900873 12.327869 6.218379 8.362538 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589553 10.926580 13.013897 0.000000 10 C 3.206091 2.955353 4.401927 10.343946 0.000000 11 C 2.479771 4.452519 5.824831 10.010088 1.553492 12 C 3.578119 2.420345 3.594050 10.431943 1.543457 13 C 4.636087 3.281085 4.147204 11.760150 1.526418 14 C 2.980691 5.377075 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845345 2.526131 16 C 5.505272 4.074043 4.245450 12.876859 2.557954 17 C 5.434111 3.598613 4.517769 12.113405 2.540567 18 C 1.375796 6.064683 7.816642 6.845032 4.389744 19 C 6.826809 4.960223 4.705508 14.159715 3.846174 20 C 6.768904 4.565712 4.953679 13.457324 3.829719 21 C 6.083195 2.197313 1.321075 12.483423 3.520756 22 C 2.309340 6.452525 7.902710 7.752305 4.739246 23 C 7.345144 5.140577 5.021295 14.397189 4.310287 24 C 2.448478 6.838351 8.750738 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076881 4.057656 26 C 3.734519 7.966517 9.785619 4.820135 6.773409 27 C 2.820505 6.748576 8.843649 4.820528 5.594306 28 C 4.865264 8.865820 10.773446 3.501910 7.877759 29 C 4.201956 7.785074 9.922369 3.501764 6.885878 30 C 5.056011 8.788083 10.840020 2.586259 7.930621 31 C 6.448484 9.941459 12.018997 1.159561 9.250387 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017791 2.715226 4.196071 9.464406 2.150590 34 H 3.977650 3.295389 3.911183 11.033739 2.194109 35 H 2.727814 5.317391 7.084554 9.207439 2.809683 36 H 4.013312 5.451972 6.765734 10.959605 2.750762 37 H 3.219198 6.383879 7.831076 10.051030 3.485416 38 H 3.790003 2.022842 4.123778 9.716367 1.926985 39 H 5.191654 3.547489 4.891104 11.394728 2.708173 40 H 7.568696 5.763563 5.187535 15.010765 4.704404 41 H 7.498566 5.172978 5.592719 13.845733 4.699414 42 H 6.386678 3.221632 2.148601 13.040640 3.915749 43 H 3.348696 7.281804 8.626852 7.722536 5.747004 44 H 7.239502 2.096557 2.144254 12.324709 4.891244 45 H 4.094888 8.304309 9.957555 5.620081 7.044953 46 H 2.438861 6.064765 8.217652 5.637022 4.838464 47 H 5.828488 9.780630 11.619456 3.483735 8.844217 48 H 4.828515 7.984493 10.186920 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839038 4.483951 17 C 3.538369 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400561 5.861014 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850228 5.816255 20 C 4.712426 4.803992 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432126 5.994424 5.376800 22 C 3.901955 4.473601 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155998 6.497084 24 C 4.919798 5.544051 6.993838 5.289808 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641858 8.275828 6.581782 4.716048 27 C 5.193603 5.855036 7.017634 5.293053 4.109041 28 C 7.334702 7.787161 9.377771 7.640238 5.960083 29 C 6.551965 7.125546 8.283553 6.557385 5.490749 30 C 7.512258 8.002908 9.385556 7.633568 6.287920 31 C 8.883957 9.332407 10.683371 8.931436 7.696351 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715760 1.085484 2.893258 4.193753 3.015014 35 H 2.153178 4.161132 3.517280 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756099 3.736591 39 H 3.718165 3.897221 2.125150 3.560760 4.885664 40 H 5.153965 5.039860 3.415769 5.641039 6.465976 41 H 5.587574 5.716965 3.413997 5.323646 6.974721 42 H 4.944618 2.859107 3.758216 6.230444 5.516699 43 H 4.933420 5.329693 7.130500 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334655 6.773765 8.533716 6.910394 4.843385 46 H 4.539677 5.299279 6.185974 4.506501 3.701972 47 H 8.272093 8.666189 10.353236 8.623272 6.853545 48 H 7.011937 7.589968 8.540406 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743563 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182265 6.836470 4.138225 4.804117 22 C 6.631668 7.218597 1.368574 7.985620 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715187 1.466500 9.231237 9.083485 25 C 4.525717 4.135701 7.347298 5.119575 4.766330 26 C 9.090067 9.062550 2.502876 10.450987 10.430043 27 C 8.091672 7.500134 2.474412 9.379049 8.864387 28 C 10.282295 10.051874 3.768529 11.633155 11.429287 29 C 9.407519 8.662809 3.750553 10.676341 10.014056 30 C 10.429315 9.877562 4.258804 11.740252 11.245354 31 C 11.772180 11.092177 5.685481 13.067067 12.447799 32 H 2.762474 3.830726 4.305397 3.980666 4.796937 33 H 4.117803 4.453465 3.630844 5.440120 5.704021 34 H 2.948164 4.200788 4.650994 4.234489 5.202745 35 H 4.557937 3.782478 4.044920 5.573194 4.940652 36 H 3.381490 2.936557 5.318357 4.156439 3.786630 37 H 4.560224 4.568665 4.300822 5.513718 5.517135 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353151 4.695442 7.065712 4.017389 5.210516 43 H 7.544010 8.250231 2.210283 8.889642 9.512392 44 H 5.393261 4.648680 8.085242 5.858486 5.160900 45 H 9.206321 9.448678 2.733147 10.574220 10.794302 46 H 7.338039 6.552482 2.660212 8.576798 7.901082 47 H 11.206755 11.074432 4.640932 12.568356 12.452171 48 H 9.750069 8.750509 4.615134 10.960470 10.063505 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761457 8.800993 0.000000 24 C 7.896159 2.531850 9.738076 0.000000 25 C 2.087129 7.657132 5.202363 8.122367 0.000000 26 C 8.912000 3.017934 11.033317 1.399095 9.211181 27 C 8.140961 3.764920 9.692034 1.398718 8.031373 28 C 9.995238 4.397659 12.129703 2.417545 10.091963 29 C 9.311921 4.943820 10.918200 2.418290 9.023424 30 C 10.180743 5.202235 12.081996 2.792497 10.010068 31 C 11.435975 6.605465 13.346899 4.219194 11.123332 32 H 4.767365 4.221348 4.829373 5.677517 5.908337 33 H 3.238352 3.780919 6.088336 4.661780 3.880025 34 H 2.642349 4.406182 5.187508 5.937274 4.126707 35 H 6.316051 4.846365 5.701788 4.825977 6.494118 36 H 5.972496 5.788610 4.296806 6.344107 6.424783 37 H 6.863834 4.692766 5.909635 5.329520 7.510076 38 H 3.744432 5.590376 5.040450 5.599357 3.221509 39 H 4.668133 7.182937 3.363000 7.318871 4.213465 40 H 4.589902 8.502851 2.156405 9.959572 5.817653 41 H 5.635229 9.353976 2.137014 9.740755 5.274189 42 H 1.077115 6.822255 4.895855 8.238245 3.143541 43 H 7.510248 1.076282 9.768347 2.937915 8.440967 44 H 3.128000 8.504363 5.727430 8.732388 1.077059 45 H 9.000718 2.719391 11.276758 2.156605 9.518143 46 H 7.564456 4.027197 8.791902 2.139454 7.352890 47 H 10.826334 5.055561 13.115509 3.397028 10.980788 48 H 9.685548 5.882182 11.069368 3.398071 9.184643 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060073 7.492605 8.367420 33 H 5.702816 5.015473 6.812520 6.246683 7.051483 34 H 6.926095 6.455724 8.163708 7.767723 8.539659 35 H 6.178040 4.575522 7.103517 5.757181 6.927191 36 H 7.653883 6.268794 8.694728 7.498271 8.630455 37 H 6.517019 5.459048 7.590405 6.699648 7.673571 38 H 6.893153 5.304394 7.759142 6.382732 7.540167 39 H 8.694831 6.926228 9.576351 7.996874 9.269810 40 H 11.122577 10.212831 12.353135 11.537420 12.547656 41 H 11.112824 9.388622 12.037283 10.458567 11.743542 42 H 9.189109 8.637087 10.351237 9.863139 10.662412 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824010 8.501933 10.603455 9.386298 10.405861 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369728 3.318825 0.000000 34 H 9.909635 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245832 4.686477 0.000000 36 H 9.899631 2.502526 4.719788 4.512963 1.770743 37 H 8.970903 2.478216 4.894753 4.821677 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454301 39 H 10.416293 4.278370 4.487961 4.651815 3.448701 40 H 13.900911 4.516141 6.118426 4.701626 6.456245 41 H 12.881498 5.765937 6.551650 6.204199 5.486987 42 H 11.963629 4.685918 3.630383 2.540571 6.708080 43 H 6.614387 5.154723 4.596220 5.166081 5.904497 44 H 11.431861 6.842611 4.767203 5.174685 7.102910 45 H 4.570295 6.834553 5.859145 6.894176 6.664335 46 H 4.584628 5.546045 4.577559 5.998562 3.685745 47 H 2.667699 8.937590 7.673742 8.976677 8.130999 48 H 2.667345 8.015179 6.766094 8.330135 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061474 4.608893 2.381230 0.000000 40 H 4.977980 6.181913 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206986 6.988951 4.556934 5.337570 4.233714 43 H 6.830314 5.665800 6.565458 8.234398 9.341070 44 H 7.102097 8.264602 3.738404 4.569292 6.585288 45 H 7.989404 6.769449 7.382049 9.192558 11.158761 46 H 5.410854 4.803427 4.449022 5.924451 9.460435 47 H 9.689974 8.521347 8.766926 10.624886 13.251709 48 H 7.718200 7.075920 6.508076 7.981021 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392854 7.468751 0.000000 44 H 5.468510 4.156261 9.291875 0.000000 45 H 11.550447 9.158541 2.244477 10.208088 0.000000 46 H 8.378227 8.119791 4.776445 7.796082 4.282053 47 H 13.082085 11.137504 4.688971 11.499867 2.448325 48 H 10.402009 10.321808 6.323700 9.439479 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196046447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797883216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2328 2221. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000553 -0.000003243 -0.000002000 2 9 0.000000403 -0.000003356 -0.000000850 3 9 0.000000133 -0.000000000 -0.000000523 4 8 -0.000000236 0.000001363 0.000000641 5 7 -0.000000436 -0.000001852 0.000003010 6 7 0.000000249 0.000000079 -0.000001262 7 7 -0.000000743 0.000000009 0.000003829 8 7 -0.000000780 -0.000002201 0.000004984 9 7 -0.000000338 0.000004836 0.000000343 10 6 0.000000076 -0.000000276 -0.000000048 11 6 0.000000516 -0.000000663 -0.000001779 12 6 -0.000000100 -0.000001898 0.000001322 13 6 0.000000086 -0.000000186 -0.000000116 14 6 0.000000603 0.000001021 -0.000003086 15 6 0.000000519 -0.000000997 -0.000001818 16 6 0.000000226 -0.000001754 -0.000000414 17 6 -0.000000193 0.000001415 0.000000053 18 6 0.000000328 -0.000000613 -0.000001510 19 6 0.000000242 -0.000001722 -0.000000708 20 6 -0.000000108 0.000001501 0.000000044 21 6 -0.000000883 -0.000002713 0.000003621 22 6 0.000000582 -0.000002474 -0.000001680 23 6 0.000000099 -0.000000060 -0.000000454 24 6 0.000000168 0.000000488 -0.000000929 25 6 -0.000001289 -0.000000631 0.000005326 26 6 0.000000222 -0.000000180 -0.000001050 27 6 -0.000000030 0.000002336 -0.000000568 28 6 0.000000072 0.000000917 -0.000000701 29 6 -0.000000149 0.000003456 -0.000000222 30 6 -0.000000044 0.000002763 -0.000000315 31 6 -0.000000444 0.000003864 0.000000156 32 1 0.000000619 -0.000001810 -0.000002381 33 1 -0.000000237 -0.000001621 0.000001648 34 1 0.000000009 -0.000003171 0.000000825 35 1 0.000000413 0.000002201 -0.000002590 36 1 0.000000593 0.000001328 -0.000003193 37 1 0.000000911 0.000000732 -0.000004426 38 1 -0.000000529 0.000001431 0.000001916 39 1 -0.000000262 0.000002620 0.000000479 40 1 0.000000417 -0.000002937 -0.000001006 41 1 -0.000000227 0.000002763 0.000000259 42 1 -0.000000387 -0.000004251 0.000003105 43 1 0.000000617 -0.000003409 -0.000001644 44 1 -0.000001348 0.000000390 0.000006242 45 1 0.000000400 -0.000001599 -0.000001348 46 1 -0.000000067 0.000002872 -0.000000546 47 1 0.000000125 0.000000366 -0.000000716 48 1 -0.000000351 0.000004866 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000039 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= 1.68D-11 DEPred=-2.56D-12 R=-6.58D+00 Trust test=-6.58D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00222 0.00328 0.00383 0.00625 Eigenvalues --- 0.00846 0.01005 0.01309 0.01455 0.01612 Eigenvalues --- 0.01779 0.01872 0.01946 0.02121 0.02124 Eigenvalues --- 0.02181 0.02190 0.02210 0.02230 0.02236 Eigenvalues --- 0.02239 0.02245 0.02257 0.02284 0.02287 Eigenvalues --- 0.02303 0.02317 0.02321 0.02335 0.02511 Eigenvalues --- 0.02545 0.02616 0.02771 0.03304 0.04053 Eigenvalues --- 0.04953 0.05007 0.05229 0.05527 0.05672 Eigenvalues --- 0.05693 0.05759 0.06006 0.06565 0.06607 Eigenvalues --- 0.07645 0.08333 0.08684 0.09380 0.12660 Eigenvalues --- 0.14835 0.15395 0.15576 0.15985 0.15998 Eigenvalues --- 0.15999 0.16003 0.16005 0.16010 0.16014 Eigenvalues --- 0.16030 0.16061 0.16095 0.16576 0.17381 Eigenvalues --- 0.18213 0.20073 0.20517 0.21954 0.22179 Eigenvalues --- 0.22828 0.22889 0.23117 0.24073 0.24119 Eigenvalues --- 0.24337 0.24603 0.24767 0.24969 0.25081 Eigenvalues --- 0.25284 0.25905 0.27131 0.27193 0.27883 Eigenvalues --- 0.28654 0.29510 0.29948 0.30709 0.32244 Eigenvalues --- 0.33367 0.33736 0.34429 0.34894 0.35003 Eigenvalues --- 0.35029 0.35057 0.35361 0.35550 0.35878 Eigenvalues --- 0.35936 0.35956 0.35985 0.36024 0.36065 Eigenvalues --- 0.36150 0.36342 0.36517 0.36565 0.37022 Eigenvalues --- 0.37787 0.41820 0.42801 0.43045 0.43265 Eigenvalues --- 0.43693 0.45024 0.45591 0.46407 0.47048 Eigenvalues --- 0.47186 0.47468 0.48024 0.48287 0.48482 Eigenvalues --- 0.48626 0.49991 0.50335 0.51643 0.52623 Eigenvalues --- 0.53539 0.53793 0.56110 0.57468 0.61845 Eigenvalues --- 0.65759 0.66818 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.55952036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.90308970D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 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-0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.597371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564502 2.599847 2 9 0 -3.557530 -0.955002 1.730045 3 9 0 -6.923265 -0.957176 -1.512544 4 8 0 -0.782781 0.322872 -1.210351 5 7 0 -2.190341 1.985949 0.815439 6 7 0 1.565150 -1.041400 0.233790 7 7 0 -1.982473 2.729231 -0.292429 8 7 0 -3.806139 3.454671 0.810848 9 7 0 8.666827 0.761271 -1.745581 10 6 0 -1.503951 -0.181626 -0.113367 11 6 0 -0.863037 -1.543050 0.272759 12 6 0 -1.380823 0.813996 1.059593 13 6 0 -2.968587 -0.394113 -0.487054 14 6 0 -0.774463 -2.470767 -0.935638 15 6 0 0.493396 -1.361039 0.887095 16 6 0 -3.929601 -0.773013 0.443059 17 6 0 -3.407201 -0.213484 -1.795956 18 6 0 2.658298 -0.932622 1.062048 19 6 0 -5.260550 -0.968929 0.133957 20 6 0 -4.733951 -0.399579 -2.159421 21 6 0 -3.286157 2.421667 1.449409 22 6 0 2.398959 -1.179800 2.382896 23 6 0 -5.637158 -0.774507 -1.182790 24 6 0 3.955682 -0.572922 0.480641 25 6 0 -2.976505 3.597026 -0.247280 26 6 0 5.120967 -0.528995 1.253717 27 6 0 4.036796 -0.265113 -0.881375 28 6 0 6.332997 -0.185519 0.687565 29 6 0 5.244133 0.078984 -1.459215 30 6 0 6.400942 0.120965 -0.675763 31 6 0 7.650933 0.474377 -1.265754 32 1 0 -1.516413 -1.984720 1.025783 33 1 0 -0.338473 1.115730 1.145033 34 1 0 -1.705091 0.377076 1.998862 35 1 0 -0.101381 -2.047720 -1.676949 36 1 0 -1.756102 -2.607103 -1.386231 37 1 0 -0.393830 -3.444454 -0.632695 38 1 0 -1.026627 1.259034 -1.300776 39 1 0 -2.679425 0.074282 -2.539676 40 1 0 -5.971770 -1.258506 0.891786 41 1 0 -5.066933 -0.258581 -3.176654 42 1 0 -3.653634 1.968036 2.354592 43 1 0 3.073664 -1.158492 3.221170 44 1 0 -3.098483 4.356352 -1.001337 45 1 0 5.086123 -0.769417 2.306685 46 1 0 3.136972 -0.299174 -1.476919 47 1 0 7.227886 -0.155250 1.291827 48 1 0 5.297912 0.315872 -2.511909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518729 4.240062 6.279761 0.000000 5 N 4.941221 3.369704 6.040038 2.975042 0.000000 6 N 2.557699 5.337424 8.666601 3.075640 4.858690 7 N 5.852304 4.488294 6.284083 2.841198 1.350203 8 N 7.008595 4.511314 5.880393 4.799386 2.183568 9 N 9.328523 12.824214 15.686247 9.474901 11.222154 10 C 3.786691 2.865915 5.650499 1.406407 2.456052 11 C 2.829639 3.119258 6.344834 2.384895 3.809209 12 C 3.543407 2.883906 6.361729 2.398229 1.445131 13 C 4.970077 2.361563 4.124093 2.411426 2.822561 14 C 3.954076 4.141119 6.358580 2.807126 4.993325 15 C 1.743286 4.157575 7.805654 2.977158 4.290677 16 C 5.210125 1.351995 3.580547 3.719840 3.282615 17 C 6.196992 3.606263 3.605012 2.741932 3.624588 18 C 2.533484 6.251659 9.921465 4.310578 5.664642 19 C 6.520861 2.334089 2.340026 4.850395 4.315311 20 C 7.351499 4.101269 2.349992 4.127277 4.583720 21 C 5.785888 3.399161 5.780856 4.212619 1.338874 22 C 1.710329 5.996374 10.105834 5.029207 5.791422 23 C 7.462257 3.583579 1.340216 4.976945 4.847018 24 C 3.971426 7.625965 11.066703 5.110277 6.665846 25 C 6.972037 4.996836 6.157806 4.057095 2.083985 26 C 4.692450 8.701993 12.365236 6.453801 7.744175 27 C 4.963109 8.060350 11.000012 4.866443 6.835473 28 C 6.063483 9.975039 13.459733 7.382062 8.796529 29 C 6.277299 9.418586 12.211554 6.036978 8.005121 30 C 6.748449 10.301300 13.393920 7.206415 8.916949 31 C 8.171241 11.689635 14.646416 8.435256 10.171867 32 H 2.788487 2.392166 6.060775 3.295982 4.032944 33 H 3.236911 3.872014 7.397238 2.524652 2.072517 34 H 3.184633 2.297439 6.429583 3.339557 2.055342 35 H 4.386755 4.974596 6.910457 2.510324 5.181336 36 H 4.820741 3.960525 5.425660 3.092417 5.111951 37 H 3.909502 4.667859 7.042316 3.831151 5.900324 38 H 5.131440 4.526952 6.302918 0.971615 2.522102 39 H 6.390478 4.478952 4.486545 2.329412 3.892360 40 H 6.938884 2.573587 2.603256 5.817675 4.983124 41 H 8.298855 5.180636 2.589066 4.749568 5.408281 42 H 5.648130 2.990560 5.848256 4.863865 2.123803 43 H 2.442526 6.799823 11.062873 6.058464 6.586713 44 H 7.925276 5.990130 6.566877 4.655655 3.121571 45 H 4.421451 8.664854 12.603459 6.928685 7.922297 46 H 4.892317 7.451918 10.081796 3.977745 6.233534 47 H 6.760435 10.823901 14.448622 8.405967 9.670299 48 H 7.097883 9.900916 12.327877 6.218434 8.362674 6 7 8 9 10 6 N 0.000000 7 N 5.203863 0.000000 8 N 7.028399 2.251498 0.000000 9 N 7.589555 10.926670 13.014016 0.000000 10 C 3.206105 2.955357 4.401920 10.343979 0.000000 11 C 2.479771 4.452523 5.824827 10.010090 1.553493 12 C 3.578156 2.420345 3.594050 10.432020 1.543457 13 C 4.636094 3.281094 4.147190 11.760173 1.526418 14 C 2.980678 5.377080 6.881285 10.011994 2.539380 15 C 1.295235 4.924583 6.456228 8.845346 2.526131 16 C 5.505281 4.074059 4.245447 12.876885 2.557954 17 C 5.434113 3.598613 4.517737 12.113415 2.540567 18 C 1.375797 6.064696 7.816674 6.845032 4.389751 19 C 6.826815 4.960240 4.705500 14.159734 3.846174 20 C 6.768904 4.565714 4.953644 13.457328 3.829718 21 C 6.083235 2.197314 1.321074 12.483537 3.520748 22 C 2.309340 6.452507 7.902715 7.752306 4.739239 23 C 7.345146 5.140588 5.021272 14.397198 4.310287 24 C 2.448479 6.838387 8.750795 5.378756 5.505774 25 C 6.509459 1.320305 1.352107 12.076986 4.057654 26 C 3.734520 7.966522 9.785650 4.820134 6.773413 27 C 2.820505 6.748671 8.843758 4.820529 5.594344 28 C 4.865266 8.865845 10.773499 3.501909 7.877770 29 C 4.201957 7.785180 9.922493 3.501765 6.885917 30 C 5.056012 8.788154 10.840116 2.586259 7.930648 31 C 6.448485 9.941541 12.019107 1.159561 9.250418 32 H 3.318605 4.916933 5.905592 10.905013 2.132831 33 H 3.017839 2.715220 4.196074 9.464498 2.150591 34 H 3.977691 3.295389 3.911185 11.033818 2.194109 35 H 2.727807 5.317393 7.084538 9.207421 2.809680 36 H 4.013304 5.451982 6.765716 10.959586 2.750764 37 H 3.219172 6.383883 7.831067 10.050977 3.485415 38 H 3.790012 2.022841 4.123769 9.716412 1.926986 39 H 5.191654 3.547480 4.891066 11.394734 2.708173 40 H 7.568702 5.763584 5.187537 15.010787 4.704403 41 H 7.498564 5.172975 5.592676 13.845730 4.699414 42 H 6.386721 3.221633 2.148601 13.040761 3.915738 43 H 3.348696 7.281778 8.626854 7.722537 5.746996 44 H 7.239526 2.096557 2.144253 12.324813 4.891244 45 H 4.094890 8.304275 9.957549 5.620081 7.044944 46 H 2.438861 6.064897 8.217787 5.637022 4.838518 47 H 5.828489 9.780635 11.619492 3.483735 8.844221 48 H 4.828515 7.984635 10.187076 3.483565 7.229512 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516091 2.524408 0.000000 14 C 1.526017 3.890795 3.054161 0.000000 15 C 1.500150 2.876323 3.848190 2.482201 0.000000 16 C 3.166350 3.065123 1.390044 3.839019 4.483955 17 C 3.538375 3.649121 1.392205 3.573063 4.871376 18 C 3.659973 4.400589 5.861019 4.259165 2.213809 19 C 4.437003 4.368971 2.443187 4.850209 5.816259 20 C 4.712430 4.803986 2.431738 4.633034 6.126241 21 C 4.793224 2.523264 3.432107 5.994411 5.376810 22 C 3.901955 4.473601 6.137139 4.769683 2.429287 23 C 5.049901 5.066360 2.783885 5.155985 6.497087 24 C 4.919798 5.544097 6.993848 5.289795 3.574039 25 C 5.581896 3.464011 3.998343 6.491605 6.157063 26 C 6.148080 6.641881 8.275830 6.581782 4.716049 27 C 5.193603 5.855120 7.017658 5.293021 4.109041 28 C 7.334703 7.787199 9.377778 7.640232 5.960084 29 C 6.551966 7.125635 8.283579 6.557352 5.490750 30 C 7.512259 8.002976 9.385574 7.633548 6.287921 31 C 8.883958 9.332481 10.683391 8.931413 7.696352 32 H 1.090422 2.802203 2.632018 2.152651 2.108921 33 H 2.846952 1.088502 3.443956 4.169201 2.625437 34 H 2.715763 1.085484 2.893256 4.193753 3.015032 35 H 2.153178 4.161136 3.517263 1.086992 2.720223 36 H 2.163798 4.222181 2.678799 1.088686 3.432336 37 H 2.157624 4.687472 3.994392 1.088450 2.727187 38 H 3.217832 2.427932 2.676984 3.756105 3.736580 39 H 3.718173 3.897214 2.125150 3.560771 4.885663 40 H 5.153961 5.039862 3.415769 5.641015 6.465981 41 H 5.587580 5.716958 3.413996 5.323647 6.974721 42 H 4.944611 2.859108 3.758190 6.230426 5.516715 43 H 4.933419 5.329688 7.130498 5.814568 3.485213 44 H 6.436108 4.443655 4.779987 7.212138 7.011158 45 H 6.334657 6.773761 8.533709 6.910407 4.843386 46 H 4.539677 5.299388 6.186008 4.506453 3.701974 47 H 8.272094 8.666213 10.353239 8.623272 6.853546 48 H 7.011937 7.590076 8.540440 6.864672 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618840 6.743562 0.000000 19 C 1.380345 2.780317 7.973132 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410680 4.182232 6.836509 4.138210 4.804081 22 C 6.631675 7.218592 1.368574 7.985629 8.492337 23 C 2.357782 2.379796 8.595283 1.383277 1.382086 24 C 7.887911 7.715188 1.466500 9.231248 9.083485 25 C 4.525726 4.135684 7.347316 5.119585 4.766315 26 C 9.090077 9.062544 2.502876 10.450995 10.430037 27 C 8.091698 7.500148 2.474412 9.379067 8.864394 28 C 10.282308 10.051871 3.768529 11.633166 11.429282 29 C 9.407547 8.662823 3.750554 10.676361 10.014063 30 C 10.429337 9.877568 4.258804 11.740269 11.245357 31 C 11.772204 11.092186 5.685482 13.067085 12.447802 32 H 2.762477 3.830740 4.305397 3.980671 4.796952 33 H 4.117805 4.453461 3.630877 5.440121 5.704016 34 H 2.948164 4.200783 4.651032 4.234488 5.202740 35 H 4.557914 3.782464 4.044920 5.573168 4.940633 36 H 3.381462 2.936565 5.318354 4.156410 3.786630 37 H 4.560211 4.568671 4.300807 5.513705 5.517138 38 H 3.949358 2.842647 4.895402 4.994835 4.151207 39 H 3.343285 1.079623 6.517481 3.859898 2.142479 40 H 2.146512 3.859151 8.637897 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353128 4.695403 7.065760 4.017358 5.210471 43 H 7.544018 8.250224 2.210284 8.889653 9.512389 44 H 5.393275 4.648669 8.085254 5.858502 5.160892 45 H 9.206324 9.448666 2.733147 10.574223 10.794292 46 H 7.338071 6.552505 2.660213 8.576821 7.901096 47 H 11.206764 11.074425 4.640931 12.568364 12.452163 48 H 9.750102 8.750531 4.615134 10.960494 10.063517 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761429 8.800997 0.000000 24 C 7.896221 2.531850 9.738080 0.000000 25 C 2.087128 7.657121 5.202361 8.122410 0.000000 26 C 8.912039 3.017933 11.033317 1.399095 9.211194 27 C 8.141068 3.764921 9.692044 1.398718 8.031475 28 C 9.995297 4.397659 12.129705 2.417546 10.091997 29 C 9.312041 4.943822 10.918211 2.418290 9.023541 30 C 10.180839 5.202236 12.082003 2.792498 10.010150 31 C 11.436083 6.605466 13.346908 4.219195 11.123428 32 H 4.767358 4.221350 4.829383 5.677515 5.908337 33 H 3.238357 3.780912 6.088334 4.661838 3.880023 34 H 2.642352 4.406197 5.187504 5.937326 4.126708 35 H 6.316038 4.846373 5.701762 4.825969 6.494109 36 H 5.972475 5.788614 4.296788 6.344098 6.424781 37 H 6.863825 4.692773 5.909629 5.329490 7.510073 38 H 3.744424 5.590348 5.040457 5.599367 3.221504 39 H 4.668098 7.182926 3.363000 7.318868 4.213438 40 H 4.589894 8.502865 2.156405 9.959587 5.817669 41 H 5.635189 9.353972 2.137014 9.740749 5.274167 42 H 1.077115 6.822283 4.895813 8.238316 3.143541 43 H 7.510260 1.076282 9.768353 2.937915 8.440950 44 H 3.128000 8.504345 5.727435 8.732425 1.077059 45 H 9.000723 2.719389 11.276756 2.156606 9.518116 46 H 7.564586 4.027200 8.791917 2.139454 7.353026 47 H 10.826377 5.055559 13.115509 3.397028 10.980802 48 H 9.685693 5.882183 11.069382 3.398071 9.184796 26 27 28 29 30 26 C 0.000000 27 C 2.409082 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782949 1.382014 2.421621 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118205 8.060072 7.492601 8.367418 33 H 5.702843 5.015580 6.812565 6.246794 7.051565 34 H 6.926130 6.455807 8.163754 7.767810 8.539730 35 H 6.178045 4.575493 7.103516 5.757152 6.927176 36 H 7.653884 6.268769 8.694724 7.498245 8.630440 37 H 6.517011 5.458983 7.590385 6.699581 7.673526 38 H 6.893141 5.304449 7.759143 6.382793 7.540200 39 H 8.694819 6.926238 9.576342 7.996886 9.269812 40 H 11.122589 10.212851 12.353149 11.537442 12.547675 41 H 11.112813 9.388623 12.037273 10.458567 11.743538 42 H 9.189162 8.637196 10.351308 9.863259 10.662514 43 H 2.908365 4.307740 4.241354 5.305496 5.281465 44 H 9.824013 8.502032 10.603481 9.386414 10.405939 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861668 2.140898 3.387015 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369817 3.318818 0.000000 34 H 9.909711 2.561359 1.772647 0.000000 35 H 8.162623 3.051401 4.245846 4.686481 0.000000 36 H 9.899613 2.502524 4.719794 4.512957 1.770743 37 H 8.970853 2.478218 4.894758 4.821679 1.768294 38 H 8.713034 4.021779 2.544813 3.482208 3.454302 39 H 10.416297 4.278386 4.487955 4.651809 3.448695 40 H 13.900931 4.516143 6.118428 4.701626 6.456216 41 H 12.881494 5.765954 6.551644 6.204192 5.486970 42 H 11.963743 4.685907 3.630392 2.540574 6.708064 43 H 6.614389 5.154724 4.596206 5.166092 5.904507 44 H 11.431955 6.842613 4.767199 5.174685 7.102902 45 H 4.570295 6.834556 5.859135 6.894186 6.664353 46 H 4.584628 5.546041 4.577696 5.998661 3.685696 47 H 2.667699 8.937590 7.673769 8.976712 8.131005 48 H 2.667345 8.015174 6.766227 8.330237 5.952821 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935283 4.792657 0.000000 39 H 3.061501 4.608907 2.381229 0.000000 40 H 4.977945 6.181895 5.966554 4.938703 0.000000 41 H 4.436527 6.201565 4.705969 2.493338 4.286115 42 H 6.206954 6.988938 4.556925 5.337532 4.233690 43 H 6.830319 5.665810 6.565425 8.234385 9.341087 44 H 7.102101 8.264601 3.738400 4.569269 6.585311 45 H 7.989416 6.769466 7.382012 9.192539 11.158770 46 H 5.410816 4.803339 4.449112 5.924474 9.460457 47 H 9.689976 8.521339 8.766914 10.624872 13.251722 48 H 7.718163 7.075834 6.508163 7.981042 11.877269 41 42 43 44 45 41 H 0.000000 42 H 6.127799 0.000000 43 H 10.392849 7.468779 0.000000 44 H 5.468493 4.156261 9.291849 0.000000 45 H 11.550434 9.158564 2.244472 10.208051 0.000000 46 H 8.378234 8.119916 4.776449 7.796217 4.282053 47 H 13.082071 11.137562 4.688968 11.499872 2.448324 48 H 10.402014 10.321949 6.323703 9.439637 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900698 0.0620352 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4185615327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3787451957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000756 -0.000003368 -0.000002111 2 9 0.000000365 -0.000003287 -0.000000888 3 9 0.000000220 0.000000010 -0.000000450 4 8 -0.000000116 0.000001305 0.000000636 5 7 -0.000000597 -0.000001838 0.000002742 6 7 0.000000521 0.000000226 -0.000001716 7 7 -0.000000757 -0.000000471 0.000004151 8 7 -0.000001220 -0.000002251 0.000005032 9 7 -0.000000395 0.000004811 0.000000321 10 6 0.000000120 -0.000000242 -0.000000000 11 6 0.000000226 -0.000000483 -0.000001875 12 6 -0.000000340 -0.000001492 0.000001420 13 6 -0.000000136 -0.000000271 -0.000000131 14 6 0.000000621 0.000000831 -0.000003201 15 6 0.000000311 -0.000001013 -0.000001447 16 6 0.000000039 -0.000001848 -0.000000576 17 6 -0.000000061 0.000001358 0.000000229 18 6 -0.000000001 -0.000000847 -0.000001175 19 6 0.000000635 -0.000001643 -0.000000505 20 6 -0.000000137 0.000001467 0.000000034 21 6 -0.000000152 -0.000002896 0.000003942 22 6 0.000000584 -0.000002413 -0.000001474 23 6 -0.000000129 -0.000000045 -0.000000617 24 6 0.000000354 0.000000553 -0.000000981 25 6 -0.000001113 -0.000000339 0.000005206 26 6 0.000000384 -0.000000243 -0.000000869 27 6 -0.000000000 0.000002436 -0.000000921 28 6 0.000000131 0.000000877 -0.000000559 29 6 -0.000000282 0.000003443 -0.000000213 30 6 -0.000000130 0.000002746 -0.000000379 31 6 -0.000000350 0.000003948 0.000000217 32 1 0.000000629 -0.000001786 -0.000002386 33 1 -0.000000310 -0.000001620 0.000001713 34 1 0.000000084 -0.000003208 0.000000669 35 1 0.000000451 0.000002222 -0.000002629 36 1 0.000000681 0.000001362 -0.000003128 37 1 0.000000906 0.000000747 -0.000004420 38 1 -0.000000565 0.000001387 0.000001900 39 1 -0.000000292 0.000002589 0.000000502 40 1 0.000000364 -0.000002915 -0.000001033 41 1 -0.000000252 0.000002755 0.000000180 42 1 -0.000000353 -0.000004150 0.000002996 43 1 0.000000581 -0.000003400 -0.000001789 44 1 -0.000001366 0.000000461 0.000006121 45 1 0.000000386 -0.000001605 -0.000001379 46 1 -0.000000062 0.000002881 -0.000000512 47 1 0.000000135 0.000000351 -0.000000710 48 1 -0.000000366 0.000004910 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006121 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000078 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 2.36D-11 DEPred=-1.60D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00257 0.00353 0.00375 0.00638 Eigenvalues --- 0.00831 0.01004 0.01306 0.01461 0.01613 Eigenvalues --- 0.01757 0.01873 0.01957 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02235 Eigenvalues --- 0.02241 0.02244 0.02257 0.02285 0.02290 Eigenvalues --- 0.02303 0.02317 0.02321 0.02335 0.02513 Eigenvalues --- 0.02547 0.02618 0.02772 0.03305 0.04034 Eigenvalues --- 0.04929 0.05003 0.05223 0.05531 0.05667 Eigenvalues --- 0.05710 0.05762 0.06017 0.06517 0.06591 Eigenvalues --- 0.07649 0.08309 0.08687 0.09339 0.12614 Eigenvalues --- 0.14716 0.15324 0.15587 0.15986 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16031 0.16062 0.16092 0.16560 0.17388 Eigenvalues --- 0.18152 0.20079 0.20419 0.21920 0.22165 Eigenvalues --- 0.22684 0.22858 0.23106 0.23988 0.24091 Eigenvalues --- 0.24350 0.24629 0.24761 0.24970 0.25082 Eigenvalues --- 0.25293 0.25908 0.27065 0.27231 0.27770 Eigenvalues --- 0.28604 0.29518 0.29927 0.30649 0.32032 Eigenvalues --- 0.33321 0.33688 0.34384 0.34929 0.35010 Eigenvalues --- 0.35048 0.35070 0.35365 0.35562 0.35891 Eigenvalues --- 0.35937 0.35952 0.35986 0.36028 0.36069 Eigenvalues --- 0.36152 0.36360 0.36510 0.36566 0.37028 Eigenvalues --- 0.37785 0.41804 0.42788 0.43027 0.43240 Eigenvalues --- 0.43674 0.44974 0.45423 0.46439 0.46986 Eigenvalues --- 0.47177 0.47448 0.48039 0.48272 0.48455 Eigenvalues --- 0.48726 0.50037 0.50204 0.51630 0.52531 Eigenvalues --- 0.53562 0.53800 0.56102 0.57460 0.61652 Eigenvalues --- 0.65747 0.66827 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.97432332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26157 0.73843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 0.00000 -0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 -0.00000 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0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88402 -0.00000 -0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 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0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92423 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 -0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 -0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 -0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 -0.00000 0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 -0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10900 -0.00000 -0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 -0.00000 0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 -0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 0.00000 2.10075 A80 2.09251 0.00000 -0.00000 0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 -0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 -0.00000 -0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 -0.00000 -0.00000 -0.00000 3.13790 D5 -2.88940 -0.00000 -0.00001 -0.00000 -0.00001 -2.88941 D6 -0.81244 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0.00000 0.00000 -0.00385 D25 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92516 0.00000 0.00001 -0.00000 0.00001 -0.92516 D31 1.22958 0.00000 0.00001 -0.00000 0.00001 1.22959 D32 -3.00419 0.00000 0.00001 -0.00000 0.00001 -3.00418 D33 -2.98632 0.00000 0.00001 -0.00000 0.00001 -2.98631 D34 -0.83158 0.00000 0.00001 -0.00000 0.00001 -0.83157 D35 1.21784 0.00000 0.00001 -0.00000 0.00001 1.21785 D36 1.16970 0.00000 0.00001 -0.00000 0.00001 1.16970 D37 -2.95875 0.00000 0.00001 -0.00000 0.00001 -2.95874 D38 -0.90933 0.00000 0.00001 -0.00000 0.00001 -0.90932 D39 1.28798 0.00000 0.00000 -0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 0.00000 0.00000 -0.00000 0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 -0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D87 -3.13992 -0.00000 -0.00000 0.00000 -0.00000 -3.13992 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06976 0.00000 0.00002 0.00001 0.00003 -3.06973 D90 0.07153 0.00000 0.00003 0.00001 0.00003 0.07157 D91 0.07385 0.00000 0.00003 0.00001 0.00004 0.07388 D92 -3.06804 0.00000 0.00003 0.00001 0.00004 -3.06801 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 -0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D103 0.00231 0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.667342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564534 2.599846 2 9 0 -3.557526 -0.954974 1.730054 3 9 0 -6.923273 -0.957169 -1.512521 4 8 0 -0.782780 0.322848 -1.210368 5 7 0 -2.190320 1.985951 0.815417 6 7 0 1.565144 -1.041404 0.233793 7 7 0 -1.982461 2.729219 -0.292462 8 7 0 -3.806105 3.454689 0.810832 9 7 0 8.666808 0.761325 -1.745565 10 6 0 -1.503948 -0.181635 -0.113376 11 6 0 -0.863042 -1.543060 0.272760 12 6 0 -1.380809 0.813996 1.059575 13 6 0 -2.968588 -0.394118 -0.487054 14 6 0 -0.774470 -2.470786 -0.935631 15 6 0 0.493392 -1.361052 0.887097 16 6 0 -3.929601 -0.772999 0.443067 17 6 0 -3.407205 -0.213505 -1.795957 18 6 0 2.658293 -0.932634 1.062051 19 6 0 -5.260552 -0.968910 0.133973 20 6 0 -4.733958 -0.399597 -2.159415 21 6 0 -3.286123 2.421688 1.449398 22 6 0 2.398956 -1.179827 2.382897 23 6 0 -5.637164 -0.774504 -1.182775 24 6 0 3.955675 -0.572923 0.480646 25 6 0 -2.976484 3.597024 -0.247309 26 6 0 5.120968 -0.529039 1.253713 27 6 0 4.036778 -0.265058 -0.881358 28 6 0 6.332995 -0.185549 0.687564 29 6 0 5.244112 0.079055 -1.459194 30 6 0 6.400929 0.120993 -0.675752 31 6 0 7.650916 0.474420 -1.265740 32 1 0 -1.516421 -1.984722 1.025786 33 1 0 -0.338456 1.115723 1.145008 34 1 0 -1.705074 0.377084 1.998849 35 1 0 -0.101381 -2.047748 -1.676942 36 1 0 -1.756108 -2.607118 -1.386227 37 1 0 -0.393845 -3.444474 -0.632679 38 1 0 -1.026627 1.259008 -1.300802 39 1 0 -2.679430 0.074246 -2.539683 40 1 0 -5.971772 -1.258471 0.891808 41 1 0 -5.066943 -0.258611 -3.176649 42 1 0 -3.653590 1.968070 2.354592 43 1 0 3.073662 -1.158524 3.221170 44 1 0 -3.098465 4.356342 -1.001373 45 1 0 5.086132 -0.769509 2.306671 46 1 0 3.136947 -0.299086 -1.476893 47 1 0 7.227891 -0.155314 1.291818 48 1 0 5.297883 0.315988 -2.511878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941239 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337417 8.666599 3.075636 4.858671 7 N 5.852327 4.488283 6.284078 2.841198 1.350203 8 N 7.008610 4.511307 5.880408 4.799392 2.183568 9 N 9.328522 12.824194 15.686241 9.474883 11.222102 10 C 3.786702 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119262 6.344833 2.384895 3.809208 12 C 3.543424 2.883903 6.361731 2.398230 1.445131 13 C 4.970082 2.361563 4.124093 2.411427 2.822563 14 C 3.954068 4.141131 6.358587 2.807123 4.993326 15 C 1.743286 4.157572 7.805653 2.977162 4.290673 16 C 5.210126 1.351995 3.580547 3.719840 3.282613 17 C 6.196996 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251650 9.921464 4.310581 5.664629 19 C 6.520860 2.334088 2.340026 4.850395 4.315310 20 C 7.351500 4.101269 2.349992 4.127278 4.583727 21 C 5.785900 3.399158 5.780874 4.212625 1.338874 22 C 1.710329 5.996369 10.105831 5.029218 5.791425 23 C 7.462256 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625953 11.066701 5.110273 6.665821 25 C 6.972058 4.996825 6.157807 4.057098 2.083985 26 C 4.692451 8.701986 12.365237 6.453809 7.744173 27 C 4.963108 8.060329 11.000005 4.866418 6.835410 28 C 6.063483 9.975029 13.459734 7.382065 8.796515 29 C 6.277298 9.418564 12.211546 6.036951 8.005054 30 C 6.748448 10.301283 13.393916 7.206402 8.916906 31 C 8.171240 11.689616 14.646411 8.435240 10.171818 32 H 2.788486 2.392171 6.060769 3.295982 4.032945 33 H 3.236936 3.872012 7.397240 2.524652 2.072517 34 H 3.184645 2.297435 6.429584 3.339557 2.055341 35 H 4.386746 4.974607 6.910471 2.510324 5.181337 36 H 4.820735 3.960542 5.425669 3.092409 5.111952 37 H 3.909487 4.667868 7.042318 3.831150 5.900324 38 H 5.131462 4.526948 6.302913 0.971615 2.522105 39 H 6.390484 4.478952 4.486545 2.329412 3.892370 40 H 6.938881 2.573587 2.603255 5.817676 4.983120 41 H 8.298857 5.180637 2.589067 4.749569 5.408290 42 H 5.648136 2.990563 5.848283 4.863871 2.123803 43 H 2.442527 6.799817 11.062870 6.058477 6.586720 44 H 7.925298 5.990118 6.566874 4.655657 3.121571 45 H 4.421452 8.664854 12.603462 6.928704 7.922320 46 H 4.892315 7.451890 10.081785 3.977701 6.233447 47 H 6.760436 10.823896 14.448624 8.405976 9.670299 48 H 7.097882 9.900888 12.327867 6.218395 8.362586 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589553 10.926621 13.013951 0.000000 10 C 3.206097 2.955354 4.401924 10.343960 0.000000 11 C 2.479771 4.452521 5.824829 10.010088 1.553492 12 C 3.578137 2.420345 3.594050 10.431979 1.543457 13 C 4.636090 3.281089 4.147198 11.760159 1.526418 14 C 2.980684 5.377077 6.881293 10.012006 2.539380 15 C 1.295235 4.924583 6.456225 8.845345 2.526131 16 C 5.505276 4.074050 4.245450 12.876870 2.557954 17 C 5.434111 3.598613 4.517755 12.113407 2.540567 18 C 1.375796 6.064691 7.816659 6.845031 4.389747 19 C 6.826811 4.960231 4.705505 14.159722 3.846174 20 C 6.768903 4.565713 4.953665 13.457323 3.829718 21 C 6.083214 2.197313 1.321075 12.483475 3.520753 22 C 2.309340 6.452519 7.902715 7.752305 4.739244 23 C 7.345144 5.140582 5.021287 14.397191 4.310287 24 C 2.448479 6.838369 8.750766 5.378755 5.505766 25 C 6.509444 1.320305 1.352107 12.076928 4.057655 26 C 3.734519 7.966530 9.785645 4.820134 6.773414 27 C 2.820505 6.748609 8.843689 4.820528 5.594319 28 C 4.865265 8.865841 10.773480 3.501909 7.877767 29 C 4.201956 7.785113 9.922416 3.501764 6.885892 30 C 5.056011 8.788116 10.840064 2.586259 7.930633 31 C 6.448484 9.941496 12.019047 1.159561 9.250400 32 H 3.318606 4.916931 5.905594 10.905014 2.132831 33 H 3.017814 2.715224 4.196072 9.464449 2.150591 34 H 3.977670 3.295389 3.911184 11.033776 2.194109 35 H 2.727809 5.317393 7.084548 9.207429 2.809682 36 H 4.013308 5.451976 6.765726 10.959594 2.750763 37 H 3.219186 6.383881 7.831072 10.051005 3.485415 38 H 3.790008 2.022842 4.123774 9.716387 1.926985 39 H 5.191653 3.547485 4.891088 11.394727 2.708173 40 H 7.568699 5.763573 5.187537 15.010774 4.704404 41 H 7.498564 5.172977 5.592702 13.845728 4.699414 42 H 6.386698 3.221632 2.148601 13.040695 3.915745 43 H 3.348696 7.281795 8.626856 7.722535 5.747002 44 H 7.239513 2.096557 2.144253 12.324756 4.891243 45 H 4.094888 8.304312 9.957573 5.620081 7.044954 46 H 2.438862 6.064804 8.217693 5.637022 4.838480 47 H 5.828488 9.780647 11.619489 3.483735 8.844223 48 H 4.828515 7.984541 10.186974 3.483564 7.229478 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054165 0.000000 15 C 1.500150 2.876318 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839029 4.483953 17 C 3.538372 3.649124 1.392205 3.573062 4.871376 18 C 3.659973 4.400576 5.861017 4.259167 2.213808 19 C 4.437004 4.368970 2.443187 4.850218 5.816257 20 C 4.712427 4.803989 2.431738 4.633035 6.126240 21 C 4.793227 2.523263 3.432118 5.994419 5.376805 22 C 3.901955 4.473604 6.137141 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155991 6.497086 24 C 4.919798 5.544074 6.993842 5.289801 3.574039 25 C 5.581897 3.464011 3.998344 6.491607 6.157063 26 C 6.148079 6.641877 8.275831 6.581777 4.716048 27 C 5.193603 5.855068 7.017641 5.293041 4.109041 28 C 7.334702 7.787185 9.377776 7.640231 5.960083 29 C 6.551965 7.125581 8.283561 6.557372 5.490749 30 C 7.512258 8.002940 9.385563 7.633557 6.287920 31 C 8.883957 9.332441 10.683379 8.931424 7.696351 32 H 1.090422 2.802205 2.632014 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169197 2.625433 34 H 2.715761 1.085484 2.893256 4.193753 3.015023 35 H 2.153178 4.161135 3.517272 1.086992 2.720221 36 H 2.163798 4.222181 2.678804 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756101 3.736586 39 H 3.718169 3.897218 2.125150 3.560764 4.885663 40 H 5.153963 5.039862 3.415769 5.641027 6.465979 41 H 5.587576 5.716963 3.413997 5.323645 6.974721 42 H 4.944615 2.859107 3.758206 6.230437 5.516707 43 H 4.933420 5.329694 7.130500 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334654 6.773777 8.533717 6.910392 4.843385 46 H 4.539677 5.299315 6.185982 4.506487 3.701973 47 H 8.272092 8.666211 10.353241 8.623266 6.853545 48 H 7.011937 7.590007 8.540416 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618835 6.743562 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182252 6.836490 4.138221 4.804103 22 C 6.631673 7.218595 1.368574 7.985626 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715187 1.466500 9.231242 9.083484 25 C 4.525721 4.135694 7.347308 5.119580 4.766324 26 C 9.090075 9.062548 2.502876 10.450993 10.430041 27 C 8.091681 7.500136 2.474412 9.379054 8.864386 28 C 10.282303 10.051874 3.768529 11.633162 11.429285 29 C 9.407529 8.662810 3.750553 10.676347 10.014054 30 C 10.429325 9.877563 4.258804 11.740259 11.245353 31 C 11.772190 11.092179 5.685481 13.067074 12.447798 32 H 2.762475 3.830732 4.305397 3.980668 4.796944 33 H 4.117804 4.453464 3.630861 5.440121 5.704019 34 H 2.948163 4.200785 4.651014 4.234488 5.202742 35 H 4.557927 3.782471 4.044918 5.573182 4.940643 36 H 3.381476 2.936560 5.318354 4.156424 3.786629 37 H 4.560217 4.568667 4.300813 5.513711 5.517135 38 H 3.949354 2.842644 4.895407 4.994830 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637892 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353142 4.695426 7.065736 4.017378 5.210499 43 H 7.544016 8.250228 2.210283 8.889650 9.512392 44 H 5.393267 4.648675 8.085249 5.858493 5.160896 45 H 9.206328 9.448676 2.733147 10.574226 10.794301 46 H 7.338048 6.552485 2.660212 8.576803 7.901081 47 H 11.206763 11.074431 4.640931 12.568363 12.452169 48 H 9.750079 8.750512 4.615134 10.960476 10.063504 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761446 8.800996 0.000000 24 C 7.896189 2.531850 9.738078 0.000000 25 C 2.087128 7.657130 5.202362 8.122389 0.000000 26 C 8.912028 3.017934 11.033318 1.399095 9.211199 27 C 8.141001 3.764920 9.692035 1.398718 8.031409 28 C 9.995274 4.397659 12.129705 2.417545 10.091989 29 C 9.311968 4.943820 10.918202 2.418290 9.023468 30 C 10.180787 5.202235 12.081997 2.792497 10.010106 31 C 11.436024 6.605465 13.346901 4.219194 11.123376 32 H 4.767362 4.221349 4.829378 5.677516 5.908337 33 H 3.238354 3.780919 6.088336 4.661809 3.880025 34 H 2.642350 4.406193 5.187505 5.937300 4.126708 35 H 6.316047 4.846367 5.701775 4.825971 6.494115 36 H 5.972487 5.788611 4.296796 6.344101 6.424782 37 H 6.863831 4.692768 5.909631 5.329505 7.510075 38 H 3.744429 5.590365 5.040452 5.599363 3.221507 39 H 4.668118 7.182932 3.363000 7.318868 4.213453 40 H 4.589900 8.502859 2.156405 9.959580 5.817660 41 H 5.635213 9.353975 2.137014 9.740751 5.274180 42 H 1.077115 6.822271 4.895839 8.238279 3.143541 43 H 7.510257 1.076282 9.768352 2.937915 8.440962 44 H 3.128000 8.504357 5.727432 8.732407 1.077059 45 H 9.000739 2.719390 11.276760 2.156605 9.518151 46 H 7.564497 4.027197 8.791903 2.139454 7.352931 47 H 10.826368 5.055560 13.115511 3.397027 10.980811 48 H 9.685599 5.882182 11.069369 3.398071 9.184695 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702838 5.015514 6.812549 6.246728 7.051522 34 H 6.926120 6.455758 8.163736 7.767759 8.539693 35 H 6.178037 4.575511 7.103511 5.757169 6.927182 36 H 7.653879 6.268785 8.694722 7.498261 8.630446 37 H 6.517008 5.459025 7.590390 6.699622 7.673549 38 H 6.893155 5.304411 7.759149 6.382753 7.540182 39 H 8.694827 6.926227 9.576347 7.996874 9.269808 40 H 11.122586 10.212838 12.353144 11.537427 12.547664 41 H 11.112819 9.388617 12.037278 10.458562 11.743537 42 H 9.189143 8.637129 10.351278 9.863186 10.662459 43 H 2.908366 4.307738 4.241355 5.305493 5.281464 44 H 9.824024 8.501966 10.603477 9.386340 10.405897 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369770 3.318821 0.000000 34 H 9.909671 2.561361 1.772647 0.000000 35 H 8.162630 3.051402 4.245840 4.686479 0.000000 36 H 9.899621 2.502525 4.719791 4.512959 1.770743 37 H 8.970880 2.478217 4.894756 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482209 3.454302 39 H 10.416291 4.278377 4.487959 4.651812 3.448698 40 H 13.900919 4.516142 6.118427 4.701626 6.456231 41 H 12.881493 5.765945 6.551648 6.204195 5.486979 42 H 11.963681 4.685913 3.630386 2.540571 6.708074 43 H 6.614387 5.154724 4.596216 5.166090 5.904500 44 H 11.431903 6.842611 4.767202 5.174685 7.102906 45 H 4.570295 6.834553 5.859157 6.894194 6.664335 46 H 4.584628 5.546045 4.577606 5.998597 3.685730 47 H 2.667699 8.937589 7.673767 8.976704 8.130995 48 H 2.667345 8.015178 6.766144 8.330174 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935272 4.792656 0.000000 39 H 3.061486 4.608899 2.381228 0.000000 40 H 4.977963 6.181904 5.966549 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206972 6.988946 4.556930 5.337554 4.233706 43 H 6.830315 5.665803 6.565445 8.234392 9.341081 44 H 7.102098 8.264601 3.738402 4.569281 6.585298 45 H 7.989402 6.769444 7.382044 9.192552 11.158770 46 H 5.410842 4.803401 4.449047 5.924453 9.460440 47 H 9.689969 8.521334 8.766930 10.624881 13.251719 48 H 7.718187 7.075890 6.508104 7.981023 11.877252 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392852 7.468767 0.000000 44 H 5.468502 4.156261 9.291866 0.000000 45 H 11.550443 9.158569 2.244476 10.208092 0.000000 46 H 8.378223 8.119832 4.776446 7.796121 4.282053 47 H 13.082080 11.137544 4.688970 11.499887 2.448325 48 H 10.402004 10.321859 6.323700 9.439531 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190444544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792281276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000658 -0.000003266 -0.000002044 2 9 0.000000400 -0.000003330 -0.000000805 3 9 0.000000111 0.000000004 -0.000000524 4 8 -0.000000240 0.000001364 0.000000638 5 7 -0.000000622 -0.000001693 0.000003022 6 7 0.000000289 0.000000148 -0.000001405 7 7 -0.000000829 -0.000000261 0.000003964 8 7 -0.000001014 -0.000002228 0.000005119 9 7 -0.000000437 0.000004820 0.000000386 10 6 0.000000012 -0.000000343 0.000000076 11 6 0.000000397 -0.000000556 -0.000001876 12 6 -0.000000178 -0.000001804 0.000001368 13 6 0.000000016 -0.000000224 -0.000000134 14 6 0.000000617 0.000001014 -0.000003096 15 6 0.000000452 -0.000001056 -0.000001728 16 6 0.000000241 -0.000001726 -0.000000632 17 6 -0.000000086 0.000001395 0.000000217 18 6 0.000000320 -0.000000660 -0.000001382 19 6 0.000000282 -0.000001708 -0.000000687 20 6 -0.000000109 0.000001498 0.000000008 21 6 -0.000000483 -0.000002951 0.000003657 22 6 0.000000530 -0.000002493 -0.000001591 23 6 0.000000070 -0.000000073 -0.000000367 24 6 0.000000210 0.000000514 -0.000001000 25 6 -0.000001060 -0.000000485 0.000005155 26 6 0.000000210 -0.000000200 -0.000001026 27 6 -0.000000054 0.000002324 -0.000000558 28 6 0.000000082 0.000000914 -0.000000639 29 6 -0.000000214 0.000003445 -0.000000243 30 6 -0.000000140 0.000002755 -0.000000276 31 6 -0.000000178 0.000003926 0.000000040 32 1 0.000000649 -0.000001805 -0.000002375 33 1 -0.000000270 -0.000001629 0.000001646 34 1 0.000000062 -0.000003148 0.000000736 35 1 0.000000406 0.000002191 -0.000002580 36 1 0.000000620 0.000001330 -0.000003181 37 1 0.000000918 0.000000719 -0.000004427 38 1 -0.000000495 0.000001449 0.000001888 39 1 -0.000000280 0.000002597 0.000000464 40 1 0.000000417 -0.000002924 -0.000001020 41 1 -0.000000244 0.000002761 0.000000220 42 1 -0.000000380 -0.000004181 0.000003043 43 1 0.000000595 -0.000003399 -0.000001694 44 1 -0.000001388 0.000000455 0.000006184 45 1 0.000000405 -0.000001599 -0.000001347 46 1 -0.000000072 0.000002867 -0.000000547 47 1 0.000000145 0.000000375 -0.000000715 48 1 -0.000000339 0.000004880 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -1.05D-11 DEPred=-3.67D-11 R= 2.85D-01 Trust test= 2.85D-01 RLast= 9.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00236 0.00331 0.00378 0.00629 Eigenvalues --- 0.00839 0.01005 0.01316 0.01454 0.01612 Eigenvalues --- 0.01767 0.01873 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02209 0.02230 0.02236 Eigenvalues --- 0.02240 0.02245 0.02257 0.02285 0.02287 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02513 Eigenvalues --- 0.02546 0.02618 0.02772 0.03305 0.04053 Eigenvalues --- 0.04946 0.05015 0.05232 0.05526 0.05672 Eigenvalues --- 0.05705 0.05763 0.06012 0.06542 0.06606 Eigenvalues --- 0.07645 0.08328 0.08662 0.09377 0.12634 Eigenvalues --- 0.14826 0.15374 0.15574 0.15985 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16013 Eigenvalues --- 0.16030 0.16061 0.16096 0.16561 0.17398 Eigenvalues --- 0.18227 0.20097 0.20578 0.21961 0.22181 Eigenvalues --- 0.22838 0.22886 0.23121 0.24082 0.24108 Eigenvalues --- 0.24337 0.24650 0.24764 0.24969 0.25082 Eigenvalues --- 0.25288 0.25902 0.27150 0.27227 0.27864 Eigenvalues --- 0.28671 0.29517 0.29956 0.30753 0.32244 Eigenvalues --- 0.33350 0.33769 0.34415 0.34923 0.35010 Eigenvalues --- 0.35048 0.35057 0.35378 0.35565 0.35897 Eigenvalues --- 0.35937 0.35955 0.35988 0.36025 0.36072 Eigenvalues --- 0.36151 0.36356 0.36520 0.36570 0.37019 Eigenvalues --- 0.37805 0.41797 0.42753 0.43032 0.43281 Eigenvalues --- 0.43679 0.45038 0.45568 0.46435 0.47005 Eigenvalues --- 0.47166 0.47469 0.48000 0.48279 0.48459 Eigenvalues --- 0.48729 0.49950 0.50305 0.51645 0.52604 Eigenvalues --- 0.53545 0.53799 0.56097 0.57465 0.61863 Eigenvalues --- 0.65745 0.66737 1.28751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.47371157D-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: 0.88699 0.11301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09303 -0.00000 -0.00000 0.00000 0.00000 2.09303 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 -0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 0.00000 0.00000 1.89493 A36 1.98685 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-0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.023594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564549 2.599840 2 9 0 -3.557523 -0.954968 1.730056 3 9 0 -6.923279 -0.957162 -1.512510 4 8 0 -0.782782 0.322842 -1.210375 5 7 0 -2.190312 1.985950 0.815413 6 7 0 1.565142 -1.041407 0.233790 7 7 0 -1.982457 2.729215 -0.292467 8 7 0 -3.806092 3.454692 0.810837 9 7 0 8.666806 0.761341 -1.745555 10 6 0 -1.503948 -0.181639 -0.113381 11 6 0 -0.863044 -1.543064 0.272754 12 6 0 -1.380802 0.813993 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470790 -0.935637 15 6 0 0.493390 -1.361058 0.887092 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407209 -0.213507 -1.795957 18 6 0 2.658291 -0.932639 1.062049 19 6 0 -5.260553 -0.968903 0.133980 20 6 0 -4.733963 -0.399597 -2.159411 21 6 0 -3.286109 2.421691 1.449401 22 6 0 2.398954 -1.179838 2.382894 23 6 0 -5.637168 -0.774499 -1.182768 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976477 3.597024 -0.247309 26 6 0 5.120962 -0.529028 1.253718 27 6 0 4.036779 -0.265065 -0.881358 28 6 0 6.332990 -0.185534 0.687571 29 6 0 5.244112 0.079052 -1.459193 30 6 0 6.400926 0.121001 -0.675746 31 6 0 7.650914 0.474432 -1.265732 32 1 0 -1.516424 -1.984726 1.025780 33 1 0 -0.338449 1.115718 1.144998 34 1 0 -1.705065 0.377083 1.998844 35 1 0 -0.101382 -2.047754 -1.676947 36 1 0 -1.756110 -2.607119 -1.386234 37 1 0 -0.393850 -3.444479 -0.632685 38 1 0 -1.026627 1.259003 -1.300810 39 1 0 -2.679435 0.074239 -2.539686 40 1 0 -5.971772 -1.258460 0.891818 41 1 0 -5.066950 -0.258613 -3.176644 42 1 0 -3.653573 1.968075 2.354597 43 1 0 3.073659 -1.158539 3.221167 44 1 0 -3.098460 4.356341 -1.001374 45 1 0 5.086124 -0.769491 2.306677 46 1 0 3.136950 -0.299102 -1.476897 47 1 0 7.227883 -0.155290 1.291829 48 1 0 5.297885 0.315979 -2.511878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941242 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075636 4.858664 7 N 5.852332 4.488278 6.284075 2.841198 1.350203 8 N 7.008611 4.511303 5.880412 4.799394 2.183568 9 N 9.328522 12.824188 15.686245 9.474883 11.222087 10 C 3.786704 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141136 6.358590 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251645 9.921463 4.310583 5.664622 19 C 6.520856 2.334088 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399155 5.780879 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029222 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066702 5.110274 6.665810 25 C 6.972062 4.996821 6.157807 4.057100 2.083985 26 C 4.692450 8.701978 12.365236 6.453808 7.744156 27 C 4.963108 8.060326 11.000009 4.866421 6.835405 28 C 6.063483 9.975021 13.459733 7.382063 8.796497 29 C 6.277298 9.418560 12.211551 6.036953 8.005046 30 C 6.748449 10.301277 13.393918 7.206402 8.916892 31 C 8.171240 11.689610 14.646414 8.435240 10.171803 32 H 2.788484 2.392173 6.060766 3.295981 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072517 34 H 3.184644 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910478 2.510323 5.181337 36 H 4.820733 3.960550 5.425674 3.092405 5.111953 37 H 3.909483 4.667873 7.042321 3.831149 5.900324 38 H 5.131468 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329412 3.892373 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990561 5.848290 4.863873 2.123803 43 H 2.442527 6.799811 11.062867 6.058481 6.586718 44 H 7.925303 5.990113 6.566872 4.655659 3.121571 45 H 4.421452 8.664844 12.603459 6.928702 7.922301 46 H 4.892315 7.451890 10.081791 3.977706 6.233447 47 H 6.760436 10.823886 14.448623 8.405973 9.670278 48 H 7.097882 9.900887 12.327874 6.218398 8.362582 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926609 13.013933 0.000000 10 C 3.206095 2.955354 4.401925 10.343956 0.000000 11 C 2.479771 4.452520 5.824829 10.010089 1.553492 12 C 3.578129 2.420345 3.594050 10.431966 1.543457 13 C 4.636089 3.281087 4.147201 11.760158 1.526418 14 C 2.980687 5.377076 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245449 12.876868 2.557954 17 C 5.434112 3.598613 4.517762 12.113410 2.540567 18 C 1.375796 6.064687 7.816651 6.845032 4.389746 19 C 6.826810 4.960227 4.705506 14.159722 3.846174 20 C 6.768904 4.565713 4.953672 13.457327 3.829719 21 C 6.083206 2.197313 1.321075 12.483456 3.520754 22 C 2.309340 6.452521 7.902710 7.752305 4.739244 23 C 7.345144 5.140580 5.021290 14.397194 4.310287 24 C 2.448479 6.838363 8.750754 5.378756 5.505763 25 C 6.509439 1.320305 1.352107 12.076914 4.057656 26 C 3.734520 7.966518 9.785626 4.820135 6.773409 27 C 2.820505 6.748607 8.843683 4.820528 5.594319 28 C 4.865265 8.865827 10.773459 3.501910 7.877762 29 C 4.201956 7.785109 9.922408 3.501764 6.885890 30 C 5.056012 8.788106 10.840049 2.586259 7.930630 31 C 6.448484 9.941485 12.019030 1.159561 9.250397 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464433 2.150590 34 H 3.977661 3.295389 3.911184 11.033761 2.194109 35 H 2.727812 5.317392 7.084550 9.207433 2.809683 36 H 4.013310 5.451974 6.765730 10.959599 2.750763 37 H 3.219191 6.383880 7.831074 10.051014 3.485416 38 H 3.790007 2.022842 4.123776 9.716383 1.926985 39 H 5.191654 3.547487 4.891096 11.394732 2.708173 40 H 7.568698 5.763568 5.187536 15.010772 4.704404 41 H 7.498566 5.172977 5.592710 13.845735 4.699414 42 H 6.386689 3.221632 2.148601 13.040674 3.915747 43 H 3.348696 7.281797 8.626852 7.722535 5.747002 44 H 7.239510 2.096557 2.144254 12.324744 4.891243 45 H 4.094888 8.304296 9.957549 5.620081 7.044949 46 H 2.438861 6.064809 8.217696 5.637022 4.838482 47 H 5.828489 9.780630 11.619464 3.483735 8.844218 48 H 4.828515 7.984540 10.186970 3.483564 7.229478 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473601 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919799 5.544064 6.993841 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641863 8.275828 6.581783 4.716048 27 C 5.193603 5.855061 7.017643 5.293043 4.109041 28 C 7.334702 7.787171 9.377773 7.640237 5.960083 29 C 6.551965 7.125573 8.283562 6.557375 5.490749 30 C 7.512258 8.002928 9.385562 7.633562 6.287921 31 C 8.883958 9.332429 10.683378 8.931429 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736588 39 H 3.718167 3.897219 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516703 43 H 4.933420 5.329692 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773761 8.533713 6.910399 4.843385 46 H 4.539677 5.299314 6.185986 4.506486 3.701973 47 H 8.272093 8.666194 10.353237 8.623273 6.853545 48 H 7.011937 7.590001 8.540419 6.864703 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182258 6.836480 4.138223 4.804110 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715188 1.466500 9.231240 9.083486 25 C 4.525719 4.135697 7.347304 5.119577 4.766327 26 C 9.090069 9.062548 2.502876 10.450989 10.430041 27 C 8.091681 7.500140 2.474412 9.379055 8.864391 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407529 8.662815 3.750553 10.676348 10.014060 30 C 10.429322 9.877565 4.258804 11.740258 11.245357 31 C 11.772188 11.092181 5.685482 13.067073 12.447802 32 H 2.762475 3.830729 4.305397 3.980667 4.796941 33 H 4.117804 4.453465 3.630853 5.440121 5.704020 34 H 2.948164 4.200787 4.651003 4.234488 5.202744 35 H 4.557932 3.782475 4.044920 5.573188 4.940648 36 H 3.381483 2.936559 5.318356 4.156431 3.786630 37 H 4.560221 4.568667 4.300817 5.513715 5.517135 38 H 3.949353 2.842645 4.895408 4.994829 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353146 4.695434 7.065724 4.017383 5.210507 43 H 7.544012 8.250229 2.210283 8.889645 9.512391 44 H 5.393264 4.648677 8.085246 5.858489 5.160898 45 H 9.206321 9.448674 2.733147 10.574219 10.794299 46 H 7.338051 6.552492 2.660212 8.576807 7.901089 47 H 11.206757 11.074430 4.640932 12.568358 12.452169 48 H 9.750081 8.750518 4.615134 10.960479 10.063512 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761451 8.800994 0.000000 24 C 7.896176 2.531850 9.738078 0.000000 25 C 2.087128 7.657130 5.202362 8.122381 0.000000 26 C 8.912008 3.017934 11.033317 1.399095 9.211184 27 C 8.140994 3.764920 9.692038 1.398718 8.031407 28 C 9.995253 4.397659 12.129704 2.417545 10.091973 29 C 9.311958 4.943821 10.918206 2.418290 9.023462 30 C 10.180770 5.202235 12.081999 2.792497 10.010094 31 C 11.436007 6.605465 13.346903 4.219195 11.123363 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661796 3.880025 34 H 2.642350 4.406185 5.187507 5.937288 4.126708 35 H 6.316049 4.846367 5.701781 4.825974 6.494116 36 H 5.972491 5.788611 4.296801 6.344104 6.424783 37 H 6.863832 4.692768 5.909633 5.329511 7.510076 38 H 3.744431 5.590369 5.040452 5.599361 3.221509 39 H 4.668125 7.182934 3.363000 7.318871 4.213459 40 H 4.589901 8.502854 2.156405 9.959577 5.817656 41 H 5.635221 9.353975 2.137014 9.740754 5.274184 42 H 1.077115 6.822261 4.895846 8.238263 3.143541 43 H 7.510250 1.076282 9.768349 2.937915 8.440963 44 H 3.128000 8.504359 5.727431 8.732401 1.077059 45 H 9.000714 2.719390 11.276757 2.156605 9.518132 46 H 7.564497 4.027198 8.791909 2.139454 7.352936 47 H 10.826343 5.055560 13.115509 3.397028 10.980790 48 H 9.685593 5.882182 11.069375 3.398071 9.184693 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702822 5.015505 6.812532 6.246717 7.051507 34 H 6.926103 6.455749 8.163719 7.767748 8.539679 35 H 6.178042 4.575513 7.103517 5.757172 6.927187 36 H 7.653883 6.268786 8.694727 7.498263 8.630451 37 H 6.517018 5.459028 7.590400 6.699627 7.673558 38 H 6.893150 5.304413 7.759143 6.382753 7.540179 39 H 8.694828 6.926233 9.576349 7.996880 9.269812 40 H 11.122580 10.212838 12.353139 11.537428 12.547662 41 H 11.112821 9.388624 12.037281 10.458569 11.743543 42 H 9.189120 8.637119 10.351254 9.863174 10.662440 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824010 8.501966 10.603463 9.386337 10.405887 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369754 3.318823 0.000000 34 H 9.909656 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970888 2.478217 4.894754 4.821677 1.768294 38 H 8.713008 4.021778 2.544818 3.482209 3.454301 39 H 10.416296 4.278374 4.487960 4.651813 3.448699 40 H 13.900917 4.516141 6.118427 4.701626 6.456238 41 H 12.881499 5.765941 6.551649 6.204197 5.486983 42 H 11.963661 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596216 5.166083 5.904499 44 H 11.431892 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834554 5.859138 6.894175 6.664341 46 H 4.584628 5.546044 4.577602 5.998593 3.685729 47 H 2.667699 8.937590 7.673747 8.976684 8.131001 48 H 2.667345 8.015178 6.766135 8.330166 5.952851 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061481 4.608897 2.381229 0.000000 40 H 4.977972 6.181909 5.966548 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337562 4.233709 43 H 6.830315 5.665803 6.565450 8.234395 9.341075 44 H 7.102098 8.264602 3.738403 4.569286 6.585293 45 H 7.989408 6.769456 7.382038 9.192553 11.158762 46 H 5.410841 4.803399 4.449053 5.924461 9.460443 47 H 9.689975 8.521346 8.766923 10.624883 13.251712 48 H 7.718188 7.075893 6.508105 7.981031 11.877254 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392852 7.468756 0.000000 44 H 5.468506 4.156261 9.291868 0.000000 45 H 11.550443 9.158541 2.244474 10.208074 0.000000 46 H 8.378232 8.119830 4.776446 7.796128 4.282053 47 H 13.082082 11.137515 4.688969 11.499868 2.448324 48 H 10.402014 10.321851 6.323700 9.439532 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192306893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794143645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3054. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1278 574. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000513 -0.000003254 -0.000002009 2 9 0.000000412 -0.000003360 -0.000000809 3 9 0.000000118 -0.000000000 -0.000000536 4 8 -0.000000246 0.000001384 0.000000639 5 7 -0.000000569 -0.000001779 0.000003084 6 7 0.000000149 0.000000060 -0.000001185 7 7 -0.000000724 -0.000000050 0.000003820 8 7 -0.000000832 -0.000002245 0.000005132 9 7 -0.000000327 0.000004855 0.000000335 10 6 0.000000041 -0.000000320 0.000000008 11 6 0.000000521 -0.000000659 -0.000001768 12 6 -0.000000076 -0.000001933 0.000001302 13 6 0.000000082 -0.000000186 -0.000000113 14 6 0.000000603 0.000001053 -0.000003066 15 6 0.000000573 -0.000000987 -0.000001887 16 6 0.000000230 -0.000001719 -0.000000549 17 6 -0.000000128 0.000001406 0.000000130 18 6 0.000000368 -0.000000589 -0.000001642 19 6 0.000000242 -0.000001718 -0.000000699 20 6 -0.000000121 0.000001501 0.000000010 21 6 -0.000000796 -0.000002758 0.000003578 22 6 0.000000579 -0.000002485 -0.000001621 23 6 0.000000101 -0.000000071 -0.000000383 24 6 0.000000209 0.000000496 -0.000000951 25 6 -0.000001229 -0.000000591 0.000005214 26 6 0.000000171 -0.000000204 -0.000001071 27 6 -0.000000038 0.000002341 -0.000000511 28 6 0.000000097 0.000000910 -0.000000762 29 6 -0.000000108 0.000003483 -0.000000191 30 6 -0.000000016 0.000002779 -0.000000343 31 6 -0.000000540 0.000003822 0.000000208 32 1 0.000000640 -0.000001813 -0.000002397 33 1 -0.000000252 -0.000001622 0.000001648 34 1 0.000000022 -0.000003151 0.000000809 35 1 0.000000400 0.000002184 -0.000002578 36 1 0.000000602 0.000001322 -0.000003196 37 1 0.000000907 0.000000733 -0.000004432 38 1 -0.000000525 0.000001431 0.000001903 39 1 -0.000000271 0.000002614 0.000000463 40 1 0.000000421 -0.000002930 -0.000001012 41 1 -0.000000229 0.000002760 0.000000246 42 1 -0.000000375 -0.000004214 0.000003064 43 1 0.000000648 -0.000003410 -0.000001612 44 1 -0.000001361 0.000000410 0.000006230 45 1 0.000000409 -0.000001625 -0.000001342 46 1 -0.000000066 0.000002894 -0.000000542 47 1 0.000000129 0.000000345 -0.000000716 48 1 -0.000000355 0.000004891 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000042 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= -4.46D-11 DEPred=-1.02D-12 R= 4.35D+01 Trust test= 4.35D+01 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00242 0.00327 0.00376 0.00632 Eigenvalues --- 0.00842 0.01005 0.01302 0.01469 0.01613 Eigenvalues --- 0.01780 0.01873 0.01947 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02211 0.02231 0.02235 Eigenvalues --- 0.02240 0.02244 0.02256 0.02285 0.02290 Eigenvalues --- 0.02302 0.02317 0.02321 0.02334 0.02510 Eigenvalues --- 0.02545 0.02627 0.02775 0.03305 0.04044 Eigenvalues --- 0.04940 0.05000 0.05233 0.05535 0.05672 Eigenvalues --- 0.05719 0.05767 0.06016 0.06558 0.06594 Eigenvalues --- 0.07647 0.08327 0.08697 0.09362 0.12660 Eigenvalues --- 0.14803 0.15363 0.15577 0.15986 0.15996 Eigenvalues --- 0.16001 0.16003 0.16006 0.16013 0.16014 Eigenvalues --- 0.16030 0.16063 0.16095 0.16604 0.17393 Eigenvalues --- 0.18200 0.20090 0.20440 0.21932 0.22172 Eigenvalues --- 0.22768 0.22866 0.23121 0.24039 0.24128 Eigenvalues --- 0.24352 0.24599 0.24764 0.24965 0.25085 Eigenvalues --- 0.25289 0.25908 0.27099 0.27297 0.27830 Eigenvalues --- 0.28660 0.29513 0.29960 0.30608 0.32120 Eigenvalues --- 0.33399 0.33792 0.34400 0.34889 0.35005 Eigenvalues --- 0.35025 0.35063 0.35364 0.35561 0.35888 Eigenvalues --- 0.35936 0.35955 0.35983 0.36024 0.36071 Eigenvalues --- 0.36153 0.36354 0.36543 0.36566 0.37040 Eigenvalues --- 0.37769 0.41883 0.42784 0.43045 0.43310 Eigenvalues --- 0.43674 0.45005 0.45498 0.46398 0.47052 Eigenvalues --- 0.47190 0.47479 0.48020 0.48302 0.48485 Eigenvalues --- 0.48730 0.49935 0.50464 0.51615 0.52571 Eigenvalues --- 0.53541 0.53810 0.56118 0.57459 0.61780 Eigenvalues --- 0.65769 0.66831 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.78580708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.77900938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64390 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88403 A21 1.92841 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-0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-2.715229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746642 -1.564524 2.599867 2 9 0 -3.557531 -0.954953 1.730061 3 9 0 -6.923264 -0.957184 -1.512530 4 8 0 -0.782772 0.322834 -1.210362 5 7 0 -2.190318 1.985960 0.815399 6 7 0 1.565142 -1.041405 0.233810 7 7 0 -1.982444 2.729221 -0.292481 8 7 0 -3.806109 3.454689 0.810779 9 7 0 8.666788 0.761350 -1.745582 10 6 0 -1.503945 -0.181638 -0.113368 11 6 0 -0.863043 -1.543060 0.272784 12 6 0 -1.380809 0.814005 1.059573 13 6 0 -2.968583 -0.394122 -0.487051 14 6 0 -0.774474 -2.470800 -0.935595 15 6 0 0.493392 -1.361048 0.887118 16 6 0 -3.929601 -0.772992 0.443070 17 6 0 -3.407194 -0.213523 -1.795958 18 6 0 2.658295 -0.932635 1.062062 19 6 0 -5.260551 -0.968907 0.133972 20 6 0 -4.733945 -0.399618 -2.159420 21 6 0 -3.286133 2.421695 1.449360 22 6 0 2.398963 -1.179822 2.382911 23 6 0 -5.637156 -0.774515 -1.182779 24 6 0 3.955673 -0.572923 0.480651 25 6 0 -2.976472 3.597021 -0.247350 26 6 0 5.120989 -0.529147 1.253689 27 6 0 4.036747 -0.264947 -0.881329 28 6 0 6.333012 -0.185650 0.687534 29 6 0 5.244076 0.079173 -1.459171 30 6 0 6.400917 0.121006 -0.675758 31 6 0 7.650900 0.474440 -1.265752 32 1 0 -1.516424 -1.984711 1.025816 33 1 0 -0.338456 1.115732 1.145005 34 1 0 -1.705078 0.377105 1.998851 35 1 0 -0.101386 -2.047772 -1.676912 36 1 0 -1.756112 -2.607137 -1.386188 37 1 0 -0.393849 -3.444485 -0.632632 38 1 0 -1.026612 1.258995 -1.300805 39 1 0 -2.679415 0.074219 -2.539684 40 1 0 -5.971773 -1.258459 0.891808 41 1 0 -5.066925 -0.258644 -3.176656 42 1 0 -3.653613 1.968080 2.354550 43 1 0 3.073671 -1.158511 3.221181 44 1 0 -3.098445 4.356334 -1.001421 45 1 0 5.086175 -0.769713 2.306625 46 1 0 3.136898 -0.298895 -1.476841 47 1 0 7.227927 -0.155500 1.291764 48 1 0 5.297825 0.316194 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433288 0.000000 3 F 8.723998 4.673603 0.000000 4 O 4.518747 4.240061 6.279760 0.000000 5 N 4.941254 3.369696 6.040044 2.975043 0.000000 6 N 2.557699 5.337417 8.666593 3.075627 4.858669 7 N 5.852336 4.488287 6.284091 2.841200 1.350203 8 N 7.008629 4.511299 5.880395 4.799385 2.183568 9 N 9.328522 12.824186 15.686216 9.474858 11.222077 10 C 3.786709 2.865914 5.650499 1.406407 2.456052 11 C 2.829640 3.119261 6.344831 2.384895 3.809208 12 C 3.543438 2.883902 6.361732 2.398229 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141126 6.358578 2.807126 4.993326 15 C 1.743286 4.157576 7.805652 2.977159 4.290676 16 C 5.210139 1.351995 3.580547 3.719839 3.282613 17 C 6.197002 3.606263 3.605012 2.741932 3.624596 18 C 2.533484 6.251656 9.921461 4.310575 5.664634 19 C 6.520871 2.334089 2.340026 4.850395 4.315311 20 C 7.351507 4.101269 2.349992 4.127277 4.583729 21 C 5.785921 3.399147 5.780859 4.212618 1.338874 22 C 1.710330 5.996382 10.105837 5.029217 5.791439 23 C 7.462266 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625956 11.066693 5.110261 6.665818 25 C 6.972071 4.996825 6.157810 4.057094 2.083985 26 C 4.692452 8.702008 12.365242 6.453822 7.744228 27 C 4.963105 8.060306 10.999975 4.866366 6.835335 28 C 6.063484 9.975046 13.459733 7.382070 8.796556 29 C 6.277296 9.418541 12.211513 6.036901 8.004981 30 C 6.748448 10.301278 13.393897 7.206381 8.916889 31 C 8.171239 11.689610 14.646388 8.435216 10.171796 32 H 2.788488 2.392171 6.060770 3.295982 4.032944 33 H 3.236949 3.872011 7.397240 2.524651 2.072517 34 H 3.184663 2.297436 6.429587 3.339557 2.055342 35 H 4.386744 4.974602 6.910458 2.510325 5.181336 36 H 4.820732 3.960534 5.425658 3.092416 5.111952 37 H 3.909479 4.667866 7.042311 3.831152 5.900324 38 H 5.131465 4.526949 6.302918 0.971615 2.522104 39 H 6.390488 4.478951 4.486545 2.329412 3.892370 40 H 6.938894 2.573587 2.603256 5.817675 4.983121 41 H 8.298862 5.180636 2.589067 4.749568 5.408292 42 H 5.648161 2.990543 5.848256 4.863863 2.123803 43 H 2.442528 6.799832 11.062878 6.058475 6.586734 44 H 7.925310 5.990119 6.566882 4.655655 3.121571 45 H 4.421454 8.664894 12.603480 6.928737 7.922426 46 H 4.892309 7.451846 10.081739 3.977609 6.233310 47 H 6.760439 10.823924 14.448632 8.405994 9.670372 48 H 7.097878 9.900850 12.327819 6.218323 8.362469 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028378 2.251498 0.000000 9 N 7.589551 10.926580 13.013924 0.000000 10 C 3.206093 2.955359 4.401918 10.343943 0.000000 11 C 2.479770 4.452524 5.824824 10.010084 1.553493 12 C 3.578136 2.420345 3.594050 10.431963 1.543457 13 C 4.636085 3.281097 4.147187 11.760139 1.526418 14 C 2.980685 5.377082 6.881283 10.012007 2.539380 15 C 1.295235 4.924584 6.456227 8.845343 2.526131 16 C 5.505273 4.074059 4.245439 12.876855 2.557953 17 C 5.434103 3.598624 4.517742 12.113379 2.540567 18 C 1.375796 6.064688 7.816667 6.845030 4.389747 19 C 6.826808 4.960242 4.705493 14.159705 3.846174 20 C 6.768895 4.565726 4.953650 13.457293 3.829718 21 C 6.083214 2.197314 1.321074 12.483457 3.520746 22 C 2.309340 6.452525 7.902735 7.752305 4.739248 23 C 7.345138 5.140595 5.021272 14.397167 4.310287 24 C 2.448478 6.838357 8.750766 5.378755 5.505760 25 C 6.509437 1.320305 1.352107 12.076888 4.057653 26 C 3.734516 7.966578 9.785714 4.820134 6.773431 27 C 2.820506 6.748515 8.843604 4.820528 5.594281 28 C 4.865261 8.865874 10.773535 3.501909 7.877777 29 C 4.201956 7.785019 9.922330 3.501764 6.885855 30 C 5.056009 8.788084 10.840047 2.586259 7.930619 31 C 6.448481 9.941459 12.019023 1.159561 9.250385 32 H 3.318606 4.916934 5.905588 10.905012 2.132831 33 H 3.017815 2.715218 4.196075 9.464433 2.150590 34 H 3.977673 3.295389 3.911185 11.033767 2.194110 35 H 2.727810 5.317396 7.084537 9.207429 2.809680 36 H 4.013308 5.451985 6.765714 10.959594 2.750764 37 H 3.219187 6.383885 7.831064 10.051012 3.485415 38 H 3.789996 2.022844 4.123768 9.716351 1.926986 39 H 5.191643 3.547495 4.891075 11.394695 2.708173 40 H 7.568697 5.763583 5.187527 15.010760 4.704403 41 H 7.498554 5.172990 5.592686 13.845694 4.699414 42 H 6.386701 3.221632 2.148601 13.040688 3.915734 43 H 3.348696 7.281798 8.626878 7.722535 5.747006 44 H 7.239505 2.096557 2.144253 12.324706 4.891243 45 H 4.094881 8.304413 9.957703 5.620082 7.044990 46 H 2.438865 6.064640 8.217539 5.637023 4.838412 47 H 5.828484 9.780715 11.619585 3.483734 8.844245 48 H 4.828516 7.984395 10.186832 3.483564 7.229424 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054161 0.000000 15 C 1.500150 2.876321 3.848189 2.482200 0.000000 16 C 3.166351 3.065123 1.390044 3.839023 4.483955 17 C 3.538371 3.649124 1.392205 3.573058 4.871374 18 C 3.659972 4.400581 5.861015 4.259165 2.213808 19 C 4.437003 4.368971 2.443187 4.850211 5.816258 20 C 4.712426 4.803990 2.431738 4.633029 6.126238 21 C 4.793222 2.523264 3.432105 5.994410 5.376808 22 C 3.901956 4.473616 6.137146 4.769676 2.429288 23 C 5.049899 5.066363 2.783885 5.155983 6.497085 24 C 4.919796 5.544074 6.993836 5.289799 3.574038 25 C 5.581895 3.464010 3.998342 6.491605 6.157063 26 C 6.148075 6.641921 8.275843 6.581752 4.716046 27 C 5.193601 5.855011 7.017606 5.293069 4.109040 28 C 7.334698 7.787218 9.377782 7.640210 5.960081 29 C 6.551962 7.125528 8.283526 6.557395 5.490748 30 C 7.512254 8.002929 9.385547 7.633557 6.287918 31 C 8.883953 9.332427 10.683360 8.931425 7.696349 32 H 1.090422 2.802203 2.632016 2.152651 2.108922 33 H 2.846952 1.088502 3.443956 4.169199 2.625437 34 H 2.715762 1.085484 2.893258 4.193753 3.015028 35 H 2.153177 4.161135 3.517265 1.086992 2.720221 36 H 2.163798 4.222181 2.678800 1.088685 3.432336 37 H 2.157624 4.687471 3.994392 1.088451 2.727187 38 H 3.217833 2.427932 2.676984 3.756104 3.736582 39 H 3.718168 3.897219 2.125150 3.560762 4.885660 40 H 5.153961 5.039862 3.415769 5.641019 6.465981 41 H 5.587575 5.716963 3.413996 5.323639 6.974718 42 H 4.944607 2.859107 3.758185 6.230422 5.516711 43 H 4.933421 5.329705 7.130506 5.814561 3.485214 44 H 6.436107 4.443655 4.779987 7.212138 7.011158 45 H 6.334648 6.773860 8.533746 6.910347 4.843381 46 H 4.539676 5.299209 6.185924 4.506544 3.701972 47 H 8.272088 8.666267 10.353257 8.623234 6.853543 48 H 7.011935 7.589923 8.540364 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618837 6.743557 0.000000 19 C 1.380345 2.780317 7.973128 0.000000 20 C 2.749424 1.388166 8.081291 2.420960 0.000000 21 C 3.410673 4.182238 6.836501 4.138206 4.804087 22 C 6.631682 7.218597 1.368574 7.985634 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887901 7.715175 1.466500 9.231238 9.083472 25 C 4.525721 4.135693 7.347309 5.119582 4.766325 26 C 9.090090 9.062553 2.502876 10.451005 10.430044 27 C 8.091653 7.500097 2.474411 9.379027 8.864350 28 C 10.282313 10.051872 3.768529 11.633169 11.429281 29 C 9.407500 8.662769 3.750552 10.676318 10.014015 30 C 10.429314 9.877540 4.258802 11.740247 11.245330 31 C 11.772177 11.092153 5.685480 13.067059 12.447771 32 H 2.762477 3.830735 4.305398 3.980669 4.796946 33 H 4.117804 4.453463 3.630869 5.440121 5.704019 34 H 2.948165 4.200788 4.651023 4.234490 5.202745 35 H 4.557918 3.782461 4.044916 5.573171 4.940631 36 H 3.381468 2.936558 5.318353 4.156413 3.786623 37 H 4.560214 4.568664 4.300809 5.513706 5.517130 38 H 3.949356 2.842649 4.895398 4.994834 4.151209 39 H 3.343285 1.079623 6.517475 3.859897 2.142479 40 H 2.146512 3.859150 8.637894 1.078885 3.402913 41 H 3.828901 2.159415 8.837422 3.391493 1.079592 42 H 3.353118 4.695405 7.065752 4.017351 5.210474 43 H 7.544027 8.250231 2.210283 8.889660 9.512395 44 H 5.393270 4.648678 8.085247 5.858499 5.160902 45 H 9.206360 9.448696 2.733145 10.574253 10.794317 46 H 7.337999 6.552424 2.660210 8.576758 7.901027 47 H 11.206784 11.074439 4.640931 12.568380 12.452174 48 H 9.750035 8.750454 4.615132 10.960433 10.063449 21 22 23 24 25 21 C 0.000000 22 C 6.794318 0.000000 23 C 4.761431 8.801001 0.000000 24 C 7.896194 2.531850 9.738070 0.000000 25 C 2.087128 7.657141 5.202365 8.122380 0.000000 26 C 8.912096 3.017938 11.033325 1.399094 9.211257 27 C 8.140929 3.764916 9.692003 1.398718 8.031312 28 C 9.995328 4.397662 12.129706 2.417545 10.092032 29 C 9.311897 4.943818 10.918168 2.418289 9.023369 30 C 10.180777 5.202234 12.081979 2.792497 10.010077 31 C 11.436010 6.605465 13.346879 4.219194 11.123340 32 H 4.767355 4.221351 4.829379 5.677516 5.908335 33 H 3.238359 3.780932 6.088336 4.661809 3.880022 34 H 2.642352 4.406209 5.187508 5.937304 4.126708 35 H 6.316037 4.846364 5.701763 4.825970 6.494110 36 H 5.972474 5.788608 4.296787 6.344100 6.424781 37 H 6.863823 4.692760 5.909625 5.329504 7.510073 38 H 3.744424 5.590363 5.040457 5.599346 3.221504 39 H 4.668106 7.182930 3.363000 7.318853 4.213451 40 H 4.589887 8.502870 2.156405 9.959578 5.817663 41 H 5.635198 9.353975 2.137014 9.740736 5.274181 42 H 1.077115 6.822299 4.895812 8.238290 3.143541 43 H 7.510282 1.076282 9.768359 2.937915 8.440973 44 H 3.128000 8.504365 5.727439 8.732393 1.077059 45 H 9.000863 2.719397 11.276781 2.156604 9.518268 46 H 7.564363 4.027191 8.791854 2.139453 7.352762 47 H 10.826459 5.055564 13.115521 3.397027 10.980895 48 H 9.685481 5.882178 11.069320 3.398071 9.184537 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426698 32 H 6.798959 6.118210 8.060068 7.492605 8.367418 33 H 5.702892 5.015447 6.812589 6.246668 7.051511 34 H 6.926164 6.455712 8.163770 7.767717 8.539688 35 H 6.178013 4.575539 7.103491 5.757193 6.927182 36 H 7.653856 6.268808 8.694703 7.498281 8.630446 37 H 6.516966 5.459074 7.590356 6.699667 7.673554 38 H 6.893177 5.304335 7.759160 6.382679 7.540152 39 H 8.694828 6.926183 9.576341 7.996827 9.269781 40 H 11.122600 10.212814 12.353153 11.537402 12.547655 41 H 11.112818 9.388579 12.037270 10.458519 11.743510 42 H 9.189215 8.637069 10.351337 9.863129 10.662458 43 H 2.908373 4.307733 4.241360 5.305489 5.281464 44 H 9.824080 8.501861 10.603517 9.386230 10.405861 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369756 3.318819 0.000000 34 H 9.909663 2.561360 1.772647 0.000000 35 H 8.162630 3.051401 4.245843 4.686480 0.000000 36 H 9.899621 2.502524 4.719793 4.512959 1.770743 37 H 8.970886 2.478218 4.894757 4.821678 1.768294 38 H 8.712977 4.021779 2.544812 3.482208 3.454303 39 H 10.416261 4.278379 4.487958 4.651814 3.448690 40 H 13.900907 4.516142 6.118428 4.701628 6.456221 41 H 12.881461 5.765947 6.551647 6.204198 5.486966 42 H 11.963676 4.685901 3.630394 2.540573 6.708061 43 H 6.614387 5.154727 4.596227 5.166106 5.904498 44 H 11.431859 6.842612 4.767199 5.174685 7.102903 45 H 4.570296 6.834545 5.859257 6.894275 6.664292 46 H 4.584628 5.546050 4.577481 5.998512 3.685794 47 H 2.667699 8.937584 7.673834 8.976760 8.130963 48 H 2.667345 8.015181 6.766049 8.330106 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935281 4.792658 0.000000 39 H 3.061488 4.608898 2.381233 0.000000 40 H 4.977951 6.181898 5.966552 4.938703 0.000000 41 H 4.436517 6.201555 4.705972 2.493338 4.286115 42 H 6.206951 6.988933 4.556923 5.337536 4.233680 43 H 6.830313 5.665797 6.565441 8.234391 9.341094 44 H 7.102101 8.264601 3.738400 4.569283 6.585305 45 H 7.989361 6.769365 7.382098 9.192569 11.158799 46 H 5.410891 4.803498 4.448913 5.924386 9.460399 47 H 9.689939 8.521279 8.766962 10.624886 13.251738 48 H 7.718224 7.075964 6.507994 7.980958 11.877212 41 42 43 44 45 41 H 0.000000 42 H 6.127805 0.000000 43 H 10.392853 7.468800 0.000000 44 H 5.468508 4.156261 9.291873 0.000000 45 H 11.550455 9.158695 2.244493 10.208209 0.000000 46 H 8.378168 8.119715 4.776437 7.795941 4.282052 47 H 13.082080 11.137639 4.688979 11.499970 2.448326 48 H 10.401946 10.321758 6.323694 9.439356 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197808787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799645344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000001 0.000003 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000797 -0.000003257 -0.000002148 2 9 0.000000317 -0.000003309 -0.000000892 3 9 0.000000190 0.000000015 -0.000000462 4 8 -0.000000134 0.000001360 0.000000575 5 7 -0.000000444 -0.000001730 0.000002738 6 7 0.000000661 0.000000403 -0.000001728 7 7 -0.000001026 -0.000000508 0.000004041 8 7 -0.000001129 -0.000002120 0.000005012 9 7 -0.000000516 0.000004833 0.000000404 10 6 0.000000097 -0.000000236 -0.000000012 11 6 0.000000188 -0.000000376 -0.000001892 12 6 -0.000000255 -0.000001492 0.000001494 13 6 -0.000000124 -0.000000243 -0.000000296 14 6 0.000000632 0.000000777 -0.000003256 15 6 0.000000348 -0.000001141 -0.000001344 16 6 0.000000093 -0.000001858 -0.000000332 17 6 -0.000000103 0.000001404 0.000000195 18 6 -0.000000033 -0.000000881 -0.000000865 19 6 0.000000505 -0.000001671 -0.000000547 20 6 -0.000000128 0.000001460 0.000000070 21 6 -0.000000218 -0.000003123 0.000003777 22 6 0.000000505 -0.000002505 -0.000001576 23 6 -0.000000021 -0.000000020 -0.000000681 24 6 0.000000249 0.000000514 -0.000000975 25 6 -0.000000989 -0.000000370 0.000005267 26 6 0.000000546 -0.000000164 -0.000000899 27 6 0.000000032 0.000002417 -0.000001087 28 6 -0.000000017 0.000000895 -0.000000478 29 6 -0.000000237 0.000003393 -0.000000144 30 6 -0.000000223 0.000002794 -0.000000414 31 6 -0.000000099 0.000003891 0.000000036 32 1 0.000000656 -0.000001810 -0.000002332 33 1 -0.000000220 -0.000001651 0.000001716 34 1 0.000000026 -0.000003279 0.000000693 35 1 0.000000459 0.000002246 -0.000002633 36 1 0.000000642 0.000001358 -0.000003140 37 1 0.000000913 0.000000732 -0.000004411 38 1 -0.000000570 0.000001368 0.000001950 39 1 -0.000000270 0.000002596 0.000000510 40 1 0.000000380 -0.000002927 -0.000001006 41 1 -0.000000259 0.000002760 0.000000228 42 1 -0.000000438 -0.000004142 0.000003084 43 1 0.000000504 -0.000003361 -0.000001849 44 1 -0.000001381 0.000000451 0.000006168 45 1 0.000000399 -0.000001580 -0.000001376 46 1 -0.000000077 0.000002831 -0.000000519 47 1 0.000000128 0.000000398 -0.000000713 48 1 -0.000000355 0.000004856 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006168 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000088 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= 2.05D-11 DEPred=-2.72D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00236 0.00330 0.00376 0.00632 Eigenvalues --- 0.00836 0.01003 0.01310 0.01462 0.01613 Eigenvalues --- 0.01758 0.01873 0.01957 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02235 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02288 Eigenvalues --- 0.02305 0.02317 0.02321 0.02335 0.02512 Eigenvalues --- 0.02546 0.02630 0.02782 0.03309 0.04049 Eigenvalues --- 0.04936 0.05023 0.05231 0.05528 0.05668 Eigenvalues --- 0.05684 0.05754 0.06012 0.06525 0.06601 Eigenvalues --- 0.07644 0.08320 0.08663 0.09375 0.12593 Eigenvalues --- 0.14769 0.15352 0.15584 0.15980 0.15993 Eigenvalues --- 0.15999 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16027 0.16061 0.16095 0.16540 0.17396 Eigenvalues --- 0.18222 0.20128 0.20570 0.21934 0.22168 Eigenvalues --- 0.22793 0.22872 0.23099 0.24009 0.24073 Eigenvalues --- 0.24340 0.24639 0.24766 0.24972 0.25087 Eigenvalues --- 0.25288 0.25905 0.27121 0.27191 0.27851 Eigenvalues --- 0.28694 0.29513 0.29984 0.30850 0.32174 Eigenvalues --- 0.33323 0.33733 0.34404 0.34916 0.35007 Eigenvalues --- 0.35054 0.35080 0.35374 0.35577 0.35888 Eigenvalues --- 0.35937 0.35954 0.35989 0.36037 0.36068 Eigenvalues --- 0.36149 0.36362 0.36511 0.36572 0.37038 Eigenvalues --- 0.37803 0.41818 0.42804 0.43056 0.43317 Eigenvalues --- 0.43683 0.45013 0.45565 0.46463 0.46941 Eigenvalues --- 0.47169 0.47477 0.47970 0.48276 0.48458 Eigenvalues --- 0.48771 0.49937 0.50326 0.51628 0.52552 Eigenvalues --- 0.53557 0.53813 0.56124 0.57466 0.61834 Eigenvalues --- 0.65768 0.66966 1.28744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-9.64204482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40308 0.59692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 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0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 0.00000 -0.00001 0.00000 -0.00001 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D89 -3.06964 -0.00000 -0.00006 0.00000 -0.00006 -3.06970 D90 0.07166 -0.00000 -0.00006 0.00000 -0.00006 0.07160 D91 0.07398 -0.00000 -0.00007 0.00000 -0.00007 0.07392 D92 -3.06791 -0.00000 -0.00007 0.00000 -0.00007 -3.06797 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00001 -0.00000 -0.00001 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 -0.00001 0.00000 -0.00001 -3.13386 D105 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13453 0.00000 0.00001 -0.00000 0.00001 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.120993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564537 2.599851 2 9 0 -3.557527 -0.954962 1.730058 3 9 0 -6.923273 -0.957172 -1.512520 4 8 0 -0.782778 0.322839 -1.210370 5 7 0 -2.190316 1.985953 0.815407 6 7 0 1.565143 -1.041405 0.233798 7 7 0 -1.982457 2.729216 -0.292475 8 7 0 -3.806098 3.454694 0.810819 9 7 0 8.666799 0.761342 -1.745567 10 6 0 -1.503947 -0.181638 -0.113376 11 6 0 -0.863043 -1.543062 0.272766 12 6 0 -1.380806 0.813998 1.059571 13 6 0 -2.968587 -0.394120 -0.487054 14 6 0 -0.774472 -2.470794 -0.935620 15 6 0 0.493391 -1.361053 0.887103 16 6 0 -3.929601 -0.772994 0.443069 17 6 0 -3.407203 -0.213515 -1.795958 18 6 0 2.658292 -0.932636 1.062055 19 6 0 -5.260552 -0.968905 0.133975 20 6 0 -4.733955 -0.399607 -2.159416 21 6 0 -3.286116 2.421695 1.449389 22 6 0 2.398957 -1.179830 2.382902 23 6 0 -5.637163 -0.774506 -1.182774 24 6 0 3.955673 -0.572923 0.480649 25 6 0 -2.976478 3.597023 -0.247324 26 6 0 5.120974 -0.529077 1.253706 27 6 0 4.036766 -0.265017 -0.881346 28 6 0 6.333000 -0.185582 0.687556 29 6 0 5.244098 0.079100 -1.459184 30 6 0 6.400923 0.121002 -0.675751 31 6 0 7.650909 0.474433 -1.265740 32 1 0 -1.516423 -1.984719 1.025794 33 1 0 -0.338453 1.115724 1.145001 34 1 0 -1.705072 0.377091 1.998846 35 1 0 -0.101382 -2.047761 -1.676933 36 1 0 -1.756110 -2.607127 -1.386216 37 1 0 -0.393848 -3.444481 -0.632663 38 1 0 -1.026624 1.258999 -1.300810 39 1 0 -2.679426 0.074230 -2.539686 40 1 0 -5.971773 -1.258460 0.891812 41 1 0 -5.066939 -0.258627 -3.176651 42 1 0 -3.653584 1.968082 2.354584 43 1 0 3.073664 -1.158525 3.221173 44 1 0 -3.098459 4.356337 -1.001392 45 1 0 5.086145 -0.769581 2.306656 46 1 0 3.136929 -0.299017 -1.476874 47 1 0 7.227902 -0.155377 1.291802 48 1 0 5.297861 0.316066 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518748 4.240062 6.279761 0.000000 5 N 4.941246 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337416 8.666598 3.075633 4.858666 7 N 5.852334 4.488279 6.284077 2.841198 1.350203 8 N 7.008617 4.511302 5.880411 4.799393 2.183568 9 N 9.328522 12.824188 15.686234 9.474873 11.222085 10 C 3.786706 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141133 6.358586 2.807123 4.993326 15 C 1.743286 4.157574 7.805652 2.977162 4.290673 16 C 5.210130 1.351995 3.580547 3.719840 3.282612 17 C 6.196998 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251651 9.921463 4.310580 5.664627 19 C 6.520863 2.334088 2.340026 4.850395 4.315309 20 C 7.351502 4.101269 2.349992 4.127277 4.583730 21 C 5.785906 3.399154 5.780878 4.212626 1.338873 22 C 1.710330 5.996372 10.105833 5.029221 5.791429 23 C 7.462259 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625952 11.066699 5.110270 6.665815 25 C 6.972065 4.996821 6.157808 4.057099 2.083985 26 C 4.692451 8.701992 12.365239 6.453814 7.744187 27 C 4.963107 8.060319 10.999996 4.866399 6.835378 28 C 6.063483 9.975032 13.459734 7.382067 8.796523 29 C 6.277297 9.418554 12.211536 6.036933 8.005021 30 C 6.748448 10.301279 13.393910 7.206394 8.916893 31 C 8.171240 11.689611 14.646404 8.435231 10.171803 32 H 2.788485 2.392173 6.060768 3.295982 4.032944 33 H 3.236944 3.872011 7.397240 2.524652 2.072517 34 H 3.184651 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974609 6.910471 2.510324 5.181337 36 H 4.820732 3.960544 5.425668 3.092410 5.111953 37 H 3.909481 4.667871 7.042318 3.831151 5.900324 38 H 5.131468 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938885 2.573587 2.603255 5.817675 4.983119 41 H 8.298858 5.180637 2.589067 4.749568 5.408293 42 H 5.648141 2.990559 5.848288 4.863872 2.123803 43 H 2.442527 6.799820 11.062872 6.058479 6.586724 44 H 7.925306 5.990114 6.566874 4.655658 3.121571 45 H 4.421453 8.664866 12.603468 6.928717 7.922353 46 H 4.892312 7.451873 10.081770 3.977667 6.233392 47 H 6.760437 10.823903 14.448627 8.405983 9.670319 48 H 7.097880 9.900873 12.327852 6.218368 8.362538 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028376 2.251498 0.000000 9 N 7.589552 10.926602 13.013931 0.000000 10 C 3.206094 2.955354 4.401925 10.343952 0.000000 11 C 2.479771 4.452521 5.824829 10.010086 1.553492 12 C 3.578132 2.420345 3.594050 10.431966 1.543457 13 C 4.636088 3.281088 4.147200 11.760151 1.526418 14 C 2.980686 5.377077 6.881294 10.012008 2.539380 15 C 1.295235 4.924583 6.456225 8.845344 2.526131 16 C 5.505275 4.074048 4.245448 12.876863 2.557954 17 C 5.434108 3.598614 4.517760 12.113398 2.540567 18 C 1.375796 6.064690 7.816657 6.845031 4.389747 19 C 6.826810 4.960228 4.705505 14.159716 3.846174 20 C 6.768901 4.565714 4.953670 13.457314 3.829718 21 C 6.083209 2.197313 1.321075 12.483457 3.520753 22 C 2.309340 6.452524 7.902719 7.752305 4.739246 23 C 7.345142 5.140582 5.021289 14.397183 4.310287 24 C 2.448478 6.838364 8.750759 5.378755 5.505763 25 C 6.509439 1.320305 1.352107 12.076908 4.057655 26 C 3.734518 7.966547 9.785662 4.820134 6.773419 27 C 2.820505 6.748573 8.843652 4.820528 5.594304 28 C 4.865263 8.865851 10.773490 3.501909 7.877769 29 C 4.201956 7.785076 9.922378 3.501764 6.885877 30 C 5.056010 8.788102 10.840049 2.586259 7.930626 31 C 6.448483 9.941480 12.019029 1.159561 9.250393 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017809 2.715224 4.196072 9.464435 2.150590 34 H 3.977666 3.295389 3.911184 11.033765 2.194109 35 H 2.727811 5.317393 7.084549 9.207430 2.809682 36 H 4.013309 5.451977 6.765728 10.959595 2.750764 37 H 3.219189 6.383881 7.831073 10.051011 3.485416 38 H 3.790004 2.022842 4.123775 9.716374 1.926985 39 H 5.191649 3.547488 4.891094 11.394717 2.708172 40 H 7.568698 5.763570 5.187535 15.010768 4.704404 41 H 7.498561 5.172979 5.592708 13.845718 4.699414 42 H 6.386693 3.221632 2.148601 13.040678 3.915745 43 H 3.348696 7.281800 8.626860 7.722536 5.747004 44 H 7.239509 2.096557 2.144254 12.324734 4.891244 45 H 4.094886 8.304348 9.957611 5.620081 7.044967 46 H 2.438863 6.064743 8.217634 5.637022 4.838454 47 H 5.828487 9.780670 11.619513 3.483735 8.844230 48 H 4.828515 7.984485 10.186916 3.483564 7.229456 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876318 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839030 4.483954 17 C 3.538371 3.649125 1.392204 3.573061 4.871375 18 C 3.659973 4.400574 5.861016 4.259167 2.213808 19 C 4.437005 4.368970 2.443186 4.850219 5.816257 20 C 4.712426 4.803991 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432120 5.994420 5.376804 22 C 3.901955 4.473607 6.137142 4.769678 2.429288 23 C 5.049900 5.066363 2.783885 5.155991 6.497085 24 C 4.919798 5.544069 6.993840 5.289802 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148078 6.641888 8.275835 6.581769 4.716047 27 C 5.193602 5.855042 7.017628 5.293053 4.109041 28 C 7.334700 7.787191 9.377777 7.640225 5.960082 29 C 6.551964 7.125556 8.283548 6.557382 5.490749 30 C 7.512256 8.002930 9.385557 7.633559 6.287920 31 C 8.883955 9.332430 10.683372 8.931426 7.696350 32 H 1.090422 2.802205 2.632014 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169197 2.625433 34 H 2.715760 1.085484 2.893257 4.193752 3.015022 35 H 2.153178 4.161134 3.517272 1.086992 2.720221 36 H 2.163798 4.222181 2.678804 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727188 38 H 3.217832 2.427934 2.676980 3.756102 3.736587 39 H 3.718167 3.897219 2.125150 3.560762 4.885661 40 H 5.153963 5.039861 3.415769 5.641029 6.465980 41 H 5.587575 5.716964 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758208 6.230437 5.516706 43 H 4.933420 5.329697 7.130502 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334653 6.773803 8.533727 6.910377 4.843383 46 H 4.539677 5.299272 6.185961 4.506509 3.701972 47 H 8.272091 8.666225 10.353246 8.623256 6.853544 48 H 7.011936 7.589971 8.540397 6.864718 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618835 6.743560 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182256 6.836488 4.138221 4.804108 22 C 6.631675 7.218596 1.368574 7.985628 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715183 1.466500 9.231240 9.083481 25 C 4.525719 4.135697 7.347307 5.119578 4.766327 26 C 9.090079 9.062551 2.502876 10.450997 10.430043 27 C 8.091670 7.500123 2.474412 9.379044 8.864375 28 C 10.282305 10.051874 3.768529 11.633164 11.429285 29 C 9.407518 8.662797 3.750553 10.676336 10.014042 30 C 10.429320 9.877555 4.258803 11.740254 11.245346 31 C 11.772184 11.092170 5.685481 13.067068 12.447790 32 H 2.762476 3.830731 4.305397 3.980669 4.796943 33 H 4.117804 4.453465 3.630859 5.440121 5.704020 34 H 2.948164 4.200787 4.651012 4.234488 5.202744 35 H 4.557927 3.782470 4.044918 5.573182 4.940641 36 H 3.381478 2.936559 5.318354 4.156425 3.786628 37 H 4.560219 4.568666 4.300813 5.513712 5.517134 38 H 3.949353 2.842644 4.895406 4.994829 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637892 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353143 4.695431 7.065733 4.017380 5.210504 43 H 7.544019 8.250230 2.210283 8.889652 9.512393 44 H 5.393265 4.648678 8.085248 5.858491 5.160899 45 H 9.206338 9.448684 2.733147 10.574234 10.794307 46 H 7.338030 6.552464 2.660211 8.576787 7.901064 47 H 11.206769 11.074434 4.640931 12.568368 12.452172 48 H 9.750063 8.750492 4.615133 10.960461 10.063486 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761450 8.800997 0.000000 24 C 7.896183 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122383 0.000000 26 C 8.912043 3.017936 11.033321 1.399095 9.211216 27 C 8.140968 3.764919 9.692025 1.398718 8.031371 28 C 9.995283 4.397660 12.129705 2.417545 10.092000 29 C 9.311933 4.943820 10.918190 2.418290 9.023428 30 C 10.180773 5.202235 12.081991 2.792497 10.010091 31 C 11.436008 6.605465 13.346894 4.219194 11.123358 32 H 4.767361 4.221350 4.829377 5.677516 5.908336 33 H 3.238354 3.780923 6.088336 4.661803 3.880025 34 H 2.642350 4.406195 5.187507 5.937296 4.126708 35 H 6.316047 4.846365 5.701775 4.825972 6.494116 36 H 5.972488 5.788610 4.296796 6.344102 6.424783 37 H 6.863831 4.692764 5.909631 5.329507 7.510076 38 H 3.744430 5.590369 5.040451 5.599358 3.221508 39 H 4.668124 7.182932 3.363000 7.318864 4.213458 40 H 4.589900 8.502862 2.156405 9.959578 5.817657 41 H 5.635219 9.353975 2.137014 9.740747 5.274185 42 H 1.077115 6.822273 4.895843 8.238272 3.143541 43 H 7.510260 1.076282 9.768353 2.937915 8.440967 44 H 3.128000 8.504362 5.727432 8.732401 1.077059 45 H 9.000773 2.719393 11.276768 2.156605 9.518190 46 H 7.564443 4.027195 8.791887 2.139454 7.352868 47 H 10.826389 5.055562 13.115515 3.397027 10.980836 48 H 9.685549 5.882181 11.069353 3.398071 9.184634 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798961 6.118209 8.060071 7.492604 8.367418 33 H 5.702852 5.015483 6.812557 6.246699 7.051510 34 H 6.926129 6.455735 8.163741 7.767737 8.539684 35 H 6.178029 4.575523 7.103505 5.757179 6.927183 36 H 7.653872 6.268794 8.694716 7.498270 8.630448 37 H 6.516995 5.459046 7.590381 6.699642 7.673554 38 H 6.893165 5.304384 7.759154 6.382727 7.540172 39 H 8.694828 6.926213 9.576346 7.996859 9.269800 40 H 11.122589 10.212829 12.353146 11.537418 12.547660 41 H 11.112820 9.388606 12.037277 10.458549 11.743530 42 H 9.189156 8.637098 10.351285 9.863155 10.662446 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824042 8.501927 10.603489 9.386298 10.405881 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369757 3.318821 0.000000 34 H 9.909661 2.561360 1.772647 0.000000 35 H 8.162632 3.051402 4.245839 4.686478 0.000000 36 H 9.899622 2.502525 4.719791 4.512959 1.770743 37 H 8.970885 2.478217 4.894755 4.821676 1.768294 38 H 8.712999 4.021778 2.544818 3.482209 3.454302 39 H 10.416282 4.278376 4.487960 4.651813 3.448695 40 H 13.900914 4.516143 6.118427 4.701626 6.456232 41 H 12.881484 5.765943 6.551649 6.204197 5.486976 42 H 11.963666 4.685912 3.630386 2.540571 6.708074 43 H 6.614387 5.154725 4.596220 5.166093 5.904499 44 H 11.431884 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834551 5.859188 6.894217 6.664321 46 H 4.584628 5.546046 4.577554 5.998560 3.685755 47 H 2.667699 8.937588 7.673784 8.976717 8.130984 48 H 2.667345 8.015179 6.766102 8.330143 5.952866 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935273 4.792656 0.000000 39 H 3.061483 4.608897 2.381228 0.000000 40 H 4.977965 6.181906 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206974 6.988946 4.556931 5.337559 4.233707 43 H 6.830314 5.665800 6.565448 8.234393 9.341083 44 H 7.102100 8.264602 3.738403 4.569286 6.585294 45 H 7.989388 6.769418 7.382066 9.192560 11.158779 46 H 5.410861 4.803438 4.448998 5.924430 9.460426 47 H 9.689960 8.521317 8.766943 10.624884 13.251724 48 H 7.718202 7.075920 6.508063 7.981001 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392853 7.468769 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550448 9.158600 2.244482 10.208133 0.000000 46 H 8.378206 8.119783 4.776443 7.796055 4.282053 47 H 13.082081 11.137563 4.688973 11.499914 2.448325 48 H 10.401986 10.321813 6.323698 9.439465 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192960268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794797000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 5.53D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000671 -0.000003258 -0.000002023 2 9 0.000000410 -0.000003342 -0.000000805 3 9 0.000000101 0.000000003 -0.000000528 4 8 -0.000000237 0.000001384 0.000000622 5 7 -0.000000425 -0.000001752 0.000002904 6 7 0.000000330 0.000000131 -0.000001396 7 7 -0.000000911 -0.000000244 0.000004074 8 7 -0.000000995 -0.000002069 0.000004970 9 7 -0.000000408 0.000004841 0.000000373 10 6 -0.000000016 -0.000000319 0.000000073 11 6 0.000000417 -0.000000583 -0.000001835 12 6 -0.000000210 -0.000001761 0.000001345 13 6 0.000000032 -0.000000226 -0.000000133 14 6 0.000000603 0.000001012 -0.000003071 15 6 0.000000390 -0.000001062 -0.000001735 16 6 0.000000245 -0.000001721 -0.000000622 17 6 -0.000000098 0.000001392 0.000000197 18 6 0.000000401 -0.000000621 -0.000001313 19 6 0.000000263 -0.000001705 -0.000000696 20 6 -0.000000111 0.000001496 0.000000015 21 6 -0.000000506 -0.000002979 0.000003643 22 6 0.000000529 -0.000002498 -0.000001703 23 6 0.000000101 -0.000000069 -0.000000358 24 6 0.000000148 0.000000490 -0.000000997 25 6 -0.000001109 -0.000000534 0.000005197 26 6 0.000000208 -0.000000202 -0.000001076 27 6 -0.000000057 0.000002333 -0.000000516 28 6 0.000000094 0.000000898 -0.000000652 29 6 -0.000000245 0.000003468 -0.000000251 30 6 -0.000000126 0.000002740 -0.000000213 31 6 -0.000000200 0.000003916 0.000000039 32 1 0.000000654 -0.000001806 -0.000002390 33 1 -0.000000264 -0.000001637 0.000001646 34 1 0.000000052 -0.000003155 0.000000768 35 1 0.000000426 0.000002202 -0.000002601 36 1 0.000000606 0.000001330 -0.000003190 37 1 0.000000918 0.000000716 -0.000004428 38 1 -0.000000497 0.000001435 0.000001895 39 1 -0.000000281 0.000002596 0.000000463 40 1 0.000000417 -0.000002921 -0.000001016 41 1 -0.000000241 0.000002758 0.000000227 42 1 -0.000000413 -0.000004215 0.000003131 43 1 0.000000592 -0.000003404 -0.000001688 44 1 -0.000001386 0.000000424 0.000006222 45 1 0.000000405 -0.000001619 -0.000001337 46 1 -0.000000066 0.000002882 -0.000000553 47 1 0.000000128 0.000000361 -0.000000730 48 1 -0.000000340 0.000004894 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000025 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= -5.32D-11 DEPred=-4.12D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00256 0.00347 0.00377 0.00636 Eigenvalues --- 0.00840 0.01006 0.01311 0.01472 0.01613 Eigenvalues --- 0.01770 0.01874 0.01957 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02230 0.02235 Eigenvalues --- 0.02241 0.02244 0.02257 0.02285 0.02292 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02512 Eigenvalues --- 0.02546 0.02629 0.02780 0.03307 0.04040 Eigenvalues --- 0.04930 0.05003 0.05233 0.05537 0.05670 Eigenvalues --- 0.05714 0.05764 0.06022 0.06524 0.06595 Eigenvalues --- 0.07656 0.08311 0.08673 0.09360 0.12636 Eigenvalues --- 0.14780 0.15367 0.15580 0.15986 0.15995 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16016 Eigenvalues --- 0.16031 0.16061 0.16096 0.16602 0.17400 Eigenvalues --- 0.18185 0.20087 0.20495 0.21936 0.22180 Eigenvalues --- 0.22741 0.22864 0.23123 0.24026 0.24103 Eigenvalues --- 0.24352 0.24602 0.24766 0.24973 0.25091 Eigenvalues --- 0.25287 0.25905 0.27077 0.27243 0.27775 Eigenvalues --- 0.28668 0.29518 0.29966 0.30696 0.32062 Eigenvalues --- 0.33346 0.33793 0.34380 0.34928 0.35010 Eigenvalues --- 0.35055 0.35063 0.35381 0.35584 0.35909 Eigenvalues --- 0.35944 0.35954 0.35987 0.36026 0.36075 Eigenvalues --- 0.36156 0.36351 0.36517 0.36570 0.37041 Eigenvalues --- 0.37775 0.41842 0.42762 0.43040 0.43302 Eigenvalues --- 0.43659 0.44989 0.45477 0.46437 0.47035 Eigenvalues --- 0.47217 0.47476 0.48055 0.48274 0.48471 Eigenvalues --- 0.48787 0.50115 0.50352 0.51673 0.52521 Eigenvalues --- 0.53564 0.53817 0.56100 0.57451 0.61680 Eigenvalues --- 0.65789 0.66699 1.28761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.06602975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74425 0.25575 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 0.00000 0.00000 1.89493 A36 1.98685 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D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.022370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564555 2.599850 2 9 0 -3.557525 -0.954947 1.730063 3 9 0 -6.923277 -0.957164 -1.512507 4 8 0 -0.782778 0.322825 -1.210379 5 7 0 -2.190303 1.985954 0.815396 6 7 0 1.565139 -1.041408 0.233800 7 7 0 -1.982445 2.729210 -0.292491 8 7 0 -3.806079 3.454701 0.810806 9 7 0 8.666787 0.761376 -1.745559 10 6 0 -1.503946 -0.181645 -0.113380 11 6 0 -0.863046 -1.543069 0.272767 12 6 0 -1.380797 0.813996 1.059562 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774476 -2.470805 -0.935616 15 6 0 0.493388 -1.361062 0.887104 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407205 -0.213525 -1.795958 18 6 0 2.658290 -0.932644 1.062057 19 6 0 -5.260554 -0.968893 0.133984 20 6 0 -4.733959 -0.399614 -2.159412 21 6 0 -3.286099 2.421703 1.449379 22 6 0 2.398956 -1.179846 2.382902 23 6 0 -5.637166 -0.774503 -1.182766 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976462 3.597021 -0.247341 26 6 0 5.120973 -0.529099 1.253704 27 6 0 4.036756 -0.264988 -0.881337 28 6 0 6.332998 -0.185596 0.687555 29 6 0 5.244086 0.079138 -1.459173 30 6 0 6.400915 0.121018 -0.675745 31 6 0 7.650899 0.474459 -1.265733 32 1 0 -1.516428 -1.984722 1.025797 33 1 0 -0.338442 1.115718 1.144988 34 1 0 -1.705062 0.377095 1.998841 35 1 0 -0.101384 -2.047777 -1.676929 36 1 0 -1.756114 -2.607136 -1.386212 37 1 0 -0.393857 -3.444493 -0.632655 38 1 0 -1.026620 1.258986 -1.300822 39 1 0 -2.679429 0.074212 -2.539689 40 1 0 -5.971774 -1.258440 0.891825 41 1 0 -5.066945 -0.258640 -3.176647 42 1 0 -3.653565 1.968096 2.354579 43 1 0 3.073663 -1.158543 3.221174 44 1 0 -3.098443 4.356333 -1.001412 45 1 0 5.086150 -0.769628 2.306649 46 1 0 3.136915 -0.298972 -1.476860 47 1 0 7.227903 -0.155407 1.291797 48 1 0 5.297844 0.316127 -2.511845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518756 4.240062 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666597 3.075630 4.858655 7 N 5.852345 4.488275 6.284076 2.841198 1.350203 8 N 7.008625 4.511298 5.880414 4.799394 2.183568 9 N 9.328522 12.824177 15.686229 9.474862 11.222053 10 C 3.786711 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883900 6.361732 2.398230 1.445130 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251646 9.921462 4.310581 5.664619 19 C 6.520862 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785914 3.399151 5.780881 4.212626 1.338873 22 C 1.710330 5.996369 10.105831 5.029226 5.791430 23 C 7.462258 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066697 5.110266 6.665799 25 C 6.972075 4.996817 6.157808 4.057099 2.083985 26 C 4.692452 8.701988 12.365239 6.453817 7.744183 27 C 4.963106 8.060307 10.999991 4.866384 6.835342 28 C 6.063484 9.975027 13.459733 7.382066 8.796512 29 C 6.277296 9.418540 12.211531 6.036917 8.004983 30 C 6.748448 10.301268 13.393907 7.206386 8.916867 31 C 8.171240 11.689600 14.646400 8.435221 10.171773 32 H 2.788484 2.392175 6.060766 3.295982 4.032944 33 H 3.236956 3.872010 7.397241 2.524651 2.072517 34 H 3.184657 2.297433 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910477 2.510323 5.181337 36 H 4.820729 3.960553 5.425673 3.092406 5.111954 37 H 3.909473 4.667876 7.042320 3.831150 5.900324 38 H 5.131478 4.526946 6.302912 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938883 2.573587 2.603255 5.817675 4.983117 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648146 2.990556 5.848292 4.863873 2.123803 43 H 2.442527 6.799817 11.062870 6.058485 6.586726 44 H 7.925317 5.990109 6.566873 4.655658 3.121571 45 H 4.421454 8.664866 12.603470 6.928726 7.922363 46 H 4.892311 7.451858 10.081764 3.977642 6.233344 47 H 6.760438 10.823899 14.448628 8.405986 9.670315 48 H 7.097879 9.900857 12.327845 6.218346 8.362488 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926570 13.013892 0.000000 10 C 3.206090 2.955354 4.401925 10.343940 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431942 1.543457 13 C 4.636085 3.281088 4.147201 11.760142 1.526418 14 C 2.980690 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074045 4.245447 12.876854 2.557954 17 C 5.434107 3.598616 4.517765 12.113391 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389744 19 C 6.826808 4.960226 4.705504 14.159708 3.846174 20 C 6.768900 4.565716 4.953676 13.457309 3.829719 21 C 6.083198 2.197313 1.321075 12.483421 3.520754 22 C 2.309340 6.452528 7.902719 7.752305 4.739248 23 C 7.345141 5.140581 5.021292 14.397178 4.310287 24 C 2.448478 6.838350 8.750742 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076870 4.057655 26 C 3.734517 7.966546 9.785657 4.820134 6.773418 27 C 2.820505 6.748536 8.843613 4.820528 5.594289 28 C 4.865263 8.865843 10.773478 3.501909 7.877766 29 C 4.201955 7.785035 9.922334 3.501764 6.885862 30 C 5.056009 8.788076 10.840018 2.586259 7.930617 31 C 6.448482 9.941449 12.018993 1.159561 9.250382 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464406 2.150590 34 H 3.977654 3.295389 3.911184 11.033741 2.194109 35 H 2.727814 5.317392 7.084550 9.207436 2.809682 36 H 4.013312 5.451975 6.765731 10.959602 2.750763 37 H 3.219196 6.383880 7.831074 10.051027 3.485416 38 H 3.790000 2.022842 4.123776 9.716355 1.926985 39 H 5.191648 3.547492 4.891101 11.394711 2.708172 40 H 7.568696 5.763566 5.187533 15.010760 4.704404 41 H 7.498561 5.172981 5.592716 13.845715 4.699414 42 H 6.386681 3.221632 2.148601 13.040643 3.915746 43 H 3.348696 7.281806 8.626861 7.722536 5.747006 44 H 7.239500 2.096557 2.144254 12.324695 4.891243 45 H 4.094885 8.304362 9.957622 5.620082 7.044972 46 H 2.438862 6.064690 8.217581 5.637022 4.838433 47 H 5.828486 9.780670 11.619509 3.483735 8.844229 48 H 4.828515 7.984430 10.186858 3.483564 7.229437 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400566 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432122 5.994421 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544055 6.993836 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641883 8.275835 6.581768 4.716047 27 C 5.193602 5.855012 7.017618 5.293064 4.109040 28 C 7.334700 7.787182 9.377775 7.640226 5.960082 29 C 6.551963 7.125525 8.283537 6.557393 5.490748 30 C 7.512255 8.002909 9.385550 7.633565 6.287919 31 C 8.883955 9.332406 10.683363 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334652 6.773809 8.533731 6.910371 4.843383 46 H 4.539676 5.299232 6.185946 4.506527 3.701972 47 H 8.272090 8.666221 10.353246 8.623254 6.853544 48 H 7.011935 7.589932 8.540382 6.864733 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182261 6.836477 4.138222 4.804113 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715182 1.466500 9.231236 9.083480 25 C 4.525717 4.135700 7.347300 5.119576 4.766331 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091660 7.500115 2.474411 9.379036 8.864369 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407507 8.662788 3.750553 10.676327 10.014036 30 C 10.429312 9.877551 4.258803 11.740248 11.245343 31 C 11.772175 11.092165 5.685481 13.067061 12.447786 32 H 2.762476 3.830728 4.305397 3.980668 4.796939 33 H 4.117804 4.453465 3.630849 5.440121 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557933 3.782473 4.044919 5.573188 4.940646 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560223 4.568664 4.300817 5.513716 5.517133 38 H 3.949352 2.842645 4.895406 4.994828 4.151204 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353144 4.695436 7.065721 4.017382 5.210510 43 H 7.544017 8.250231 2.210283 8.889649 9.512394 44 H 5.393262 4.648681 8.085243 5.858488 5.160902 45 H 9.206339 9.448688 2.733146 10.574235 10.794311 46 H 7.338017 6.552452 2.660211 8.576777 7.901055 47 H 11.206767 11.074436 4.640932 12.568367 12.452174 48 H 9.750049 8.750480 4.615133 10.960450 10.063477 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761453 8.800997 0.000000 24 C 7.896165 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202364 8.122367 0.000000 26 C 8.912036 3.017936 11.033321 1.399094 9.211214 27 C 8.140931 3.764918 9.692019 1.398718 8.031332 28 C 9.995269 4.397661 12.129704 2.417545 10.091990 29 C 9.311893 4.943819 10.918184 2.418290 9.023384 30 C 10.180744 5.202235 12.081987 2.792497 10.010061 31 C 11.435975 6.605465 13.346889 4.219194 11.123323 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780925 6.088337 4.661785 3.880025 34 H 2.642350 4.406192 5.187508 5.937280 4.126708 35 H 6.316049 4.846363 5.701781 4.825974 6.494116 36 H 5.972492 5.788608 4.296801 6.344105 6.424784 37 H 6.863832 4.692762 5.909633 5.329515 7.510076 38 H 3.744431 5.590375 5.040451 5.599352 3.221508 39 H 4.668130 7.182935 3.363000 7.318863 4.213464 40 H 4.589899 8.502859 2.156405 9.959574 5.817654 41 H 5.635226 9.353976 2.137014 9.740747 5.274190 42 H 1.077115 6.822268 4.895848 8.238253 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440972 44 H 3.128000 8.504367 5.727432 8.732386 1.077059 45 H 9.000781 2.719394 11.276770 2.156605 9.518204 46 H 7.564395 4.027194 8.791878 2.139454 7.352814 47 H 10.826383 5.055563 13.115515 3.397027 10.980835 48 H 9.685496 5.882180 11.069344 3.398071 9.184574 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702847 5.015446 6.812546 6.246661 7.051485 34 H 6.926122 6.455707 8.163730 7.767708 8.539663 35 H 6.178027 4.575533 7.103504 5.757190 6.927188 36 H 7.653870 6.268803 8.694717 7.498279 8.630452 37 H 6.516995 5.459068 7.590384 6.699664 7.673568 38 H 6.893167 5.304360 7.759152 6.382701 7.540157 39 H 8.694831 6.926205 9.576348 7.996851 9.269796 40 H 11.122587 10.212821 12.353142 11.537409 12.547653 41 H 11.112823 9.388602 12.037278 10.458544 11.743528 42 H 9.189148 8.637062 10.351270 9.863116 10.662416 43 H 2.908370 4.307735 4.241358 5.305491 5.281464 44 H 9.824042 8.501887 10.603481 9.386252 10.405852 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369729 3.318822 0.000000 34 H 9.909638 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454301 39 H 10.416277 4.278372 4.487961 4.651815 3.448696 40 H 13.900907 4.516143 6.118426 4.701626 6.456239 41 H 12.881481 5.765939 6.551650 6.204199 5.486980 42 H 11.963633 4.685914 3.630385 2.540571 6.708076 43 H 6.614387 5.154724 4.596224 5.166091 5.904496 44 H 11.431849 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834549 5.859197 6.894221 6.664313 46 H 4.584628 5.546047 4.577504 5.998525 3.685774 47 H 2.667699 8.937587 7.673780 8.976710 8.130981 48 H 2.667345 8.015180 6.766055 8.330108 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337565 4.233707 43 H 6.830313 5.665797 6.565456 8.234397 9.341080 44 H 7.102099 8.264602 3.738403 4.569292 6.585290 45 H 7.989383 6.769408 7.382078 9.192566 11.158779 46 H 5.410875 4.803471 4.448961 5.924418 9.460416 47 H 9.689957 8.521316 8.766946 10.624888 13.251722 48 H 7.718215 7.075950 6.508027 7.980989 11.877227 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468765 0.000000 44 H 5.468511 4.156261 9.291877 0.000000 45 H 11.550453 9.158605 2.244486 10.208149 0.000000 46 H 8.378199 8.119738 4.776441 7.795999 4.282053 47 H 13.082084 11.137554 4.688975 11.499914 2.448325 48 H 10.401979 10.321764 6.323697 9.439402 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197606786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799443515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3190 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2425 933. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003226 -0.000001995 2 9 0.000000411 -0.000003353 -0.000000827 3 9 0.000000117 0.000000004 -0.000000526 4 8 -0.000000242 0.000001383 0.000000616 5 7 -0.000000650 -0.000001640 0.000002989 6 7 0.000000276 0.000000140 -0.000001458 7 7 -0.000000790 -0.000000154 0.000003927 8 7 -0.000000943 -0.000002215 0.000005237 9 7 -0.000000457 0.000004817 0.000000400 10 6 0.000000020 -0.000000252 0.000000007 11 6 0.000000444 -0.000000662 -0.000001877 12 6 -0.000000166 -0.000001831 0.000001345 13 6 0.000000058 -0.000000218 -0.000000132 14 6 0.000000602 0.000001013 -0.000003109 15 6 0.000000470 -0.000001036 -0.000001692 16 6 0.000000254 -0.000001728 -0.000000512 17 6 -0.000000146 0.000001406 0.000000118 18 6 0.000000314 -0.000000652 -0.000001254 19 6 0.000000243 -0.000001717 -0.000000688 20 6 -0.000000081 0.000001504 0.000000022 21 6 -0.000000634 -0.000002948 0.000003642 22 6 0.000000470 -0.000002514 -0.000001661 23 6 0.000000087 -0.000000066 -0.000000408 24 6 0.000000189 0.000000498 -0.000000995 25 6 -0.000001047 -0.000000621 0.000005088 26 6 0.000000263 -0.000000180 -0.000000994 27 6 -0.000000001 0.000002351 -0.000000661 28 6 0.000000073 0.000000916 -0.000000658 29 6 -0.000000186 0.000003452 -0.000000227 30 6 -0.000000195 0.000002744 -0.000000304 31 6 -0.000000167 0.000003927 0.000000026 32 1 0.000000631 -0.000001823 -0.000002363 33 1 -0.000000226 -0.000001638 0.000001648 34 1 0.000000035 -0.000003167 0.000000789 35 1 0.000000412 0.000002201 -0.000002579 36 1 0.000000602 0.000001334 -0.000003185 37 1 0.000000912 0.000000727 -0.000004419 38 1 -0.000000517 0.000001423 0.000001914 39 1 -0.000000273 0.000002607 0.000000475 40 1 0.000000418 -0.000002929 -0.000001007 41 1 -0.000000237 0.000002757 0.000000247 42 1 -0.000000379 -0.000004170 0.000003039 43 1 0.000000594 -0.000003411 -0.000001691 44 1 -0.000001388 0.000000447 0.000006211 45 1 0.000000396 -0.000001600 -0.000001352 46 1 -0.000000073 0.000002861 -0.000000540 47 1 0.000000144 0.000000377 -0.000000711 48 1 -0.000000342 0.000004862 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 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= 4.18D-11 DEPred=-6.02D-12 R=-6.95D+00 Trust test=-6.95D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00236 0.00334 0.00376 0.00629 Eigenvalues --- 0.00840 0.01004 0.01306 0.01465 0.01613 Eigenvalues --- 0.01766 0.01874 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02208 0.02230 0.02235 Eigenvalues --- 0.02241 0.02245 0.02257 0.02285 0.02290 Eigenvalues --- 0.02305 0.02317 0.02321 0.02335 0.02511 Eigenvalues --- 0.02546 0.02628 0.02782 0.03308 0.04053 Eigenvalues --- 0.04939 0.05017 0.05233 0.05531 0.05671 Eigenvalues --- 0.05688 0.05756 0.06014 0.06537 0.06610 Eigenvalues --- 0.07645 0.08331 0.08666 0.09383 0.12610 Eigenvalues --- 0.14802 0.15388 0.15579 0.15980 0.15993 Eigenvalues --- 0.15999 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16027 0.16060 0.16096 0.16562 0.17405 Eigenvalues --- 0.18238 0.20115 0.20579 0.21949 0.22170 Eigenvalues --- 0.22816 0.22893 0.23112 0.24054 0.24096 Eigenvalues --- 0.24331 0.24653 0.24769 0.24970 0.25085 Eigenvalues --- 0.25286 0.25903 0.27149 0.27203 0.27846 Eigenvalues --- 0.28688 0.29507 0.30010 0.30787 0.32224 Eigenvalues --- 0.33354 0.33774 0.34407 0.34913 0.35006 Eigenvalues --- 0.35055 0.35063 0.35377 0.35585 0.35898 Eigenvalues --- 0.35937 0.35956 0.35989 0.36028 0.36069 Eigenvalues --- 0.36151 0.36366 0.36507 0.36575 0.37046 Eigenvalues --- 0.37784 0.41801 0.42768 0.43056 0.43335 Eigenvalues --- 0.43685 0.45043 0.45598 0.46451 0.46981 Eigenvalues --- 0.47184 0.47479 0.47995 0.48275 0.48458 Eigenvalues --- 0.48780 0.49984 0.50354 0.51665 0.52625 Eigenvalues --- 0.53554 0.53817 0.56120 0.57468 0.61868 Eigenvalues --- 0.65760 0.66790 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.36548572D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.95931547D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.110654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564536 2.599843 2 9 0 -3.557525 -0.954974 1.730054 3 9 0 -6.923275 -0.957166 -1.512519 4 8 0 -0.782781 0.322849 -1.210370 5 7 0 -2.190320 1.985950 0.815418 6 7 0 1.565144 -1.041404 0.233792 7 7 0 -1.982463 2.729218 -0.292462 8 7 0 -3.806103 3.454689 0.810839 9 7 0 8.666810 0.761325 -1.745563 10 6 0 -1.503949 -0.181636 -0.113378 11 6 0 -0.863042 -1.543060 0.272757 12 6 0 -1.380808 0.813994 1.059574 13 6 0 -2.968588 -0.394117 -0.487055 14 6 0 -0.774470 -2.470785 -0.935635 15 6 0 0.493392 -1.361052 0.887095 16 6 0 -3.929601 -0.772998 0.443067 17 6 0 -3.407206 -0.213504 -1.795958 18 6 0 2.658293 -0.932634 1.062050 19 6 0 -5.260553 -0.968909 0.133974 20 6 0 -4.733959 -0.399596 -2.159415 21 6 0 -3.286120 2.421687 1.449402 22 6 0 2.398955 -1.179828 2.382897 23 6 0 -5.637165 -0.774502 -1.182774 24 6 0 3.955675 -0.572923 0.480646 25 6 0 -2.976485 3.597024 -0.247305 26 6 0 5.120966 -0.529030 1.253716 27 6 0 4.036780 -0.265066 -0.881359 28 6 0 6.332994 -0.185540 0.687567 29 6 0 5.244114 0.079046 -1.459196 30 6 0 6.400930 0.120992 -0.675751 31 6 0 7.650918 0.474419 -1.265739 32 1 0 -1.516421 -1.984723 1.025783 33 1 0 -0.338455 1.115722 1.145005 34 1 0 -1.705072 0.377082 1.998848 35 1 0 -0.101382 -2.047747 -1.676946 36 1 0 -1.756108 -2.607118 -1.386230 37 1 0 -0.393843 -3.444473 -0.632684 38 1 0 -1.026627 1.259009 -1.300803 39 1 0 -2.679431 0.074246 -2.539684 40 1 0 -5.971772 -1.258469 0.891810 41 1 0 -5.066945 -0.258610 -3.176648 42 1 0 -3.653586 1.968070 2.354597 43 1 0 3.073660 -1.158526 3.221169 44 1 0 -3.098468 4.356342 -1.001369 45 1 0 5.086129 -0.769492 2.306675 46 1 0 3.136951 -0.299101 -1.476897 47 1 0 7.227888 -0.155298 1.291823 48 1 0 5.297887 0.315971 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941238 3.369695 6.040040 2.975044 0.000000 6 N 2.557699 5.337416 8.666600 3.075637 4.858670 7 N 5.852326 4.488280 6.284074 2.841197 1.350203 8 N 7.008607 4.511305 5.880410 4.799394 2.183568 9 N 9.328523 12.824194 15.686244 9.474886 11.222103 10 C 3.786701 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543423 2.883902 6.361731 2.398230 1.445131 13 C 4.970081 2.361563 4.124093 2.411426 2.822562 14 C 3.954068 4.141132 6.358588 2.807123 4.993326 15 C 1.743286 4.157572 7.805653 2.977163 4.290673 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196995 3.606263 3.605012 2.741932 3.624595 18 C 2.533484 6.251649 9.921464 4.310583 5.664628 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127277 4.583727 21 C 5.785897 3.399156 5.780876 4.212626 1.338873 22 C 1.710329 5.996367 10.105831 5.029220 5.791424 23 C 7.462255 3.583579 1.340215 4.976945 4.847020 24 C 3.971426 7.625953 11.066702 5.110275 6.665820 25 C 6.972056 4.996823 6.157805 4.057099 2.083985 26 C 4.692451 8.701984 12.365237 6.453809 7.744167 27 C 4.963108 8.060330 11.000008 4.866423 6.835415 28 C 6.063483 9.975027 13.459734 7.382065 8.796510 29 C 6.277298 9.418565 12.211549 6.036955 8.005059 30 C 6.748449 10.301282 13.393918 7.206405 8.916906 31 C 8.171241 11.689616 14.646413 8.435243 10.171819 32 H 2.788485 2.392172 6.060769 3.295982 4.032944 33 H 3.236936 3.872011 7.397239 2.524651 2.072518 34 H 3.184642 2.297435 6.429585 3.339557 2.055341 35 H 4.386747 4.974608 6.910472 2.510323 5.181336 36 H 4.820734 3.960544 5.425671 3.092409 5.111953 37 H 3.909487 4.667871 7.042321 3.831150 5.900324 38 H 5.131462 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329412 3.892371 40 H 6.938879 2.573587 2.603256 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749568 5.408291 42 H 5.648132 2.990562 5.848287 4.863873 2.123803 43 H 2.442527 6.799815 11.062869 6.058478 6.586719 44 H 7.925298 5.990115 6.566871 4.655658 3.121571 45 H 4.421453 8.664851 12.603461 6.928703 7.922311 46 H 4.892314 7.451893 10.081789 3.977708 6.233456 47 H 6.760437 10.823893 14.448624 8.405975 9.670292 48 H 7.097881 9.900890 12.327871 6.218401 8.362594 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589553 10.926624 13.013952 0.000000 10 C 3.206097 2.955354 4.401925 10.343961 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578135 2.420345 3.594050 10.431979 1.543457 13 C 4.636090 3.281087 4.147200 11.760161 1.526418 14 C 2.980685 5.377076 6.881294 10.012006 2.539380 15 C 1.295235 4.924583 6.456225 8.845345 2.526131 16 C 5.505276 4.074047 4.245450 12.876871 2.557954 17 C 5.434112 3.598611 4.517759 12.113409 2.540567 18 C 1.375797 6.064691 7.816657 6.845032 4.389748 19 C 6.826812 4.960227 4.705506 14.159724 3.846174 20 C 6.768904 4.565711 4.953669 13.457326 3.829718 21 C 6.083212 2.197313 1.321075 12.483475 3.520754 22 C 2.309340 6.452520 7.902712 7.752306 4.739244 23 C 7.345145 5.140579 5.021289 14.397193 4.310287 24 C 2.448478 6.838370 8.750764 5.378756 5.505766 25 C 6.509444 1.320305 1.352107 12.076932 4.057655 26 C 3.734520 7.966527 9.785638 4.820135 6.773413 27 C 2.820504 6.748617 8.843694 4.820529 5.594322 28 C 4.865265 8.865839 10.773474 3.501909 7.877766 29 C 4.201956 7.785121 9.922422 3.501764 6.885894 30 C 5.056011 8.788118 10.840064 2.586259 7.930634 31 C 6.448484 9.941500 12.019048 1.159561 9.250401 32 H 3.318606 4.916930 5.905595 10.905014 2.132831 33 H 3.017812 2.715224 4.196072 9.464448 2.150590 34 H 3.977668 3.295389 3.911184 11.033775 2.194109 35 H 2.727811 5.317391 7.084549 9.207430 2.809681 36 H 4.013309 5.451976 6.765729 10.959595 2.750764 37 H 3.219186 6.383880 7.831074 10.051003 3.485416 38 H 3.790008 2.022841 4.123776 9.716389 1.926986 39 H 5.191653 3.547485 4.891093 11.394730 2.708173 40 H 7.568699 5.763569 5.187536 15.010775 4.704403 41 H 7.498565 5.172975 5.592706 13.845731 4.699414 42 H 6.386696 3.221632 2.148601 13.040693 3.915746 43 H 3.348696 7.281795 8.626853 7.722537 5.747001 44 H 7.239514 2.096557 2.144254 12.324761 4.891244 45 H 4.094888 8.304305 9.957561 5.620081 7.044952 46 H 2.438861 6.064817 8.217705 5.637022 4.838485 47 H 5.828488 9.780642 11.619479 3.483735 8.844222 48 H 4.828514 7.984552 10.186984 3.483565 7.229481 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839031 4.483953 17 C 3.538371 3.649124 1.392204 3.573062 4.871376 18 C 3.659973 4.400574 5.861017 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850220 5.816257 20 C 4.712427 4.803990 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432120 5.994420 5.376804 22 C 3.901955 4.473602 6.137140 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155992 6.497086 24 C 4.919798 5.544073 6.993843 5.289802 3.574039 25 C 5.581897 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641872 8.275831 6.581780 4.716048 27 C 5.193603 5.855071 7.017644 5.293039 4.109041 28 C 7.334702 7.787181 9.377776 7.640233 5.960083 29 C 6.551965 7.125584 8.283564 6.557370 5.490749 30 C 7.512258 8.002939 9.385564 7.633558 6.287921 31 C 8.883957 9.332441 10.683380 8.931425 7.696351 32 H 1.090422 2.802205 2.632014 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169197 2.625433 34 H 2.715760 1.085484 2.893257 4.193752 3.015021 35 H 2.153178 4.161134 3.517272 1.086992 2.720222 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727188 38 H 3.217832 2.427934 2.676981 3.756101 3.736586 39 H 3.718168 3.897218 2.125150 3.560763 4.885663 40 H 5.153963 5.039861 3.415769 5.641029 6.465979 41 H 5.587576 5.716963 3.413996 5.323646 6.974721 42 H 4.944616 2.859107 3.758209 6.230439 5.516706 43 H 4.933420 5.329692 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334656 6.773770 8.533716 6.910397 4.843386 46 H 4.539677 5.299322 6.185986 4.506483 3.701972 47 H 8.272093 8.666205 10.353240 8.623269 6.853545 48 H 7.011936 7.590012 8.540419 6.864698 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743563 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182255 6.836487 4.138221 4.804106 22 C 6.631672 7.218595 1.368574 7.985624 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715188 1.466500 9.231242 9.083485 25 C 4.525719 4.135694 7.347308 5.119578 4.766324 26 C 9.090073 9.062548 2.502876 10.450992 10.430041 27 C 8.091683 7.500139 2.474412 9.379056 8.864389 28 C 10.282302 10.051874 3.768530 11.633162 11.429286 29 C 9.407531 8.662814 3.750553 10.676349 10.014058 30 C 10.429326 9.877564 4.258804 11.740260 11.245355 31 C 11.772191 11.092181 5.685482 13.067075 12.447800 32 H 2.762476 3.830732 4.305397 3.980669 4.796944 33 H 4.117804 4.453463 3.630859 5.440120 5.704019 34 H 2.948164 4.200786 4.651011 4.234488 5.202743 35 H 4.557927 3.782471 4.044920 5.573183 4.940643 36 H 3.381479 2.936561 5.318355 4.156427 3.786630 37 H 4.560220 4.568668 4.300813 5.513714 5.517136 38 H 3.949353 2.842645 4.895407 4.994830 4.151204 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353145 4.695431 7.065732 4.017381 5.210503 43 H 7.544014 8.250228 2.210283 8.889648 9.512391 44 H 5.393265 4.648676 8.085250 5.858490 5.160896 45 H 9.206326 9.448675 2.733147 10.574224 10.794300 46 H 7.338051 6.552490 2.660212 8.576807 7.901086 47 H 11.206761 11.074430 4.640932 12.568362 12.452169 48 H 9.750082 8.750516 4.615134 10.960479 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761448 8.800995 0.000000 24 C 7.896187 2.531850 9.738078 0.000000 25 C 2.087129 7.657129 5.202361 8.122389 0.000000 26 C 8.912021 3.017935 11.033318 1.399095 9.211194 27 C 8.141005 3.764921 9.692037 1.398718 8.031417 28 C 9.995268 4.397660 12.129705 2.417546 10.091986 29 C 9.311971 4.943821 10.918204 2.418290 9.023475 30 C 10.180786 5.202236 12.081999 2.792498 10.010108 31 C 11.436024 6.605466 13.346903 4.219195 11.123379 32 H 4.767362 4.221348 4.829378 5.677516 5.908336 33 H 3.238353 3.780918 6.088335 4.661807 3.880024 34 H 2.642350 4.406189 5.187506 5.937297 4.126708 35 H 6.316047 4.846369 5.701776 4.825973 6.494114 36 H 5.972489 5.788611 4.296799 6.344103 6.424784 37 H 6.863832 4.692767 5.909633 5.329504 7.510076 38 H 3.744430 5.590366 5.040452 5.599363 3.221508 39 H 4.668122 7.182932 3.363000 7.318870 4.213456 40 H 4.589900 8.502858 2.156405 9.959579 5.817657 41 H 5.635217 9.353975 2.137014 9.740753 5.274181 42 H 1.077115 6.822266 4.895843 8.238275 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440961 44 H 3.128000 8.504358 5.727430 8.732408 1.077059 45 H 9.000727 2.719391 11.276759 2.156605 9.518141 46 H 7.564506 4.027198 8.791907 2.139454 7.352944 47 H 10.826359 5.055561 13.115511 3.397028 10.980804 48 H 9.685607 5.882182 11.069373 3.398071 9.184707 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118207 8.060072 7.492603 8.367419 33 H 5.702833 5.015517 6.812545 6.246730 7.051521 34 H 6.926114 6.455758 8.163731 7.767759 8.539691 35 H 6.178041 4.575510 7.103515 5.757169 6.927184 36 H 7.653882 6.268784 8.694724 7.498260 8.630447 37 H 6.517011 5.459020 7.590391 6.699617 7.673548 38 H 6.893153 5.304417 7.759147 6.382758 7.540184 39 H 8.694827 6.926231 9.576348 7.996878 9.269810 40 H 11.122584 10.212839 12.353143 11.537429 12.547665 41 H 11.112820 9.388621 12.037279 10.458566 11.743540 42 H 9.189135 8.637131 10.351270 9.863189 10.662457 43 H 2.908367 4.307739 4.241356 5.305494 5.281465 44 H 9.824020 8.501976 10.603475 9.386349 10.405901 45 H 1.080629 3.393986 2.125367 3.863516 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369769 3.318821 0.000000 34 H 9.909669 2.561361 1.772647 0.000000 35 H 8.162632 3.051402 4.245838 4.686478 0.000000 36 H 9.899622 2.502525 4.719791 4.512960 1.770743 37 H 8.970878 2.478218 4.894755 4.821677 1.768294 38 H 8.713013 4.021778 2.544816 3.482209 3.454301 39 H 10.416294 4.278376 4.487959 4.651813 3.448696 40 H 13.900920 4.516143 6.118426 4.701626 6.456233 41 H 12.881496 5.765944 6.551648 6.204196 5.486978 42 H 11.963679 4.685914 3.630386 2.540571 6.708075 43 H 6.614389 5.154723 4.596215 5.166086 5.904502 44 H 11.431908 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834554 5.859148 6.894186 6.664341 46 H 4.584628 5.546043 4.577613 5.998601 3.685726 47 H 2.667699 8.937590 7.673760 8.976697 8.130999 48 H 2.667345 8.015176 6.766149 8.330177 5.952846 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935274 4.792656 0.000000 39 H 3.061486 4.608899 2.381229 0.000000 40 H 4.977966 6.181907 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206976 6.988947 4.556932 5.337559 4.233708 43 H 6.830315 5.665803 6.565445 8.234393 9.341078 44 H 7.102100 8.264602 3.738403 4.569284 6.585294 45 H 7.989407 6.769450 7.382039 9.192552 11.158768 46 H 5.410839 4.803391 4.449056 5.924458 9.460443 47 H 9.689972 8.521337 8.766926 10.624882 13.251717 48 H 7.718185 7.075883 6.508111 7.981028 11.877254 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392852 7.468761 0.000000 44 H 5.468502 4.156261 9.291866 0.000000 45 H 11.550443 9.158556 2.244477 10.208083 0.000000 46 H 8.378228 8.119840 4.776447 7.796136 4.282053 47 H 13.082080 11.137533 4.688971 11.499881 2.448324 48 H 10.402009 10.321865 6.323701 9.439546 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190573282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792410020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1689. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003359 -0.000002039 2 9 0.000000395 -0.000003333 -0.000000855 3 9 0.000000122 -0.000000001 -0.000000507 4 8 -0.000000184 0.000001371 0.000000649 5 7 -0.000000153 -0.000001911 0.000002605 6 7 0.000000340 0.000000089 -0.000001293 7 7 -0.000000990 -0.000000278 0.000004214 8 7 -0.000001144 -0.000001981 0.000004721 9 7 -0.000000378 0.000004825 0.000000332 10 6 0.000000014 -0.000000245 0.000000042 11 6 0.000000482 -0.000000607 -0.000001744 12 6 -0.000000267 -0.000001684 0.000001346 13 6 -0.000000018 -0.000000244 -0.000000121 14 6 0.000000603 0.000000989 -0.000003101 15 6 0.000000342 -0.000000999 -0.000001760 16 6 0.000000213 -0.000001752 -0.000000598 17 6 -0.000000101 0.000001363 0.000000189 18 6 0.000000454 -0.000000656 -0.000001507 19 6 0.000000390 -0.000001690 -0.000000594 20 6 -0.000000102 0.000001496 0.000000008 21 6 -0.000000468 -0.000002800 0.000003799 22 6 0.000000659 -0.000002366 -0.000001776 23 6 0.000000018 -0.000000054 -0.000000479 24 6 0.000000216 0.000000493 -0.000000883 25 6 -0.000001087 -0.000000536 0.000005360 26 6 0.000000045 -0.000000243 -0.000001132 27 6 -0.000000143 0.000002322 -0.000000401 28 6 0.000000084 0.000000805 -0.000000351 29 6 -0.000000512 0.000003476 -0.000000436 30 6 -0.000000161 0.000002691 -0.000000144 31 6 0.000000010 0.000004036 -0.000000009 32 1 0.000000629 -0.000001796 -0.000002418 33 1 -0.000000312 -0.000001627 0.000001673 34 1 0.000000073 -0.000003158 0.000000754 35 1 0.000000430 0.000002196 -0.000002609 36 1 0.000000626 0.000001340 -0.000003175 37 1 0.000000906 0.000000727 -0.000004427 38 1 -0.000000529 0.000001397 0.000001891 39 1 -0.000000292 0.000002596 0.000000481 40 1 0.000000383 -0.000002920 -0.000001014 41 1 -0.000000242 0.000002751 0.000000215 42 1 -0.000000427 -0.000004273 0.000003208 43 1 0.000000632 -0.000003420 -0.000001663 44 1 -0.000001376 0.000000390 0.000006231 45 1 0.000000418 -0.000001625 -0.000001388 46 1 -0.000000016 0.000002918 -0.000000550 47 1 0.000000174 0.000000343 -0.000000748 48 1 -0.000000314 0.000004947 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000082 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= 1.68D-11 DEPred=-9.11D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00253 0.00354 0.00427 0.00636 Eigenvalues --- 0.00841 0.01006 0.01303 0.01489 0.01613 Eigenvalues --- 0.01765 0.01875 0.01960 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02235 Eigenvalues --- 0.02242 0.02244 0.02257 0.02285 0.02299 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02510 Eigenvalues --- 0.02546 0.02629 0.02780 0.03307 0.04042 Eigenvalues --- 0.04910 0.04996 0.05228 0.05543 0.05669 Eigenvalues --- 0.05729 0.05773 0.06034 0.06499 0.06584 Eigenvalues --- 0.07641 0.08324 0.08675 0.09345 0.12604 Eigenvalues --- 0.14753 0.15301 0.15581 0.15983 0.15993 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16028 0.16059 0.16095 0.16579 0.17402 Eigenvalues --- 0.18201 0.20073 0.20514 0.21892 0.22146 Eigenvalues --- 0.22718 0.22841 0.23095 0.24021 0.24072 Eigenvalues --- 0.24368 0.24593 0.24766 0.24971 0.25091 Eigenvalues --- 0.25291 0.25903 0.27098 0.27314 0.27793 Eigenvalues --- 0.28632 0.29508 0.29987 0.30623 0.32051 Eigenvalues --- 0.33319 0.33812 0.34370 0.34890 0.35010 Eigenvalues --- 0.35032 0.35063 0.35368 0.35583 0.35900 Eigenvalues --- 0.35942 0.35955 0.35986 0.36028 0.36078 Eigenvalues --- 0.36158 0.36356 0.36502 0.36570 0.37052 Eigenvalues --- 0.37729 0.41748 0.42695 0.43044 0.43295 Eigenvalues --- 0.43665 0.45006 0.45446 0.46479 0.47018 Eigenvalues --- 0.47240 0.47468 0.48067 0.48260 0.48454 Eigenvalues --- 0.48779 0.50010 0.50287 0.51709 0.52599 Eigenvalues --- 0.53590 0.53822 0.56110 0.57460 0.61750 Eigenvalues --- 0.65776 0.66805 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.15066504D-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: 0.21154 0.78846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 -0.00000 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R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 0.00000 -0.00000 1.91280 A5 2.26842 0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 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D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13940 D87 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D88 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D89 -3.06974 0.00000 0.00004 0.00000 0.00004 -3.06969 D90 0.07156 0.00000 0.00004 0.00000 0.00004 0.07160 D91 0.07387 0.00000 0.00005 0.00000 0.00005 0.07392 D92 -3.06802 0.00000 0.00005 0.00000 0.00005 -3.06797 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 -0.00000 -0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 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3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.516956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564552 2.599849 2 9 0 -3.557524 -0.954953 1.730061 3 9 0 -6.923277 -0.957165 -1.512509 4 8 0 -0.782779 0.322830 -1.210378 5 7 0 -2.190306 1.985953 0.815400 6 7 0 1.565140 -1.041407 0.233799 7 7 0 -1.982449 2.729211 -0.292486 8 7 0 -3.806083 3.454699 0.810813 9 7 0 8.666792 0.761365 -1.745559 10 6 0 -1.503946 -0.181643 -0.113380 11 6 0 -0.863045 -1.543067 0.272764 12 6 0 -1.380799 0.813996 1.059564 13 6 0 -2.968587 -0.394122 -0.487054 14 6 0 -0.774475 -2.470801 -0.935620 15 6 0 0.493389 -1.361060 0.887102 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407206 -0.213521 -1.795958 18 6 0 2.658290 -0.932642 1.062055 19 6 0 -5.260553 -0.968896 0.133983 20 6 0 -4.733960 -0.399611 -2.159412 21 6 0 -3.286103 2.421701 1.449384 22 6 0 2.398955 -1.179843 2.382901 23 6 0 -5.637166 -0.774503 -1.182767 24 6 0 3.955670 -0.572923 0.480651 25 6 0 -2.976467 3.597022 -0.247334 26 6 0 5.120972 -0.529085 1.253707 27 6 0 4.036761 -0.265004 -0.881341 28 6 0 6.332997 -0.185585 0.687558 29 6 0 5.244092 0.079119 -1.459177 30 6 0 6.400918 0.121013 -0.675746 31 6 0 7.650903 0.474451 -1.265734 32 1 0 -1.516427 -1.984722 1.025793 33 1 0 -0.338445 1.115719 1.144991 34 1 0 -1.705064 0.377093 1.998842 35 1 0 -0.101383 -2.047771 -1.676933 36 1 0 -1.756113 -2.607132 -1.386217 37 1 0 -0.393854 -3.444489 -0.632661 38 1 0 -1.026623 1.258990 -1.300819 39 1 0 -2.679430 0.074218 -2.539688 40 1 0 -5.971773 -1.258446 0.891822 41 1 0 -5.066945 -0.258634 -3.176647 42 1 0 -3.653568 1.968092 2.354583 43 1 0 3.073662 -1.158541 3.221173 44 1 0 -3.098449 4.356334 -1.001404 45 1 0 5.086145 -0.769601 2.306654 46 1 0 3.136923 -0.298998 -1.476868 47 1 0 7.227900 -0.155385 1.291803 48 1 0 5.297853 0.316095 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941252 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666598 3.075632 4.858658 7 N 5.852342 4.488276 6.284075 2.841198 1.350203 8 N 7.008622 4.511300 5.880414 4.799394 2.183568 9 N 9.328522 12.824180 15.686233 9.474868 11.222063 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141137 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251646 9.921462 4.310582 5.664621 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785910 3.399152 5.780880 4.212626 1.338873 22 C 1.710330 5.996368 10.105831 5.029226 5.791429 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625946 11.066698 5.110269 6.665803 25 C 6.972072 4.996818 6.157807 4.057099 2.083985 26 C 4.692452 8.701986 12.365239 6.453816 7.744180 27 C 4.963107 8.060311 10.999995 4.866392 6.835357 28 C 6.063484 9.975026 13.459734 7.382067 8.796512 29 C 6.277297 9.418545 12.211535 6.036925 8.004998 30 C 6.748448 10.301271 13.393909 7.206390 8.916875 31 C 8.171240 11.689603 14.646404 8.435226 10.171782 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524652 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910477 2.510323 5.181337 36 H 4.820730 3.960551 5.425673 3.092406 5.111954 37 H 3.909476 4.667875 7.042320 3.831150 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938882 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648143 2.990559 5.848292 4.863873 2.123803 43 H 2.442527 6.799816 11.062870 6.058485 6.586726 44 H 7.925313 5.990110 6.566872 4.655658 3.121571 45 H 4.421453 8.664862 12.603468 6.928722 7.922352 46 H 4.892312 7.451865 10.081769 3.977656 6.233367 47 H 6.760438 10.823897 14.448627 8.405984 9.670310 48 H 7.097880 9.900864 12.327851 6.218357 8.362510 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589552 10.926581 13.013904 0.000000 10 C 3.206091 2.955353 4.401926 10.343945 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578124 2.420345 3.594050 10.431949 1.543457 13 C 4.636086 3.281087 4.147201 11.760146 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245448 12.876858 2.557954 17 C 5.434108 3.598615 4.517765 12.113396 2.540567 18 C 1.375796 6.064686 7.816649 6.845031 4.389745 19 C 6.826809 4.960226 4.705505 14.159712 3.846174 20 C 6.768901 4.565714 4.953675 13.457313 3.829718 21 C 6.083200 2.197313 1.321075 12.483432 3.520754 22 C 2.309340 6.452527 7.902718 7.752306 4.739247 23 C 7.345142 5.140580 5.021292 14.397182 4.310287 24 C 2.448478 6.838354 8.750746 5.378755 5.505759 25 C 6.509433 1.320305 1.352107 12.076883 4.057655 26 C 3.734518 7.966542 9.785653 4.820135 6.773417 27 C 2.820505 6.748553 8.843629 4.820528 5.594296 28 C 4.865263 8.865843 10.773477 3.501910 7.877766 29 C 4.201955 7.785053 9.922352 3.501764 6.885868 30 C 5.056010 8.788085 10.840027 2.586259 7.930620 31 C 6.448483 9.941460 12.019004 1.159561 9.250386 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464414 2.150590 34 H 3.977657 3.295389 3.911184 11.033748 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809682 36 H 4.013311 5.451975 6.765731 10.959600 2.750763 37 H 3.219195 6.383880 7.831074 10.051023 3.485416 38 H 3.790002 2.022842 4.123776 9.716363 1.926985 39 H 5.191650 3.547490 4.891100 11.394716 2.708172 40 H 7.568697 5.763566 5.187534 15.010763 4.704404 41 H 7.498562 5.172980 5.592714 13.845720 4.699414 42 H 6.386684 3.221632 2.148601 13.040653 3.915747 43 H 3.348696 7.281805 8.626860 7.722536 5.747006 44 H 7.239503 2.096557 2.144254 12.324710 4.891243 45 H 4.094885 8.304351 9.957609 5.620082 7.044968 46 H 2.438862 6.064716 8.217607 5.637022 4.838444 47 H 5.828486 9.780665 11.619503 3.483735 8.844228 48 H 4.828515 7.984455 10.186884 3.483564 7.229446 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400567 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712426 4.803991 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473607 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919798 5.544058 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148078 6.641881 8.275834 6.581771 4.716047 27 C 5.193602 5.855024 7.017623 5.293059 4.109040 28 C 7.334700 7.787181 9.377775 7.640227 5.960082 29 C 6.551964 7.125537 8.283543 6.557389 5.490748 30 C 7.512256 8.002915 9.385553 7.633564 6.287919 31 C 8.883955 9.332413 10.683367 8.931432 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885662 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758211 6.230440 5.516702 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334652 6.773801 8.533728 6.910376 4.843383 46 H 4.539676 5.299250 6.185955 4.506518 3.701972 47 H 8.272091 8.666218 10.353245 8.623257 6.853544 48 H 7.011936 7.589948 8.540390 6.864726 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182261 6.836479 4.138222 4.804113 22 C 6.631673 7.218597 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135699 7.347302 5.119576 4.766329 26 C 9.090076 9.062552 2.502876 10.450994 10.430044 27 C 8.091665 7.500121 2.474412 9.379040 8.864374 28 C 10.282302 10.051874 3.768529 11.633161 11.429286 29 C 9.407512 8.662794 3.750553 10.676332 10.014041 30 C 10.429315 9.877554 4.258803 11.740250 11.245346 31 C 11.772179 11.092169 5.685481 13.067064 12.447789 32 H 2.762476 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630852 5.440120 5.704021 34 H 2.948163 4.200788 4.651003 4.234488 5.202745 35 H 4.557932 3.782473 4.044919 5.573188 4.940646 36 H 3.381484 2.936558 5.318355 4.156432 3.786628 37 H 4.560222 4.568665 4.300817 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695436 7.065723 4.017383 5.210510 43 H 7.544016 8.250231 2.210283 8.889649 9.512393 44 H 5.393262 4.648679 8.085245 5.858488 5.160900 45 H 9.206336 9.448686 2.733146 10.574232 10.794309 46 H 7.338024 6.552460 2.660211 8.576783 7.901062 47 H 11.206766 11.074435 4.640932 12.568366 12.452173 48 H 9.750056 8.750488 4.615133 10.960456 10.063484 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896169 2.531850 9.738074 0.000000 25 C 2.087128 7.657137 5.202363 8.122372 0.000000 26 C 8.912033 3.017936 11.033320 1.399095 9.211211 27 C 8.140945 3.764919 9.692023 1.398718 8.031350 28 C 9.995269 4.397661 12.129705 2.417545 10.091990 29 C 9.311908 4.943820 10.918188 2.418290 9.023403 30 C 10.180752 5.202235 12.081990 2.792497 10.010071 31 C 11.435985 6.605466 13.346893 4.219194 11.123335 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661789 3.880025 34 H 2.642349 4.406191 5.187507 5.937283 4.126707 35 H 6.316049 4.846364 5.701780 4.825974 6.494116 36 H 5.972492 5.788609 4.296801 6.344104 6.424783 37 H 6.863832 4.692763 5.909633 5.329513 7.510076 38 H 3.744431 5.590374 5.040450 5.599355 3.221508 39 H 4.668129 7.182935 3.363000 7.318865 4.213462 40 H 4.589899 8.502858 2.156405 9.959575 5.817654 41 H 5.635225 9.353976 2.137014 9.740749 5.274188 42 H 1.077115 6.822268 4.895848 8.238257 3.143541 43 H 7.510258 1.076282 9.768352 2.937915 8.440970 44 H 3.128000 8.504366 5.727431 8.732391 1.077059 45 H 9.000770 2.719393 11.276768 2.156605 9.518192 46 H 7.564417 4.027195 8.791884 2.139454 7.352840 47 H 10.826378 5.055562 13.115514 3.397027 10.980829 48 H 9.685519 5.882181 11.069350 3.398071 9.184602 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702844 5.015460 6.812545 6.246675 7.051492 34 H 6.926120 6.455717 8.163730 7.767718 8.539668 35 H 6.178029 4.575529 7.103506 5.757185 6.927187 36 H 7.653872 6.268799 8.694718 7.498275 8.630451 37 H 6.516999 5.459058 7.590386 6.699655 7.673564 38 H 6.893165 5.304373 7.759152 6.382713 7.540163 39 H 8.694831 6.926211 9.576348 7.996857 9.269800 40 H 11.122586 10.212825 12.353142 11.537413 12.547656 41 H 11.112823 9.388607 12.037279 10.458550 11.743531 42 H 9.189144 8.637076 10.351269 9.863130 10.662424 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824038 8.501906 10.603480 9.386272 10.405862 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369737 3.318823 0.000000 34 H 9.909644 2.561362 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512961 1.770743 37 H 8.970897 2.478217 4.894754 4.821676 1.768294 38 H 8.712989 4.021778 2.544818 3.482210 3.454302 39 H 10.416281 4.278373 4.487961 4.651814 3.448697 40 H 13.900909 4.516142 6.118426 4.701626 6.456238 41 H 12.881485 5.765940 6.551650 6.204198 5.486981 42 H 11.963642 4.685914 3.630385 2.540571 6.708076 43 H 6.614388 5.154724 4.596223 5.166090 5.904497 44 H 11.431862 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834550 5.859187 6.894213 6.664318 46 H 4.584629 5.546047 4.577526 5.998540 3.685764 47 H 2.667699 8.937588 7.673776 8.976707 8.130985 48 H 2.667345 8.015180 6.766074 8.330122 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061479 4.608894 2.381230 0.000000 40 H 4.977972 6.181910 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337564 4.233709 43 H 6.830313 5.665798 6.565455 8.234396 9.341079 44 H 7.102099 8.264602 3.738403 4.569290 6.585290 45 H 7.989387 6.769416 7.382071 9.192564 11.158776 46 H 5.410868 4.803455 4.448981 5.924427 9.460421 47 H 9.689960 8.521321 8.766943 10.624887 13.251721 48 H 7.718209 7.075937 6.508045 7.980998 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468764 0.000000 44 H 5.468509 4.156261 9.291876 0.000000 45 H 11.550451 9.158594 2.244484 10.208136 0.000000 46 H 8.378205 8.119758 4.776442 7.796028 4.282053 47 H 13.082084 11.137549 4.688974 11.499908 2.448325 48 H 10.401986 10.321784 6.323698 9.439432 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195902065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797738804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2328 2221. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000713 -0.000003252 -0.000001997 2 9 0.000000405 -0.000003346 -0.000000815 3 9 0.000000142 0.000000006 -0.000000520 4 8 -0.000000209 0.000001361 0.000000634 5 7 -0.000000693 -0.000001716 0.000003153 6 7 0.000000283 0.000000144 -0.000001461 7 7 -0.000000783 -0.000000186 0.000003804 8 7 -0.000000956 -0.000002380 0.000005190 9 7 -0.000000465 0.000004813 0.000000401 10 6 0.000000029 -0.000000287 0.000000001 11 6 0.000000412 -0.000000638 -0.000001889 12 6 -0.000000145 -0.000001859 0.000001333 13 6 0.000000057 -0.000000214 -0.000000103 14 6 0.000000608 0.000001021 -0.000003100 15 6 0.000000484 -0.000001032 -0.000001709 16 6 0.000000189 -0.000001748 -0.000000535 17 6 -0.000000152 0.000001404 0.000000106 18 6 0.000000263 -0.000000684 -0.000001293 19 6 0.000000267 -0.000001708 -0.000000712 20 6 -0.000000118 0.000001495 0.000000038 21 6 -0.000000610 -0.000002832 0.000003641 22 6 0.000000486 -0.000002491 -0.000001600 23 6 0.000000084 -0.000000067 -0.000000388 24 6 0.000000203 0.000000514 -0.000001029 25 6 -0.000001063 -0.000000432 0.000005157 26 6 0.000000265 -0.000000183 -0.000000976 27 6 0.000000008 0.000002348 -0.000000654 28 6 0.000000105 0.000000933 -0.000000691 29 6 -0.000000165 0.000003439 -0.000000207 30 6 -0.000000218 0.000002739 -0.000000312 31 6 -0.000000171 0.000003929 0.000000041 32 1 0.000000632 -0.000001815 -0.000002365 33 1 -0.000000227 -0.000001622 0.000001648 34 1 0.000000040 -0.000003167 0.000000785 35 1 0.000000414 0.000002200 -0.000002581 36 1 0.000000604 0.000001335 -0.000003182 37 1 0.000000912 0.000000727 -0.000004420 38 1 -0.000000517 0.000001442 0.000001906 39 1 -0.000000268 0.000002606 0.000000471 40 1 0.000000423 -0.000002926 -0.000001017 41 1 -0.000000236 0.000002760 0.000000241 42 1 -0.000000354 -0.000004168 0.000003002 43 1 0.000000587 -0.000003405 -0.000001704 44 1 -0.000001382 0.000000436 0.000006203 45 1 0.000000394 -0.000001588 -0.000001339 46 1 -0.000000079 0.000002852 -0.000000539 47 1 0.000000142 0.000000386 -0.000000710 48 1 -0.000000339 0.000004855 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000033 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= -3.00D-11 DEPred=-4.52D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00232 0.00322 0.00379 0.00625 Eigenvalues --- 0.00835 0.01004 0.01310 0.01460 0.01612 Eigenvalues --- 0.01764 0.01873 0.01957 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02206 0.02230 0.02236 Eigenvalues --- 0.02241 0.02245 0.02257 0.02286 0.02290 Eigenvalues --- 0.02306 0.02317 0.02322 0.02336 0.02512 Eigenvalues --- 0.02546 0.02628 0.02781 0.03309 0.04058 Eigenvalues --- 0.04942 0.05024 0.05234 0.05529 0.05672 Eigenvalues --- 0.05692 0.05756 0.06014 0.06542 0.06618 Eigenvalues --- 0.07650 0.08345 0.08658 0.09398 0.12585 Eigenvalues --- 0.14791 0.15382 0.15570 0.15974 0.15990 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16028 0.16060 0.16097 0.16538 0.17414 Eigenvalues --- 0.18260 0.20153 0.20711 0.21968 0.22174 Eigenvalues --- 0.22827 0.22948 0.23121 0.24044 0.24120 Eigenvalues --- 0.24321 0.24747 0.24770 0.24969 0.25092 Eigenvalues --- 0.25287 0.25902 0.27157 0.27192 0.27909 Eigenvalues --- 0.28680 0.29512 0.29965 0.30890 0.32248 Eigenvalues --- 0.33334 0.33798 0.34403 0.34926 0.35007 Eigenvalues --- 0.35057 0.35088 0.35390 0.35591 0.35895 Eigenvalues --- 0.35936 0.35956 0.35991 0.36033 0.36069 Eigenvalues --- 0.36149 0.36390 0.36504 0.36575 0.37051 Eigenvalues --- 0.37784 0.41718 0.42785 0.43072 0.43309 Eigenvalues --- 0.43700 0.45065 0.45638 0.46472 0.46955 Eigenvalues --- 0.47179 0.47473 0.47969 0.48274 0.48450 Eigenvalues --- 0.48792 0.49931 0.50315 0.51687 0.52762 Eigenvalues --- 0.53552 0.53816 0.56128 0.57467 0.61887 Eigenvalues --- 0.65767 0.66833 1.28693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.05276304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70217 0.29783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 -0.00000 0.00000 0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 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0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.335651D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599845 2 9 0 -3.557523 -0.954955 1.730061 3 9 0 -6.923279 -0.957162 -1.512506 4 8 0 -0.782780 0.322832 -1.210379 5 7 0 -2.190306 1.985952 0.815402 6 7 0 1.565141 -1.041408 0.233796 7 7 0 -1.982451 2.729211 -0.292483 8 7 0 -3.806082 3.454698 0.810821 9 7 0 8.666795 0.761364 -1.745555 10 6 0 -1.503947 -0.181643 -0.113382 11 6 0 -0.863045 -1.543067 0.272760 12 6 0 -1.380798 0.813994 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470799 -0.935626 15 6 0 0.493389 -1.361061 0.887098 16 6 0 -3.929601 -0.772989 0.443073 17 6 0 -3.407208 -0.213518 -1.795958 18 6 0 2.658290 -0.932643 1.062053 19 6 0 -5.260554 -0.968896 0.133984 20 6 0 -4.733962 -0.399607 -2.159411 21 6 0 -3.286101 2.421699 1.449389 22 6 0 2.398954 -1.179845 2.382898 23 6 0 -5.637167 -0.774500 -1.182765 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976468 3.597022 -0.247327 26 6 0 5.120968 -0.529067 1.253711 27 6 0 4.036766 -0.265022 -0.881346 28 6 0 6.332994 -0.185568 0.687563 29 6 0 5.244097 0.079101 -1.459181 30 6 0 6.400919 0.121012 -0.675744 31 6 0 7.650905 0.474449 -1.265731 32 1 0 -1.516427 -1.984724 1.025788 33 1 0 -0.338444 1.115717 1.144990 34 1 0 -1.705061 0.377090 1.998841 35 1 0 -0.101383 -2.047768 -1.676938 36 1 0 -1.756113 -2.607129 -1.386223 37 1 0 -0.393855 -3.444488 -0.632669 38 1 0 -1.026624 1.258992 -1.300819 39 1 0 -2.679432 0.074222 -2.539688 40 1 0 -5.971773 -1.258446 0.891824 41 1 0 -5.066949 -0.258629 -3.176645 42 1 0 -3.653564 1.968089 2.354588 43 1 0 3.073661 -1.158544 3.221170 44 1 0 -3.098451 4.356336 -1.001397 45 1 0 5.086138 -0.769568 2.306662 46 1 0 3.136930 -0.299029 -1.476876 47 1 0 7.227893 -0.155354 1.291813 48 1 0 5.297862 0.316063 -2.511859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518755 4.240062 6.279761 0.000000 5 N 4.941250 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075633 4.858657 7 N 5.852341 4.488275 6.284074 2.841198 1.350203 8 N 7.008619 4.511300 5.880414 4.799395 2.183568 9 N 9.328523 12.824180 15.686237 9.474871 11.222066 10 C 3.786709 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411427 2.822563 14 C 3.954062 4.141138 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785908 3.399152 5.780881 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029226 5.791426 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066700 5.110270 6.665802 25 C 6.972070 4.996818 6.157807 4.057100 2.083985 26 C 4.692451 8.701982 12.365238 6.453813 7.744169 27 C 4.963107 8.060314 11.000000 4.866400 6.835368 28 C 6.063483 9.975022 13.459733 7.382065 8.796503 29 C 6.277297 9.418548 12.211541 6.036932 8.005008 30 C 6.748448 10.301271 13.393913 7.206393 8.916876 31 C 8.171240 11.689603 14.646408 8.435230 10.171784 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236952 3.872010 7.397240 2.524651 2.072518 34 H 3.184651 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510323 5.181337 36 H 4.820731 3.960553 5.425675 3.092405 5.111954 37 H 3.909477 4.667875 7.042321 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892376 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180637 2.589067 4.749569 5.408296 42 H 5.648139 2.990559 5.848294 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058485 6.586723 44 H 7.925312 5.990110 6.566872 4.655659 3.121571 45 H 4.421453 8.664855 12.603465 6.928716 7.922334 46 H 4.892313 7.451871 10.081777 3.977670 6.233388 47 H 6.760437 10.823892 14.448626 8.405981 9.670296 48 H 7.097881 9.900869 12.327859 6.218368 8.362527 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589553 10.926586 13.013907 0.000000 10 C 3.206092 2.955353 4.401926 10.343947 0.000000 11 C 2.479771 4.452520 5.824829 10.010087 1.553492 12 C 3.578123 2.420345 3.594050 10.431950 1.543457 13 C 4.636087 3.281086 4.147202 11.760149 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245448 12.876860 2.557954 17 C 5.434110 3.598614 4.517766 12.113400 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389745 19 C 6.826809 4.960225 4.705505 14.159714 3.846174 20 C 6.768902 4.565714 4.953676 13.457318 3.829719 21 C 6.083200 2.197313 1.321075 12.483433 3.520755 22 C 2.309340 6.452526 7.902714 7.752306 4.739246 23 C 7.345143 5.140579 5.021292 14.397185 4.310287 24 C 2.448478 6.838355 8.750745 5.378756 5.505759 25 C 6.509433 1.320305 1.352107 12.076888 4.057656 26 C 3.734518 7.966533 9.785641 4.820135 6.773414 27 C 2.820505 6.748567 8.843642 4.820529 5.594302 28 C 4.865264 8.865835 10.773467 3.501910 7.877764 29 C 4.201956 7.785067 9.922364 3.501764 6.885874 30 C 5.056010 8.788088 10.840029 2.586259 7.930622 31 C 6.448483 9.941464 12.019006 1.159561 9.250388 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017797 2.715225 4.196072 9.464414 2.150590 34 H 3.977655 3.295389 3.911183 11.033747 2.194109 35 H 2.727813 5.317392 7.084552 9.207436 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219195 6.383880 7.831074 10.051023 3.485416 38 H 3.790003 2.022842 4.123777 9.716367 1.926985 39 H 5.191651 3.547490 4.891101 11.394722 2.708173 40 H 7.568697 5.763565 5.187534 15.010765 4.704404 41 H 7.498563 5.172979 5.592716 13.845726 4.699414 42 H 6.386683 3.221632 2.148601 13.040652 3.915747 43 H 3.348696 7.281804 8.626857 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324715 4.891244 45 H 4.094886 8.304333 9.957587 5.620082 7.044961 46 H 2.438862 6.064742 8.217631 5.637022 4.838454 47 H 5.828487 9.780652 11.619486 3.483735 8.844224 48 H 4.828515 7.984477 10.186905 3.483564 7.229454 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544057 6.993838 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641872 8.275832 6.581775 4.716048 27 C 5.193602 5.855032 7.017629 5.293055 4.109041 28 C 7.334701 7.787175 9.377774 7.640231 5.960082 29 C 6.551964 7.125544 8.283548 6.557386 5.490749 30 C 7.512257 8.002915 9.385555 7.633564 6.287920 31 C 8.883956 9.332414 10.683370 8.931433 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334653 6.773786 8.533723 6.910384 4.843384 46 H 4.539676 5.299266 6.185964 4.506509 3.701972 47 H 8.272092 8.666207 10.353242 8.623263 6.853545 48 H 7.011936 7.589960 8.540398 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182262 6.836477 4.138223 4.804114 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083483 25 C 4.525717 4.135700 7.347301 5.119576 4.766329 26 C 9.090073 9.062551 2.502876 10.450992 10.430043 27 C 8.091669 7.500127 2.474412 9.379045 8.864380 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407516 8.662801 3.750553 10.676336 10.014047 30 C 10.429316 9.877558 4.258803 11.740252 11.245350 31 C 11.772181 11.092173 5.685481 13.067066 12.447794 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202745 35 H 4.557934 3.782475 4.044919 5.573190 4.940648 36 H 3.381486 2.936557 5.318356 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695438 7.065720 4.017385 5.210512 43 H 7.544014 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648680 8.085245 5.858487 5.160900 45 H 9.206330 9.448682 2.733147 10.574227 10.794306 46 H 7.338031 6.552470 2.660212 8.576790 7.901071 47 H 11.206762 11.074434 4.640932 12.568362 12.452172 48 H 9.750063 8.750498 4.615133 10.960463 10.063494 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896167 2.531850 9.738075 0.000000 25 C 2.087129 7.657135 5.202363 8.122372 0.000000 26 C 8.912021 3.017935 11.033319 1.399095 9.211200 27 C 8.140956 3.764919 9.692028 1.398718 8.031364 28 C 9.995259 4.397660 12.129704 2.417545 10.091981 29 C 9.311918 4.943820 10.918194 2.418290 9.023417 30 C 10.180752 5.202235 12.081993 2.792497 10.010074 31 C 11.435985 6.605466 13.346896 4.219195 11.123339 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661788 3.880025 34 H 2.642349 4.406188 5.187508 5.937281 4.126708 35 H 6.316050 4.846364 5.701783 4.825975 6.494117 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692764 5.909633 5.329515 7.510076 38 H 3.744432 5.590374 5.040450 5.599357 3.221509 39 H 4.668130 7.182935 3.363000 7.318868 4.213463 40 H 4.589900 8.502856 2.156405 9.959574 5.817653 41 H 5.635226 9.353976 2.137014 9.740751 5.274188 42 H 1.077115 6.822263 4.895850 8.238254 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440969 44 H 3.128000 8.504364 5.727430 8.732392 1.077059 45 H 9.000749 2.719392 11.276764 2.156605 9.518171 46 H 7.564438 4.027196 8.791892 2.139454 7.352867 47 H 10.826362 5.055562 13.115513 3.397028 10.980814 48 H 9.685536 5.882181 11.069358 3.398071 9.184625 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702834 5.015469 6.812537 6.246682 7.051491 34 H 6.926111 6.455723 8.163722 7.767723 8.539667 35 H 6.178034 4.575525 7.103510 5.757182 6.927188 36 H 7.653877 6.268796 8.694722 7.498272 8.630452 37 H 6.517006 5.459051 7.590393 6.699649 7.673565 38 H 6.893160 5.304384 7.759148 6.382724 7.540167 39 H 8.694831 6.926218 9.576349 7.996864 9.269804 40 H 11.122583 10.212828 12.353140 11.537417 12.547657 41 H 11.112823 9.388613 12.037281 10.458557 11.743536 42 H 9.189131 8.637084 10.351258 9.863138 10.662423 43 H 2.908368 4.307736 4.241356 5.305492 5.281464 44 H 9.824028 8.501922 10.603472 9.386289 10.405866 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369737 3.318823 0.000000 34 H 9.909643 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970897 2.478217 4.894753 4.821676 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454301 39 H 10.416287 4.278372 4.487961 4.651814 3.448698 40 H 13.900911 4.516142 6.118426 4.701626 6.456240 41 H 12.881491 5.765939 6.551650 6.204199 5.486983 42 H 11.963641 4.685915 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166086 5.904497 44 H 11.431867 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834552 5.859169 6.894198 6.664326 46 H 4.584629 5.546046 4.577545 5.998553 3.685754 47 H 2.667700 8.937589 7.673763 8.976696 8.130990 48 H 2.667345 8.015179 6.766087 8.330131 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608894 2.381230 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556933 5.337566 4.233710 43 H 6.830313 5.665799 6.565455 8.234397 9.341076 44 H 7.102099 8.264602 3.738403 4.569291 6.585290 45 H 7.989394 6.769430 7.382061 9.192561 11.158770 46 H 5.410860 4.803440 4.449001 5.924438 9.460428 47 H 9.689966 8.521331 8.766936 10.624886 13.251717 48 H 7.718204 7.075927 6.508061 7.981008 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468509 4.156261 9.291875 0.000000 45 H 11.550449 9.158573 2.244481 10.208116 0.000000 46 H 8.378215 8.119776 4.776443 7.796056 4.282053 47 H 13.082084 11.137532 4.688973 11.499893 2.448325 48 H 10.401996 10.321799 6.323699 9.439459 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195224863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797061615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000650 -0.000003226 -0.000002028 2 9 0.000000407 -0.000003345 -0.000000823 3 9 0.000000100 0.000000001 -0.000000534 4 8 -0.000000244 0.000001397 0.000000628 5 7 -0.000000570 -0.000001693 0.000002954 6 7 0.000000250 0.000000139 -0.000001394 7 7 -0.000000798 -0.000000136 0.000003990 8 7 -0.000000927 -0.000002124 0.000005182 9 7 -0.000000350 0.000004851 0.000000349 10 6 -0.000000003 -0.000000286 0.000000035 11 6 0.000000466 -0.000000641 -0.000001847 12 6 -0.000000158 -0.000001832 0.000001339 13 6 0.000000048 -0.000000219 -0.000000139 14 6 0.000000600 0.000001029 -0.000003089 15 6 0.000000446 -0.000001061 -0.000001729 16 6 0.000000262 -0.000001724 -0.000000558 17 6 -0.000000117 0.000001399 0.000000166 18 6 0.000000351 -0.000000644 -0.000001347 19 6 0.000000247 -0.000001713 -0.000000690 20 6 -0.000000096 0.000001502 0.000000014 21 6 -0.000000626 -0.000002937 0.000003612 22 6 0.000000514 -0.000002507 -0.000001636 23 6 0.000000103 -0.000000067 -0.000000385 24 6 0.000000187 0.000000502 -0.000000990 25 6 -0.000001109 -0.000000662 0.000005095 26 6 0.000000281 -0.000000191 -0.000001031 27 6 -0.000000003 0.000002358 -0.000000611 28 6 0.000000106 0.000000936 -0.000000818 29 6 -0.000000053 0.000003482 -0.000000167 30 6 -0.000000057 0.000002772 -0.000000314 31 6 -0.000000542 0.000003822 0.000000201 32 1 0.000000642 -0.000001814 -0.000002379 33 1 -0.000000251 -0.000001634 0.000001647 34 1 0.000000039 -0.000003158 0.000000789 35 1 0.000000411 0.000002195 -0.000002584 36 1 0.000000603 0.000001330 -0.000003189 37 1 0.000000913 0.000000722 -0.000004425 38 1 -0.000000508 0.000001424 0.000001897 39 1 -0.000000278 0.000002601 0.000000469 40 1 0.000000418 -0.000002926 -0.000001010 41 1 -0.000000237 0.000002757 0.000000240 42 1 -0.000000394 -0.000004200 0.000003079 43 1 0.000000603 -0.000003412 -0.000001680 44 1 -0.000001385 0.000000442 0.000006215 45 1 0.000000398 -0.000001625 -0.000001341 46 1 -0.000000089 0.000002884 -0.000000546 47 1 0.000000109 0.000000348 -0.000000725 48 1 -0.000000361 0.000004885 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000029 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= 2.27D-11 DEPred=-6.34D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00256 0.00355 0.00378 0.00636 Eigenvalues --- 0.00838 0.01006 0.01306 0.01476 0.01613 Eigenvalues --- 0.01770 0.01874 0.01956 0.02121 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02230 0.02235 Eigenvalues --- 0.02241 0.02244 0.02257 0.02285 0.02294 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02511 Eigenvalues --- 0.02546 0.02632 0.02788 0.03306 0.04036 Eigenvalues --- 0.04932 0.05008 0.05228 0.05541 0.05671 Eigenvalues --- 0.05715 0.05762 0.06024 0.06530 0.06597 Eigenvalues --- 0.07666 0.08326 0.08673 0.09361 0.12607 Eigenvalues --- 0.14765 0.15357 0.15579 0.15987 0.15993 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16017 Eigenvalues --- 0.16029 0.16059 0.16097 0.16594 0.17412 Eigenvalues --- 0.18202 0.20144 0.20499 0.21917 0.22168 Eigenvalues --- 0.22723 0.22860 0.23120 0.24023 0.24119 Eigenvalues --- 0.24342 0.24645 0.24768 0.24970 0.25085 Eigenvalues --- 0.25287 0.25908 0.27076 0.27262 0.27765 Eigenvalues --- 0.28633 0.29508 0.29984 0.30648 0.32062 Eigenvalues --- 0.33350 0.33796 0.34358 0.34928 0.35010 Eigenvalues --- 0.35060 0.35077 0.35395 0.35592 0.35913 Eigenvalues --- 0.35939 0.35953 0.35986 0.36027 0.36070 Eigenvalues --- 0.36154 0.36365 0.36531 0.36577 0.37062 Eigenvalues --- 0.37689 0.41818 0.42810 0.43067 0.43306 Eigenvalues --- 0.43673 0.44997 0.45436 0.46443 0.47009 Eigenvalues --- 0.47198 0.47470 0.48048 0.48277 0.48451 Eigenvalues --- 0.48828 0.50098 0.50283 0.51692 0.52521 Eigenvalues --- 0.53570 0.53811 0.56096 0.57448 0.61555 Eigenvalues --- 0.65758 0.66828 1.28720 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.41837733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56252 0.43748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.306844D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564549 2.599848 2 9 0 -3.557524 -0.954956 1.730060 3 9 0 -6.923277 -0.957166 -1.512510 4 8 0 -0.782779 0.322834 -1.210377 5 7 0 -2.190309 1.985953 0.815403 6 7 0 1.565141 -1.041406 0.233797 7 7 0 -1.982453 2.729212 -0.292482 8 7 0 -3.806087 3.454697 0.810819 9 7 0 8.666795 0.761357 -1.745559 10 6 0 -1.503947 -0.181641 -0.113380 11 6 0 -0.863044 -1.543066 0.272763 12 6 0 -1.380800 0.813996 1.059565 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774474 -2.470798 -0.935623 15 6 0 0.493390 -1.361058 0.887100 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407206 -0.213518 -1.795958 18 6 0 2.658291 -0.932641 1.062054 19 6 0 -5.260553 -0.968898 0.133981 20 6 0 -4.733960 -0.399608 -2.159413 21 6 0 -3.286106 2.421698 1.449388 22 6 0 2.398955 -1.179840 2.382900 23 6 0 -5.637166 -0.774503 -1.182768 24 6 0 3.955671 -0.572923 0.480650 25 6 0 -2.976472 3.597022 -0.247328 26 6 0 5.120971 -0.529075 1.253709 27 6 0 4.036765 -0.265015 -0.881345 28 6 0 6.332996 -0.185577 0.687560 29 6 0 5.244096 0.079106 -1.459181 30 6 0 6.400920 0.121009 -0.675747 31 6 0 7.650906 0.474445 -1.265734 32 1 0 -1.516426 -1.984722 1.025791 33 1 0 -0.338447 1.115720 1.144993 34 1 0 -1.705064 0.377091 1.998843 35 1 0 -0.101383 -2.047766 -1.676935 36 1 0 -1.756112 -2.607129 -1.386220 37 1 0 -0.393853 -3.444486 -0.632666 38 1 0 -1.026624 1.258994 -1.300816 39 1 0 -2.679430 0.074223 -2.539688 40 1 0 -5.971773 -1.258450 0.891820 41 1 0 -5.066945 -0.258630 -3.176647 42 1 0 -3.653571 1.968088 2.354586 43 1 0 3.073662 -1.158538 3.221172 44 1 0 -3.098454 4.356336 -1.001397 45 1 0 5.086142 -0.769581 2.306658 46 1 0 3.136928 -0.299017 -1.476873 47 1 0 7.227898 -0.155369 1.291807 48 1 0 5.297860 0.316072 -2.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941250 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666598 3.075633 4.858660 7 N 5.852339 4.488276 6.284075 2.841198 1.350203 8 N 7.008619 4.511300 5.880413 4.799395 2.183568 9 N 9.328522 12.824182 15.686235 9.474871 11.222071 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141136 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290672 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251646 9.921462 4.310582 5.664622 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785907 3.399152 5.780880 4.212627 1.338873 22 C 1.710329 5.996367 10.105831 5.029225 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066699 5.110270 6.665806 25 C 6.972069 4.996818 6.157806 4.057100 2.083985 26 C 4.692452 8.701986 12.365238 6.453815 7.744178 27 C 4.963107 8.060315 10.999998 4.866398 6.835368 28 C 6.063484 9.975026 13.459734 7.382066 8.796512 29 C 6.277297 9.418549 12.211538 6.036931 8.005010 30 C 6.748448 10.301273 13.393911 7.206393 8.916881 31 C 8.171240 11.689605 14.646406 8.435229 10.171789 32 H 2.788485 2.392174 6.060766 3.295982 4.032944 33 H 3.236950 3.872010 7.397240 2.524651 2.072518 34 H 3.184652 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974612 6.910476 2.510323 5.181337 36 H 4.820731 3.960550 5.425673 3.092406 5.111953 37 H 3.909478 4.667874 7.042320 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408295 42 H 5.648140 2.990559 5.848292 4.863873 2.123803 43 H 2.442527 6.799815 11.062869 6.058484 6.586724 44 H 7.925311 5.990110 6.566871 4.655659 3.121571 45 H 4.421453 8.664860 12.603467 6.928719 7.922345 46 H 4.892312 7.451870 10.081773 3.977666 6.233384 47 H 6.760437 10.823896 14.448627 8.405983 9.670307 48 H 7.097880 9.900869 12.327855 6.218366 8.362526 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589552 10.926590 13.013914 0.000000 10 C 3.206092 2.955354 4.401926 10.343948 0.000000 11 C 2.479771 4.452520 5.824829 10.010087 1.553492 12 C 3.578126 2.420345 3.594050 10.431955 1.543457 13 C 4.636087 3.281087 4.147201 11.760149 1.526418 14 C 2.980688 5.377076 6.881295 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245448 12.876860 2.557954 17 C 5.434109 3.598614 4.517764 12.113399 2.540567 18 C 1.375796 6.064687 7.816651 6.845031 4.389745 19 C 6.826809 4.960226 4.705505 14.159714 3.846174 20 C 6.768902 4.565714 4.953674 13.457316 3.829718 21 C 6.083202 2.197313 1.321075 12.483440 3.520754 22 C 2.309340 6.452526 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021291 14.397184 4.310287 24 C 2.448478 6.838358 8.750750 5.378755 5.505760 25 C 6.509435 1.320305 1.352107 12.076893 4.057655 26 C 3.734518 7.966540 9.785650 4.820134 6.773417 27 C 2.820505 6.748565 8.843642 4.820528 5.594301 28 C 4.865263 8.865843 10.773477 3.501910 7.877766 29 C 4.201956 7.785066 9.922365 3.501764 6.885873 30 C 5.056010 8.788092 10.840035 2.586259 7.930623 31 C 6.448483 9.941468 12.019013 1.159561 9.250389 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017800 2.715225 4.196072 9.464420 2.150590 34 H 3.977658 3.295389 3.911183 11.033752 2.194109 35 H 2.727812 5.317393 7.084551 9.207434 2.809682 36 H 4.013310 5.451975 6.765730 10.959599 2.750763 37 H 3.219193 6.383880 7.831074 10.051020 3.485416 38 H 3.790003 2.022842 4.123776 9.716368 1.926985 39 H 5.191650 3.547490 4.891099 11.394719 2.708172 40 H 7.568697 5.763566 5.187534 15.010765 4.704404 41 H 7.498562 5.172979 5.592714 13.845722 4.699414 42 H 6.386686 3.221632 2.148601 13.040660 3.915747 43 H 3.348696 7.281803 8.626859 7.722536 5.747005 44 H 7.239506 2.096557 2.144254 12.324721 4.891243 45 H 4.094886 8.304343 9.957600 5.620082 7.044965 46 H 2.438862 6.064736 8.217625 5.637022 4.838451 47 H 5.828487 9.780661 11.619499 3.483735 8.844227 48 H 4.828515 7.984474 10.186903 3.483564 7.229453 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400568 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712426 4.803991 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432122 5.994421 5.376802 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919798 5.544061 6.993839 5.289804 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148078 6.641879 8.275834 6.581772 4.716048 27 C 5.193602 5.855033 7.017627 5.293056 4.109041 28 C 7.334701 7.787181 9.377776 7.640228 5.960082 29 C 6.551964 7.125546 8.283547 6.557385 5.490749 30 C 7.512256 8.002919 9.385555 7.633563 6.287920 31 C 8.883956 9.332418 10.683370 8.931430 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736588 39 H 3.718166 3.897220 2.125150 3.560760 4.885662 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944615 2.859107 3.758211 6.230440 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334653 6.773795 8.533725 6.910380 4.843384 46 H 4.539676 5.299263 6.185961 4.506512 3.701972 47 H 8.272091 8.666215 10.353244 8.623260 6.853545 48 H 7.011936 7.589960 8.540396 6.864721 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182260 6.836480 4.138222 4.804112 22 C 6.631673 7.218597 1.368574 7.985625 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715184 1.466500 9.231238 9.083482 25 C 4.525717 4.135698 7.347304 5.119576 4.766328 26 C 9.090075 9.062551 2.502876 10.450994 10.430044 27 C 8.091668 7.500124 2.474412 9.379043 8.864377 28 C 10.282302 10.051874 3.768529 11.633161 11.429286 29 C 9.407516 8.662798 3.750553 10.676335 10.014045 30 C 10.429317 9.877556 4.258803 11.740252 11.245348 31 C 11.772181 11.092171 5.685481 13.067066 12.447792 32 H 2.762476 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630853 5.440121 5.704021 34 H 2.948164 4.200788 4.651004 4.234489 5.202745 35 H 4.557932 3.782473 4.044919 5.573187 4.940646 36 H 3.381483 2.936558 5.318355 4.156431 3.786628 37 H 4.560221 4.568665 4.300816 5.513715 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353145 4.695436 7.065724 4.017383 5.210510 43 H 7.544016 8.250231 2.210283 8.889648 9.512393 44 H 5.393262 4.648679 8.085246 5.858487 5.160899 45 H 9.206334 9.448684 2.733147 10.574231 10.794307 46 H 7.338029 6.552466 2.660212 8.576788 7.901067 47 H 11.206765 11.074435 4.640932 12.568365 12.452173 48 H 9.750061 8.750494 4.615133 10.960461 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761452 8.800996 0.000000 24 C 7.896172 2.531850 9.738075 0.000000 25 C 2.087129 7.657136 5.202362 8.122376 0.000000 26 C 8.912030 3.017936 11.033320 1.399095 9.211208 27 C 8.140957 3.764919 9.692026 1.398718 8.031363 28 C 9.995268 4.397660 12.129705 2.417545 10.091990 29 C 9.311920 4.943820 10.918192 2.418290 9.023417 30 C 10.180758 5.202235 12.081992 2.792497 10.010079 31 C 11.435992 6.605466 13.346895 4.219194 11.123344 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661793 3.880025 34 H 2.642349 4.406190 5.187507 5.937285 4.126707 35 H 6.316049 4.846365 5.701780 4.825974 6.494116 36 H 5.972491 5.788609 4.296800 6.344104 6.424783 37 H 6.863832 4.692764 5.909632 5.329512 7.510076 38 H 3.744431 5.590373 5.040451 5.599357 3.221509 39 H 4.668128 7.182934 3.363000 7.318866 4.213461 40 H 4.589899 8.502858 2.156405 9.959576 5.817654 41 H 5.635224 9.353976 2.137014 9.740750 5.274187 42 H 1.077115 6.822266 4.895848 8.238260 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504365 5.727430 8.732396 1.077059 45 H 9.000762 2.719393 11.276766 2.156605 9.518183 46 H 7.564434 4.027195 8.791889 2.139454 7.352861 47 H 10.826374 5.055562 13.115514 3.397027 10.980825 48 H 9.685535 5.882181 11.069355 3.398071 9.184622 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702842 5.015471 6.812545 6.246685 7.051497 34 H 6.926118 6.455725 8.163730 7.767725 8.539672 35 H 6.178031 4.575525 7.103508 5.757182 6.927186 36 H 7.653874 6.268796 8.694719 7.498272 8.630450 37 H 6.517001 5.459052 7.590387 6.699649 7.673562 38 H 6.893164 5.304381 7.759151 6.382722 7.540168 39 H 8.694830 6.926215 9.576349 7.996861 9.269802 40 H 11.122585 10.212828 12.353142 11.537416 12.547657 41 H 11.112822 9.388610 12.037280 10.458553 11.743533 42 H 9.189142 8.637086 10.351269 9.863141 10.662429 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824036 8.501920 10.603480 9.386288 10.405871 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369743 3.318823 0.000000 34 H 9.909648 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970894 2.478217 4.894754 4.821676 1.768294 38 H 8.712994 4.021778 2.544818 3.482210 3.454302 39 H 10.416284 4.278373 4.487961 4.651814 3.448697 40 H 13.900911 4.516142 6.118426 4.701626 6.456238 41 H 12.881488 5.765940 6.551649 6.204198 5.486981 42 H 11.963648 4.685914 3.630385 2.540571 6.708076 43 H 6.614388 5.154724 4.596222 5.166089 5.904497 44 H 11.431872 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834551 5.859180 6.894207 6.664322 46 H 4.584628 5.546046 4.577542 5.998551 3.685757 47 H 2.667699 8.937588 7.673773 8.976705 8.130987 48 H 2.667345 8.015179 6.766088 8.330131 5.952869 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977972 6.181909 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337564 4.233708 43 H 6.830314 5.665799 6.565454 8.234396 9.341079 44 H 7.102099 8.264602 3.738403 4.569289 6.585290 45 H 7.989391 6.769423 7.382066 9.192562 11.158774 46 H 5.410863 4.803444 4.448995 5.924433 9.460426 47 H 9.689963 8.521324 8.766940 10.624886 13.251720 48 H 7.718204 7.075928 6.508058 7.981004 11.877237 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468508 4.156261 9.291875 0.000000 45 H 11.550450 9.158586 2.244482 10.208127 0.000000 46 H 8.378210 8.119773 4.776443 7.796049 4.282053 47 H 13.082084 11.137545 4.688974 11.499905 2.448325 48 H 10.401991 10.321799 6.323698 9.439455 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194828649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796665387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000642 -0.000003276 -0.000002037 2 9 0.000000401 -0.000003342 -0.000000822 3 9 0.000000107 0.000000002 -0.000000526 4 8 -0.000000226 0.000001384 0.000000632 5 7 -0.000000449 -0.000001760 0.000002939 6 7 0.000000309 0.000000130 -0.000001369 7 7 -0.000000919 -0.000000232 0.000003954 8 7 -0.000001002 -0.000002168 0.000004990 9 7 -0.000000393 0.000004840 0.000000366 10 6 0.000000004 -0.000000299 0.000000038 11 6 0.000000446 -0.000000603 -0.000001833 12 6 -0.000000178 -0.000001810 0.000001341 13 6 0.000000038 -0.000000217 -0.000000136 14 6 0.000000607 0.000001013 -0.000003086 15 6 0.000000424 -0.000001045 -0.000001729 16 6 0.000000241 -0.000001735 -0.000000555 17 6 -0.000000120 0.000001396 0.000000163 18 6 0.000000375 -0.000000638 -0.000001365 19 6 0.000000265 -0.000001708 -0.000000685 20 6 -0.000000105 0.000001499 0.000000019 21 6 -0.000000566 -0.000002866 0.000003658 22 6 0.000000541 -0.000002474 -0.000001685 23 6 0.000000093 -0.000000062 -0.000000399 24 6 0.000000174 0.000000494 -0.000000973 25 6 -0.000001058 -0.000000499 0.000005253 26 6 0.000000213 -0.000000191 -0.000001051 27 6 -0.000000055 0.000002323 -0.000000546 28 6 0.000000078 0.000000911 -0.000000647 29 6 -0.000000211 0.000003453 -0.000000251 30 6 -0.000000109 0.000002751 -0.000000261 31 6 -0.000000258 0.000003903 0.000000072 32 1 0.000000643 -0.000001811 -0.000002384 33 1 -0.000000260 -0.000001629 0.000001649 34 1 0.000000044 -0.000003163 0.000000783 35 1 0.000000419 0.000002200 -0.000002593 36 1 0.000000605 0.000001332 -0.000003187 37 1 0.000000914 0.000000722 -0.000004426 38 1 -0.000000509 0.000001428 0.000001899 39 1 -0.000000279 0.000002598 0.000000470 40 1 0.000000414 -0.000002925 -0.000001011 41 1 -0.000000238 0.000002757 0.000000237 42 1 -0.000000401 -0.000004218 0.000003118 43 1 0.000000601 -0.000003406 -0.000001683 44 1 -0.000001383 0.000000422 0.000006219 45 1 0.000000400 -0.000001596 -0.000001349 46 1 -0.000000067 0.000002865 -0.000000551 47 1 0.000000130 0.000000378 -0.000000722 48 1 -0.000000341 0.000004876 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000015 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= 3.00D-11 DEPred=-2.31D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00245 0.00341 0.00374 0.00628 Eigenvalues --- 0.00838 0.01005 0.01311 0.01466 0.01613 Eigenvalues --- 0.01763 0.01874 0.01961 0.02121 0.02126 Eigenvalues --- 0.02181 0.02190 0.02208 0.02230 0.02235 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02292 Eigenvalues --- 0.02305 0.02317 0.02322 0.02336 0.02512 Eigenvalues --- 0.02547 0.02632 0.02787 0.03309 0.04052 Eigenvalues --- 0.04940 0.05019 0.05231 0.05533 0.05671 Eigenvalues --- 0.05698 0.05758 0.06018 0.06523 0.06610 Eigenvalues --- 0.07647 0.08338 0.08659 0.09372 0.12593 Eigenvalues --- 0.14797 0.15354 0.15577 0.15979 0.15990 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16015 Eigenvalues --- 0.16028 0.16061 0.16098 0.16549 0.17413 Eigenvalues --- 0.18250 0.20143 0.20584 0.21947 0.22166 Eigenvalues --- 0.22837 0.22880 0.23104 0.24062 0.24087 Eigenvalues --- 0.24332 0.24682 0.24769 0.24971 0.25084 Eigenvalues --- 0.25292 0.25900 0.27163 0.27260 0.27865 Eigenvalues --- 0.28687 0.29511 0.30020 0.30800 0.32293 Eigenvalues --- 0.33342 0.33842 0.34395 0.34919 0.35009 Eigenvalues --- 0.35056 0.35076 0.35387 0.35598 0.35906 Eigenvalues --- 0.35939 0.35957 0.35990 0.36026 0.36071 Eigenvalues --- 0.36152 0.36358 0.36517 0.36582 0.37053 Eigenvalues --- 0.37772 0.41781 0.42772 0.43073 0.43370 Eigenvalues --- 0.43701 0.45048 0.45578 0.46478 0.46972 Eigenvalues --- 0.47174 0.47469 0.47986 0.48275 0.48448 Eigenvalues --- 0.48778 0.49966 0.50291 0.51693 0.52569 Eigenvalues --- 0.53560 0.53817 0.56112 0.57465 0.61817 Eigenvalues --- 0.65748 0.66863 1.28727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.25385054D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.89848923D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 D14 -2.23654 0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 0.00000 0.00000 0.00000 0.00000 -0.16938 D16 -0.02085 0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 0.00000 0.00000 -0.00000 -0.00000 -3.01606 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 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D48 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10134 0.00000 0.00000 -0.00000 -0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84487 -0.00000 0.00000 -0.00000 -0.00000 1.84487 D64 -1.29067 0.00000 0.00000 -0.00000 -0.00000 -1.29067 D65 -2.27491 -0.00000 0.00000 -0.00000 -0.00000 -2.27491 D66 0.87274 0.00000 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-0.00000 -0.00564 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06970 -0.00000 0.00000 -0.00004 -0.00004 -3.06974 D90 0.07159 -0.00000 0.00000 -0.00004 -0.00004 0.07156 D91 0.07391 -0.00000 0.00000 -0.00004 -0.00004 0.07387 D92 -3.06798 -0.00000 0.00000 -0.00004 -0.00004 -3.06801 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.268608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564557 2.599839 2 9 0 -3.557521 -0.954962 1.730058 3 9 0 -6.923281 -0.957157 -1.512504 4 8 0 -0.782782 0.322836 -1.210380 5 7 0 -2.190307 1.985950 0.815408 6 7 0 1.565141 -1.041408 0.233791 7 7 0 -1.982454 2.729212 -0.292475 8 7 0 -3.806083 3.454696 0.810834 9 7 0 8.666801 0.761356 -1.745551 10 6 0 -1.503948 -0.181642 -0.113383 11 6 0 -0.863045 -1.543068 0.272753 12 6 0 -1.380798 0.813991 1.059565 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470795 -0.935637 15 6 0 0.493389 -1.361063 0.887092 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407210 -0.213512 -1.795957 18 6 0 2.658289 -0.932642 1.062050 19 6 0 -5.260554 -0.968897 0.133984 20 6 0 -4.733965 -0.399599 -2.159410 21 6 0 -3.286100 2.421695 1.449399 22 6 0 2.398953 -1.179846 2.382894 23 6 0 -5.637169 -0.774497 -1.182764 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976471 3.597023 -0.247315 26 6 0 5.120961 -0.529034 1.253718 27 6 0 4.036775 -0.265056 -0.881355 28 6 0 6.332988 -0.185536 0.687572 29 6 0 5.244108 0.079064 -1.459189 30 6 0 6.400923 0.121008 -0.675743 31 6 0 7.650910 0.474443 -1.265728 32 1 0 -1.516426 -1.984727 1.025780 33 1 0 -0.338444 1.115714 1.144991 34 1 0 -1.705060 0.377083 1.998842 35 1 0 -0.101383 -2.047760 -1.676947 36 1 0 -1.756112 -2.607123 -1.386234 37 1 0 -0.393853 -3.444484 -0.632683 38 1 0 -1.026626 1.258997 -1.300816 39 1 0 -2.679436 0.074231 -2.539688 40 1 0 -5.971772 -1.258450 0.891823 41 1 0 -5.066953 -0.258618 -3.176642 42 1 0 -3.653562 1.968083 2.354597 43 1 0 3.073658 -1.158548 3.221167 44 1 0 -3.098455 4.356339 -1.001382 45 1 0 5.086125 -0.769504 2.306676 46 1 0 3.136946 -0.299089 -1.476892 47 1 0 7.227882 -0.155296 1.291828 48 1 0 5.297880 0.315998 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941245 3.369691 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666600 3.075636 4.858658 7 N 5.852337 4.488275 6.284072 2.841197 1.350203 8 N 7.008614 4.511301 5.880415 4.799396 2.183568 9 N 9.328523 12.824183 15.686244 9.474879 11.222073 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543431 2.883900 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141139 6.358593 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977166 4.290670 16 C 5.210123 1.351995 3.580547 3.719840 3.282610 17 C 6.196996 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251643 9.921463 4.310584 5.664618 19 C 6.520855 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127277 4.583730 21 C 5.785902 3.399154 5.780882 4.212628 1.338873 22 C 1.710329 5.996361 10.105828 5.029225 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066702 5.110273 6.665803 25 C 6.972066 4.996818 6.157806 4.057100 2.083985 26 C 4.692451 8.701975 12.365236 6.453809 7.744152 27 C 4.963108 8.060322 11.000008 4.866416 6.835391 28 C 6.063483 9.975018 13.459733 7.382063 8.796491 29 C 6.277298 9.418555 12.211550 6.036947 8.005031 30 C 6.748449 10.301272 13.393918 7.206399 8.916881 31 C 8.171240 11.689605 14.646414 8.435236 10.171791 32 H 2.788483 2.392174 6.060765 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524651 2.072518 34 H 3.184646 2.297433 6.429586 3.339557 2.055341 35 H 4.386743 4.974614 6.910481 2.510322 5.181337 36 H 4.820731 3.960554 5.425677 3.092404 5.111954 37 H 3.909480 4.667876 7.042323 3.831149 5.900324 38 H 5.131473 4.526946 6.302911 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892375 40 H 6.938875 2.573587 2.603255 5.817675 4.983117 41 H 8.298855 5.180636 2.589067 4.749569 5.408294 42 H 5.648133 2.990562 5.848296 4.863875 2.123803 43 H 2.442527 6.799808 11.062866 6.058485 6.586719 44 H 7.925308 5.990111 6.566870 4.655659 3.121571 45 H 4.421452 8.664843 12.603459 6.928705 7.922301 46 H 4.892314 7.451885 10.081790 3.977698 6.233431 47 H 6.760436 10.823883 14.448623 8.405974 9.670274 48 H 7.097881 9.900881 12.327872 6.218390 8.362563 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926596 13.013916 0.000000 10 C 3.206093 2.955353 4.401927 10.343952 0.000000 11 C 2.479772 4.452519 5.824830 10.010089 1.553492 12 C 3.578124 2.420345 3.594050 10.431955 1.543457 13 C 4.636088 3.281085 4.147203 11.760155 1.526418 14 C 2.980689 5.377075 6.881297 10.012014 2.539380 15 C 1.295235 4.924583 6.456222 8.845345 2.526131 16 C 5.505273 4.074044 4.245450 12.876864 2.557954 17 C 5.434112 3.598612 4.517766 12.113408 2.540567 18 C 1.375797 6.064685 7.816646 6.845032 4.389745 19 C 6.826810 4.960223 4.705507 14.159719 3.846174 20 C 6.768904 4.565711 4.953676 13.457326 3.829718 21 C 6.083201 2.197313 1.321075 12.483440 3.520755 22 C 2.309340 6.452523 7.902709 7.752306 4.739245 23 C 7.345144 5.140577 5.021293 14.397192 4.310287 24 C 2.448479 6.838358 8.750746 5.378756 5.505761 25 C 6.509435 1.320305 1.352107 12.076899 4.057656 26 C 3.734520 7.966516 9.785620 4.820135 6.773409 27 C 2.820504 6.748595 8.843669 4.820529 5.594314 28 C 4.865265 8.865823 10.773451 3.501910 7.877760 29 C 4.201956 7.785094 9.922391 3.501764 6.885885 30 C 5.056011 8.788096 10.840035 2.586259 7.930626 31 C 6.448484 9.941474 12.019014 1.159561 9.250393 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017797 2.715226 4.196071 9.464420 2.150590 34 H 3.977655 3.295389 3.911184 11.033750 2.194109 35 H 2.727814 5.317391 7.084552 9.207437 2.809683 36 H 4.013311 5.451973 6.765733 10.959602 2.750763 37 H 3.219194 6.383879 7.831075 10.051021 3.485416 38 H 3.790005 2.022842 4.123777 9.716376 1.926985 39 H 5.191654 3.547488 4.891101 11.394731 2.708173 40 H 7.568697 5.763564 5.187535 15.010769 4.704404 41 H 7.498566 5.172976 5.592716 13.845735 4.699414 42 H 6.386683 3.221632 2.148601 13.040658 3.915749 43 H 3.348696 7.281801 8.626851 7.722536 5.747003 44 H 7.239506 2.096557 2.144254 12.324728 4.891244 45 H 4.094888 8.304300 9.957548 5.620081 7.044950 46 H 2.438861 6.064792 8.217678 5.637022 4.838475 47 H 5.828488 9.780628 11.619457 3.483735 8.844217 48 H 4.828515 7.984521 10.186949 3.483564 7.229471 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400564 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816255 20 C 4.712426 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155997 6.497085 24 C 4.919798 5.544058 6.993840 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641859 8.275828 6.581783 4.716048 27 C 5.193603 5.855050 7.017639 5.293047 4.109041 28 C 7.334702 7.787165 9.377772 7.640238 5.960083 29 C 6.551965 7.125561 8.283559 6.557379 5.490749 30 C 7.512258 8.002919 9.385559 7.633565 6.287920 31 C 8.883958 9.332419 10.683375 8.931433 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885664 40 H 5.153965 5.039861 3.415769 5.641037 6.465977 41 H 5.587575 5.716965 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758214 6.230443 5.516701 43 H 4.933420 5.329692 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334655 6.773761 8.533714 6.910398 4.843385 46 H 4.539677 5.299299 6.185981 4.506492 3.701972 47 H 8.272093 8.666190 10.353236 8.623274 6.853545 48 H 7.011937 7.589987 8.540414 6.864708 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182262 6.836475 4.138224 4.804114 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715188 1.466500 9.231239 9.083486 25 C 4.525717 4.135699 7.347301 5.119576 4.766328 26 C 9.090068 9.062549 2.502876 10.450988 10.430042 27 C 8.091678 7.500138 2.474412 9.379053 8.864390 28 C 10.282296 10.051874 3.768529 11.633157 11.429286 29 C 9.407525 8.662813 3.750553 10.676345 10.014059 30 C 10.429319 9.877564 4.258804 11.740255 11.245356 31 C 11.772184 11.092180 5.685482 13.067070 12.447801 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704020 34 H 2.948164 4.200788 4.650998 4.234489 5.202745 35 H 4.557935 3.782476 4.044921 5.573191 4.940650 36 H 3.381487 2.936559 5.318357 4.156436 3.786631 37 H 4.560223 4.568666 4.300819 5.513718 5.517136 38 H 3.949352 2.842645 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695439 7.065717 4.017387 5.210513 43 H 7.544011 8.250230 2.210283 8.889643 9.512391 44 H 5.393262 4.648679 8.085244 5.858487 5.160898 45 H 9.206321 9.448676 2.733147 10.574219 10.794300 46 H 7.338046 6.552488 2.660212 8.576804 7.901086 47 H 11.206755 11.074430 4.640932 12.568357 12.452170 48 H 9.750076 8.750515 4.615134 10.960476 10.063509 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761454 8.800993 0.000000 24 C 7.896168 2.531850 9.738077 0.000000 25 C 2.087129 7.657131 5.202362 8.122374 0.000000 26 C 8.912002 3.017934 11.033317 1.399095 9.211181 27 C 8.140979 3.764920 9.692037 1.398718 8.031393 28 C 9.995244 4.397659 12.129704 2.417545 10.091967 29 C 9.311941 4.943821 10.918204 2.418290 9.023446 30 C 10.180757 5.202235 12.081998 2.792497 10.010082 31 C 11.435992 6.605466 13.346902 4.219195 11.123349 32 H 4.767364 4.221348 4.829374 5.677517 5.908337 33 H 3.238352 3.780918 6.088336 4.661788 3.880025 34 H 2.642349 4.406183 5.187507 5.937280 4.126708 35 H 6.316050 4.846366 5.701784 4.825976 6.494117 36 H 5.972494 5.788610 4.296804 6.344106 6.424784 37 H 6.863834 4.692767 5.909635 5.329515 7.510076 38 H 3.744432 5.590372 5.040451 5.599360 3.221509 39 H 4.668130 7.182935 3.363000 7.318872 4.213462 40 H 4.589901 8.502853 2.156405 9.959575 5.817653 41 H 5.635226 9.353976 2.137014 9.740755 5.274187 42 H 1.077115 6.822257 4.895852 8.238254 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440964 44 H 3.128000 8.504361 5.727429 8.732395 1.077059 45 H 9.000713 2.719391 11.276757 2.156605 9.518134 46 H 7.564480 4.027197 8.791906 2.139454 7.352918 47 H 10.826336 5.055560 13.115509 3.397028 10.980787 48 H 9.685574 5.882182 11.069372 3.398071 9.184673 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702817 5.015491 6.812525 6.246702 7.051495 34 H 6.926098 6.455738 8.163712 7.767736 8.539669 35 H 6.178043 4.575517 7.103518 5.757176 6.927189 36 H 7.653884 6.268790 8.694728 7.498267 8.630453 37 H 6.517019 5.459035 7.590403 6.699635 7.673563 38 H 6.893151 5.304405 7.759142 6.382745 7.540174 39 H 8.694829 6.926231 9.576350 7.996878 9.269811 40 H 11.122579 10.212835 12.353137 11.537425 12.547659 41 H 11.112822 9.388624 12.037282 10.458569 11.743543 42 H 9.189113 8.637105 10.351244 9.863158 10.662426 43 H 2.908366 4.307738 4.241355 5.305494 5.281464 44 H 9.824009 8.501953 10.603458 9.386321 10.405876 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369742 3.318824 0.000000 34 H 9.909646 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512963 1.770743 37 H 8.970895 2.478217 4.894753 4.821677 1.768294 38 H 8.713001 4.021778 2.544817 3.482210 3.454301 39 H 10.416295 4.278372 4.487960 4.651814 3.448699 40 H 13.900914 4.516142 6.118426 4.701626 6.456242 41 H 12.881499 5.765939 6.551649 6.204198 5.486985 42 H 11.963646 4.685917 3.630384 2.540571 6.708079 43 H 6.614388 5.154723 4.596218 5.166081 5.904499 44 H 11.431878 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859139 6.894173 6.664340 46 H 4.584628 5.546044 4.577584 5.998580 3.685735 47 H 2.667699 8.937590 7.673743 8.976679 8.131001 48 H 2.667345 8.015178 6.766117 8.330152 5.952856 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381230 0.000000 40 H 4.977977 6.181913 5.966546 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206984 6.988950 4.556933 5.337567 4.233712 43 H 6.830314 5.665801 6.565454 8.234397 9.341072 44 H 7.102099 8.264602 3.738404 4.569290 6.585289 45 H 7.989407 6.769454 7.382042 9.192555 11.158762 46 H 5.410846 4.803409 4.449041 5.924458 9.460440 47 H 9.689976 8.521347 8.766923 10.624884 13.251711 48 H 7.718193 7.075903 6.508093 7.981027 11.877251 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392853 7.468752 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550445 9.158538 2.244476 10.208078 0.000000 46 H 8.378230 8.119814 4.776446 7.796110 4.282053 47 H 13.082083 11.137507 4.688970 11.499865 2.448324 48 H 10.402013 10.321832 6.323700 9.439511 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194088687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795925451 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000701 -0.000003241 -0.000002019 2 9 0.000000413 -0.000003347 -0.000000834 3 9 0.000000123 0.000000001 -0.000000522 4 8 -0.000000214 0.000001384 0.000000614 5 7 -0.000000423 -0.000001796 0.000002791 6 7 0.000000331 0.000000133 -0.000001493 7 7 -0.000000804 -0.000000164 0.000004158 8 7 -0.000000957 -0.000002018 0.000004996 9 7 -0.000000306 0.000004843 0.000000318 10 6 0.000000012 -0.000000219 0.000000040 11 6 0.000000466 -0.000000672 -0.000001849 12 6 -0.000000235 -0.000001728 0.000001341 13 6 0.000000038 -0.000000241 -0.000000115 14 6 0.000000589 0.000001009 -0.000003099 15 6 0.000000334 -0.000001050 -0.000001651 16 6 0.000000225 -0.000001738 -0.000000566 17 6 -0.000000134 0.000001389 0.000000135 18 6 0.000000368 -0.000000682 -0.000001225 19 6 0.000000303 -0.000001707 -0.000000661 20 6 -0.000000091 0.000001502 0.000000017 21 6 -0.000000568 -0.000002913 0.000003665 22 6 0.000000523 -0.000002455 -0.000001697 23 6 0.000000065 -0.000000066 -0.000000416 24 6 0.000000158 0.000000497 -0.000000959 25 6 -0.000001201 -0.000000661 0.000005177 26 6 0.000000312 -0.000000193 -0.000001022 27 6 -0.000000017 0.000002377 -0.000000643 28 6 0.000000129 0.000000925 -0.000000796 29 6 -0.000000099 0.000003490 -0.000000210 30 6 -0.000000014 0.000002751 -0.000000262 31 6 -0.000000591 0.000003847 0.000000238 32 1 0.000000626 -0.000001811 -0.000002386 33 1 -0.000000262 -0.000001640 0.000001659 34 1 0.000000053 -0.000003159 0.000000778 35 1 0.000000424 0.000002203 -0.000002600 36 1 0.000000607 0.000001336 -0.000003184 37 1 0.000000912 0.000000721 -0.000004419 38 1 -0.000000523 0.000001409 0.000001899 39 1 -0.000000280 0.000002607 0.000000475 40 1 0.000000408 -0.000002927 -0.000001013 41 1 -0.000000236 0.000002756 0.000000233 42 1 -0.000000409 -0.000004236 0.000003127 43 1 0.000000588 -0.000003424 -0.000001709 44 1 -0.000001373 0.000000418 0.000006223 45 1 0.000000388 -0.000001629 -0.000001344 46 1 -0.000000082 0.000002893 -0.000000550 47 1 0.000000091 0.000000338 -0.000000733 48 1 -0.000000366 0.000004892 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000042 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= 2.73D-12 DEPred=-3.27D-12 R=-8.35D-01 Trust test=-8.35D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00254 0.00344 0.00379 0.00634 Eigenvalues --- 0.00841 0.01006 0.01305 0.01480 0.01613 Eigenvalues --- 0.01774 0.01874 0.01958 0.02122 0.02126 Eigenvalues --- 0.02181 0.02190 0.02209 0.02231 0.02235 Eigenvalues --- 0.02241 0.02244 0.02257 0.02285 0.02296 Eigenvalues --- 0.02304 0.02317 0.02321 0.02335 0.02511 Eigenvalues --- 0.02546 0.02637 0.02794 0.03308 0.04045 Eigenvalues --- 0.04931 0.05007 0.05228 0.05540 0.05671 Eigenvalues --- 0.05723 0.05769 0.06023 0.06534 0.06601 Eigenvalues --- 0.07656 0.08337 0.08676 0.09358 0.12605 Eigenvalues --- 0.14792 0.15329 0.15575 0.15987 0.15992 Eigenvalues --- 0.15999 0.16002 0.16003 0.16008 0.16017 Eigenvalues --- 0.16030 0.16062 0.16098 0.16580 0.17416 Eigenvalues --- 0.18233 0.20115 0.20523 0.21907 0.22154 Eigenvalues --- 0.22773 0.22858 0.23099 0.24041 0.24103 Eigenvalues --- 0.24351 0.24632 0.24770 0.24973 0.25085 Eigenvalues --- 0.25286 0.25902 0.27126 0.27285 0.27825 Eigenvalues --- 0.28653 0.29506 0.30001 0.30702 0.32137 Eigenvalues --- 0.33328 0.33817 0.34371 0.34923 0.35011 Eigenvalues --- 0.35054 0.35084 0.35391 0.35599 0.35909 Eigenvalues --- 0.35943 0.35953 0.35987 0.36029 0.36069 Eigenvalues --- 0.36153 0.36355 0.36507 0.36577 0.37064 Eigenvalues --- 0.37722 0.41847 0.42852 0.43084 0.43364 Eigenvalues --- 0.43694 0.45033 0.45443 0.46445 0.46984 Eigenvalues --- 0.47172 0.47469 0.48035 0.48271 0.48452 Eigenvalues --- 0.48777 0.50040 0.50289 0.51701 0.52573 Eigenvalues --- 0.53577 0.53819 0.56096 0.57458 0.61729 Eigenvalues --- 0.65739 0.66771 1.28766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.12913637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24057 0.75943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 0.00000 -0.00000 0.00000 -0.00000 2.11111 A29 2.03380 0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 0.00000 2.11710 A38 2.17922 -0.00000 -0.00000 0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 -0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 -0.00000 0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 -0.00000 0.00000 2.20754 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 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2.10900 A73 2.07360 0.00000 -0.00000 0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 -0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 -0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 -0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 -0.00000 0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 -0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 -0.00000 0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 -0.00000 0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13790 0.00000 -0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 -0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 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3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.393661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564560 2.599844 2 9 0 -3.557522 -0.954953 1.730061 3 9 0 -6.923281 -0.957159 -1.512503 4 8 0 -0.782780 0.322829 -1.210381 5 7 0 -2.190303 1.985952 0.815401 6 7 0 1.565140 -1.041409 0.233795 7 7 0 -1.982448 2.729210 -0.292485 8 7 0 -3.806077 3.454700 0.810820 9 7 0 8.666793 0.761371 -1.745552 10 6 0 -1.503946 -0.181644 -0.113383 11 6 0 -0.863046 -1.543069 0.272759 12 6 0 -1.380796 0.813993 1.059562 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774476 -2.470801 -0.935627 15 6 0 0.493388 -1.361064 0.887097 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407209 -0.213519 -1.795958 18 6 0 2.658289 -0.932645 1.062053 19 6 0 -5.260554 -0.968894 0.133986 20 6 0 -4.733963 -0.399607 -2.159410 21 6 0 -3.286096 2.421700 1.449389 22 6 0 2.398954 -1.179849 2.382898 23 6 0 -5.637169 -0.774499 -1.182763 24 6 0 3.955669 -0.572924 0.480651 25 6 0 -2.976464 3.597022 -0.247329 26 6 0 5.120966 -0.529066 1.253712 27 6 0 4.036765 -0.265021 -0.881345 28 6 0 6.332992 -0.185564 0.687565 29 6 0 5.244096 0.079103 -1.459180 30 6 0 6.400918 0.121015 -0.675743 31 6 0 7.650903 0.474455 -1.265729 32 1 0 -1.516427 -1.984725 1.025787 33 1 0 -0.338441 1.115715 1.144987 34 1 0 -1.705059 0.377089 1.998840 35 1 0 -0.101384 -2.047771 -1.676939 36 1 0 -1.756114 -2.607130 -1.386224 37 1 0 -0.393857 -3.444490 -0.632670 38 1 0 -1.026624 1.258990 -1.300821 39 1 0 -2.679434 0.074220 -2.539689 40 1 0 -5.971773 -1.258442 0.891827 41 1 0 -5.066951 -0.258630 -3.176643 42 1 0 -3.653560 1.968092 2.354588 43 1 0 3.073660 -1.158550 3.221170 44 1 0 -3.098447 4.356335 -1.001399 45 1 0 5.086136 -0.769566 2.306663 46 1 0 3.136930 -0.299030 -1.476876 47 1 0 7.227892 -0.155349 1.291814 48 1 0 5.297862 0.316065 -2.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941252 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666599 3.075633 4.858655 7 N 5.852343 4.488275 6.284074 2.841198 1.350203 8 N 7.008621 4.511300 5.880415 4.799395 2.183568 9 N 9.328522 12.824177 15.686237 9.474870 11.222059 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954062 4.141139 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977166 4.290670 16 C 5.210126 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310583 5.664617 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399153 5.780882 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029227 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066699 5.110270 6.665798 25 C 6.972072 4.996817 6.157807 4.057100 2.083985 26 C 4.692451 8.701980 12.365237 6.453813 7.744165 27 C 4.963107 8.060313 11.000000 4.866400 6.835364 28 C 6.063483 9.975020 13.459733 7.382064 8.796498 29 C 6.277297 9.418546 12.211541 6.036931 8.005003 30 C 6.748448 10.301268 13.393913 7.206392 8.916870 31 C 8.171240 11.689601 14.646408 8.435228 10.171778 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236954 3.872010 7.397240 2.524651 2.072518 34 H 3.184652 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974615 6.910481 2.510323 5.181337 36 H 4.820730 3.960555 5.425676 3.092404 5.111954 37 H 3.909476 4.667876 7.042322 3.831149 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938878 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408296 42 H 5.648140 2.990560 5.848296 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058486 6.586723 44 H 7.925314 5.990109 6.566871 4.655659 3.121571 45 H 4.421453 8.664852 12.603464 6.928716 7.922330 46 H 4.892313 7.451870 10.081778 3.977670 6.233385 47 H 6.760437 10.823889 14.448625 8.405980 9.670291 48 H 7.097880 9.900868 12.327860 6.218367 8.362522 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926579 13.013898 0.000000 10 C 3.206091 2.955353 4.401926 10.343945 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578121 2.420345 3.594050 10.431945 1.543457 13 C 4.636086 3.281086 4.147203 11.760148 1.526418 14 C 2.980690 5.377075 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074044 4.245449 12.876858 2.557954 17 C 5.434110 3.598614 4.517767 12.113400 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389744 19 C 6.826809 4.960224 4.705506 14.159713 3.846174 20 C 6.768902 4.565713 4.953677 13.457318 3.829718 21 C 6.083197 2.197313 1.321075 12.483425 3.520755 22 C 2.309340 6.452526 7.902714 7.752306 4.739247 23 C 7.345143 5.140579 5.021294 14.397185 4.310287 24 C 2.448478 6.838352 8.750741 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076880 4.057656 26 C 3.734519 7.966529 9.785635 4.820135 6.773413 27 C 2.820505 6.748563 8.843637 4.820528 5.594301 28 C 4.865264 8.865830 10.773460 3.501910 7.877762 29 C 4.201956 7.785062 9.922358 3.501764 6.885872 30 C 5.056010 8.788082 10.840022 2.586259 7.930620 31 C 6.448483 9.941458 12.018998 1.159561 9.250386 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017793 2.715225 4.196072 9.464408 2.150590 34 H 3.977653 3.295389 3.911184 11.033742 2.194109 35 H 2.727814 5.317392 7.084552 9.207437 2.809683 36 H 4.013312 5.451973 6.765733 10.959603 2.750763 37 H 3.219197 6.383879 7.831075 10.051027 3.485416 38 H 3.790002 2.022842 4.123777 9.716364 1.926985 39 H 5.191652 3.547490 4.891102 11.394722 2.708173 40 H 7.568696 5.763565 5.187534 15.010763 4.704404 41 H 7.498564 5.172979 5.592717 13.845726 4.699414 42 H 6.386680 3.221632 2.148601 13.040645 3.915748 43 H 3.348696 7.281804 8.626856 7.722536 5.747005 44 H 7.239502 2.096557 2.144254 12.324707 4.891243 45 H 4.094886 8.304330 9.957582 5.620082 7.044960 46 H 2.438862 6.064738 8.217627 5.637022 4.838453 47 H 5.828487 9.780646 11.619479 3.483735 8.844222 48 H 4.828515 7.984472 10.186899 3.483564 7.229453 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712426 4.803992 2.431738 4.633037 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473604 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544054 6.993838 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641869 8.275831 6.581776 4.716048 27 C 5.193602 5.855028 7.017628 5.293057 4.109041 28 C 7.334701 7.787170 9.377773 7.640233 5.960082 29 C 6.551964 7.125540 8.283547 6.557387 5.490749 30 C 7.512257 8.002910 9.385554 7.633566 6.287920 31 C 8.883956 9.332409 10.683369 8.931434 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153965 5.039861 3.415769 5.641037 6.465977 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758213 6.230442 5.516700 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334654 6.773783 8.533722 6.910385 4.843384 46 H 4.539676 5.299263 6.185964 4.506510 3.701972 47 H 8.272092 8.666203 10.353241 8.623265 6.853545 48 H 7.011936 7.589956 8.540398 6.864722 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182263 6.836474 4.138224 4.804115 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715185 1.466500 9.231237 9.083483 25 C 4.525716 4.135700 7.347299 5.119576 4.766330 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091668 7.500127 2.474412 9.379044 8.864380 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407515 8.662801 3.750553 10.676336 10.014048 30 C 10.429315 9.877558 4.258803 11.740251 11.245350 31 C 11.772179 11.092173 5.685481 13.067065 12.447794 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650998 4.234489 5.202745 35 H 4.557935 3.782476 4.044920 5.573191 4.940649 36 H 3.381487 2.936557 5.318356 4.156436 3.786629 37 H 4.560223 4.568665 4.300819 5.513717 5.517134 38 H 3.949351 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695439 7.065717 4.017386 5.210513 43 H 7.544013 8.250231 2.210283 8.889645 9.512393 44 H 5.393262 4.648680 8.085243 5.858487 5.160900 45 H 9.206329 9.448682 2.733147 10.574226 10.794306 46 H 7.338031 6.552471 2.660212 8.576790 7.901072 47 H 11.206760 11.074433 4.640932 12.568361 12.452172 48 H 9.750062 8.750498 4.615133 10.960463 10.063494 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761455 8.800994 0.000000 24 C 7.896163 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122369 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211195 27 C 8.140952 3.764919 9.692028 1.398718 8.031360 28 C 9.995252 4.397660 12.129704 2.417545 10.091975 29 C 9.311913 4.943820 10.918194 2.418290 9.023411 30 C 10.180746 5.202235 12.081993 2.792497 10.010068 31 C 11.435978 6.605465 13.346896 4.219194 11.123332 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661784 3.880025 34 H 2.642349 4.406186 5.187508 5.937278 4.126707 35 H 6.316050 4.846364 5.701784 4.825976 6.494117 36 H 5.972494 5.788609 4.296803 6.344106 6.424783 37 H 6.863833 4.692764 5.909634 5.329517 7.510076 38 H 3.744432 5.590375 5.040450 5.599356 3.221509 39 H 4.668131 7.182936 3.363000 7.318868 4.213464 40 H 4.589900 8.502854 2.156405 9.959573 5.817653 41 H 5.635227 9.353976 2.137014 9.740752 5.274189 42 H 1.077115 6.822261 4.895851 8.238250 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440969 44 H 3.128000 8.504365 5.727430 8.732389 1.077059 45 H 9.000744 2.719392 11.276763 2.156605 9.518167 46 H 7.564435 4.027196 8.791893 2.139454 7.352863 47 H 10.826355 5.055562 13.115512 3.397027 10.980808 48 H 9.685531 5.882181 11.069359 3.398071 9.184620 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702829 5.015465 6.812532 6.246677 7.051486 34 H 6.926107 6.455720 8.163718 7.767719 8.539662 35 H 6.178035 4.575526 7.103512 5.757184 6.927189 36 H 7.653878 6.268797 8.694723 7.498274 8.630454 37 H 6.517009 5.459054 7.590396 6.699652 7.673568 38 H 6.893159 5.304382 7.759147 6.382722 7.540165 39 H 8.694831 6.926219 9.576350 7.996865 9.269804 40 H 11.122581 10.212828 12.353138 11.537416 12.547655 41 H 11.112823 9.388614 12.037281 10.458558 11.743536 42 H 9.189126 8.637080 10.351252 9.863133 10.662416 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824023 8.501918 10.603466 9.386283 10.405860 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369731 3.318824 0.000000 34 H 9.909638 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719788 4.512963 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712990 4.021778 2.544818 3.482210 3.454301 39 H 10.416287 4.278371 4.487961 4.651815 3.448699 40 H 13.900910 4.516142 6.118426 4.701626 6.456242 41 H 12.881491 5.765938 6.551650 6.204199 5.486984 42 H 11.963634 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596222 5.166085 5.904497 44 H 11.431859 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834552 5.859166 6.894194 6.664327 46 H 4.584628 5.546046 4.577541 5.998550 3.685755 47 H 2.667699 8.937589 7.673758 8.976691 8.130992 48 H 2.667345 8.015180 6.766082 8.330127 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061476 4.608894 2.381230 0.000000 40 H 4.977977 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337567 4.233711 43 H 6.830313 5.665799 6.565457 8.234398 9.341075 44 H 7.102098 8.264602 3.738403 4.569291 6.585289 45 H 7.989395 6.769433 7.382060 9.192561 11.158769 46 H 5.410861 4.803442 4.449000 5.924439 9.460428 47 H 9.689968 8.521334 8.766934 10.624887 13.251715 48 H 7.718205 7.075930 6.508059 7.981009 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468510 4.156261 9.291876 0.000000 45 H 11.550449 9.158567 2.244480 10.208112 0.000000 46 H 8.378216 8.119773 4.776444 7.796053 4.282053 47 H 13.082084 11.137525 4.688972 11.499887 2.448325 48 H 10.401997 10.321794 6.323699 9.439453 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196244491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798081245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003254 -0.000001989 2 9 0.000000407 -0.000003346 -0.000000826 3 9 0.000000117 0.000000002 -0.000000528 4 8 -0.000000228 0.000001370 0.000000634 5 7 -0.000000617 -0.000001695 0.000003028 6 7 0.000000239 0.000000126 -0.000001344 7 7 -0.000000789 -0.000000111 0.000003860 8 7 -0.000000899 -0.000002250 0.000005169 9 7 -0.000000409 0.000004830 0.000000378 10 6 0.000000019 -0.000000293 0.000000008 11 6 0.000000469 -0.000000646 -0.000001834 12 6 -0.000000132 -0.000001875 0.000001335 13 6 0.000000054 -0.000000211 -0.000000119 14 6 0.000000605 0.000001032 -0.000003094 15 6 0.000000522 -0.000001018 -0.000001785 16 6 0.000000237 -0.000001735 -0.000000536 17 6 -0.000000135 0.000001402 0.000000137 18 6 0.000000311 -0.000000646 -0.000001446 19 6 0.000000254 -0.000001712 -0.000000699 20 6 -0.000000107 0.000001500 0.000000022 21 6 -0.000000694 -0.000002868 0.000003670 22 6 0.000000532 -0.000002486 -0.000001625 23 6 0.000000096 -0.000000065 -0.000000392 24 6 0.000000194 0.000000505 -0.000000986 25 6 -0.000001093 -0.000000589 0.000005149 26 6 0.000000210 -0.000000190 -0.000001019 27 6 -0.000000021 0.000002333 -0.000000583 28 6 0.000000084 0.000000919 -0.000000675 29 6 -0.000000181 0.000003451 -0.000000223 30 6 -0.000000125 0.000002758 -0.000000319 31 6 -0.000000280 0.000003899 0.000000080 32 1 0.000000635 -0.000001815 -0.000002378 33 1 -0.000000241 -0.000001624 0.000001650 34 1 0.000000033 -0.000003160 0.000000791 35 1 0.000000408 0.000002194 -0.000002581 36 1 0.000000603 0.000001331 -0.000003187 37 1 0.000000911 0.000000726 -0.000004424 38 1 -0.000000516 0.000001438 0.000001905 39 1 -0.000000272 0.000002606 0.000000469 40 1 0.000000419 -0.000002927 -0.000001012 41 1 -0.000000236 0.000002759 0.000000242 42 1 -0.000000370 -0.000004189 0.000003041 43 1 0.000000608 -0.000003413 -0.000001665 44 1 -0.000001377 0.000000432 0.000006214 45 1 0.000000403 -0.000001599 -0.000001347 46 1 -0.000000067 0.000002865 -0.000000543 47 1 0.000000144 0.000000374 -0.000000709 48 1 -0.000000343 0.000004867 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000018 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= -3.96D-11 DEPred=-1.39D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00241 0.00337 0.00375 0.00628 Eigenvalues --- 0.00837 0.01005 0.01310 0.01464 0.01613 Eigenvalues --- 0.01766 0.01874 0.01960 0.02121 0.02126 Eigenvalues --- 0.02181 0.02190 0.02208 0.02230 0.02236 Eigenvalues --- 0.02242 0.02245 0.02257 0.02286 0.02292 Eigenvalues --- 0.02306 0.02317 0.02322 0.02336 0.02512 Eigenvalues --- 0.02546 0.02633 0.02790 0.03310 0.04053 Eigenvalues --- 0.04944 0.05022 0.05232 0.05534 0.05672 Eigenvalues --- 0.05699 0.05759 0.06016 0.06537 0.06615 Eigenvalues --- 0.07656 0.08346 0.08677 0.09378 0.12589 Eigenvalues --- 0.14790 0.15364 0.15573 0.15980 0.15990 Eigenvalues --- 0.16000 0.16003 0.16003 0.16008 0.16016 Eigenvalues --- 0.16029 0.16061 0.16099 0.16547 0.17420 Eigenvalues --- 0.18262 0.20160 0.20615 0.21960 0.22171 Eigenvalues --- 0.22833 0.22902 0.23117 0.24063 0.24121 Eigenvalues --- 0.24330 0.24728 0.24771 0.24967 0.25086 Eigenvalues --- 0.25292 0.25905 0.27171 0.27271 0.27881 Eigenvalues --- 0.28669 0.29505 0.30002 0.30821 0.32257 Eigenvalues --- 0.33372 0.33871 0.34393 0.34917 0.35008 Eigenvalues --- 0.35057 0.35083 0.35387 0.35603 0.35902 Eigenvalues --- 0.35938 0.35959 0.35991 0.36028 0.36072 Eigenvalues --- 0.36152 0.36370 0.36517 0.36579 0.37064 Eigenvalues --- 0.37763 0.41800 0.42776 0.43086 0.43398 Eigenvalues --- 0.43719 0.45062 0.45606 0.46476 0.46968 Eigenvalues --- 0.47170 0.47476 0.47990 0.48284 0.48450 Eigenvalues --- 0.48775 0.49980 0.50321 0.51674 0.52654 Eigenvalues --- 0.53558 0.53826 0.56137 0.57467 0.61846 Eigenvalues --- 0.65739 0.66837 1.28748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.67122190D-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: 0.73848 0.26152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 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0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.703816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564552 2.599844 2 9 0 -3.557523 -0.954959 1.730059 3 9 0 -6.923279 -0.957162 -1.512508 4 8 0 -0.782780 0.322835 -1.210378 5 7 0 -2.190308 1.985952 0.815405 6 7 0 1.565141 -1.041407 0.233794 7 7 0 -1.982452 2.729212 -0.292479 8 7 0 -3.806085 3.454697 0.810824 9 7 0 8.666798 0.761357 -1.745556 10 6 0 -1.503947 -0.181641 -0.113381 11 6 0 -0.863045 -1.543066 0.272759 12 6 0 -1.380800 0.813994 1.059565 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774474 -2.470796 -0.935629 15 6 0 0.493389 -1.361060 0.887097 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407208 -0.213515 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260553 -0.968898 0.133982 20 6 0 -4.733962 -0.399604 -2.159411 21 6 0 -3.286104 2.421697 1.449392 22 6 0 2.398954 -1.179842 2.382898 23 6 0 -5.637167 -0.774500 -1.182766 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597022 -0.247323 26 6 0 5.120967 -0.529058 1.253712 27 6 0 4.036769 -0.265032 -0.881349 28 6 0 6.332993 -0.185560 0.687565 29 6 0 5.244101 0.079088 -1.459184 30 6 0 6.400921 0.121009 -0.675745 31 6 0 7.650908 0.474444 -1.265732 32 1 0 -1.516426 -1.984724 1.025787 33 1 0 -0.338446 1.115718 1.144992 34 1 0 -1.705063 0.377088 1.998842 35 1 0 -0.101383 -2.047764 -1.676940 36 1 0 -1.756112 -2.607126 -1.386225 37 1 0 -0.393853 -3.444485 -0.632673 38 1 0 -1.026625 1.258995 -1.300816 39 1 0 -2.679433 0.074227 -2.539688 40 1 0 -5.971772 -1.258451 0.891822 41 1 0 -5.066949 -0.258625 -3.176645 42 1 0 -3.653568 1.968085 2.354590 43 1 0 3.073661 -1.158543 3.221170 44 1 0 -3.098454 4.356337 -1.001391 45 1 0 5.086135 -0.769549 2.306665 46 1 0 3.136935 -0.299047 -1.476881 47 1 0 7.227891 -0.155339 1.291816 48 1 0 5.297868 0.316042 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518753 4.240061 6.279761 0.000000 5 N 4.941248 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858659 7 N 5.852338 4.488277 6.284074 2.841198 1.350203 8 N 7.008617 4.511302 5.880414 4.799395 2.183568 9 N 9.328522 12.824182 15.686239 9.474874 11.222072 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543433 2.883900 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921463 4.310583 5.664620 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785905 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066700 5.110271 6.665805 25 C 6.972068 4.996819 6.157806 4.057099 2.083985 26 C 4.692451 8.701981 12.365237 6.453812 7.744167 27 C 4.963108 8.060317 11.000002 4.866406 6.835378 28 C 6.063483 9.975022 13.459733 7.382065 8.796503 29 C 6.277298 9.418551 12.211543 6.036938 8.005019 30 C 6.748448 10.301272 13.393914 7.206396 8.916881 31 C 8.171240 11.689605 14.646409 8.435232 10.171790 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236949 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974612 6.910478 2.510323 5.181337 36 H 4.820731 3.960551 5.425674 3.092405 5.111953 37 H 3.909479 4.667874 7.042321 3.831150 5.900324 38 H 5.131473 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408294 42 H 5.648138 2.990561 5.848293 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586722 44 H 7.925309 5.990111 6.566871 4.655659 3.121571 45 H 4.421453 8.664852 12.603463 6.928713 7.922327 46 H 4.892313 7.451876 10.081780 3.977679 6.233403 47 H 6.760437 10.823890 14.448625 8.405979 9.670293 48 H 7.097881 9.900874 12.327862 6.218376 8.362541 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926592 13.013914 0.000000 10 C 3.206093 2.955353 4.401926 10.343949 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431955 1.543457 13 C 4.636087 3.281087 4.147202 11.760151 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245449 12.876862 2.557954 17 C 5.434110 3.598614 4.517764 12.113403 2.540567 18 C 1.375796 6.064686 7.816649 6.845031 4.389745 19 C 6.826809 4.960226 4.705506 14.159716 3.846174 20 C 6.768903 4.565713 4.953675 13.457320 3.829718 21 C 6.083202 2.197313 1.321075 12.483440 3.520754 22 C 2.309340 6.452525 7.902714 7.752306 4.739246 23 C 7.345143 5.140579 5.021292 14.397187 4.310287 24 C 2.448478 6.838358 8.750748 5.378755 5.505761 25 C 6.509435 1.320305 1.352107 12.076895 4.057655 26 C 3.734519 7.966530 9.785638 4.820134 6.773413 27 C 2.820505 6.748577 8.843653 4.820528 5.594306 28 C 4.865264 8.865834 10.773466 3.501909 7.877764 29 C 4.201956 7.785078 9.922376 3.501764 6.885878 30 C 5.056011 8.788093 10.840035 2.586259 7.930624 31 C 6.448483 9.941470 12.019013 1.159561 9.250390 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017799 2.715225 4.196072 9.464420 2.150590 34 H 3.977657 3.295389 3.911184 11.033752 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959600 2.750763 37 H 3.219194 6.383880 7.831074 10.051020 3.485416 38 H 3.790004 2.022842 4.123776 9.716372 1.926985 39 H 5.191652 3.547489 4.891099 11.394724 2.708173 40 H 7.568697 5.763566 5.187535 15.010767 4.704404 41 H 7.498564 5.172978 5.592714 13.845728 4.699414 42 H 6.386685 3.221632 2.148601 13.040659 3.915747 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324723 4.891243 45 H 4.094887 8.304325 9.957579 5.620081 7.044959 46 H 2.438862 6.064759 8.217647 5.637022 4.838461 47 H 5.828488 9.780647 11.619482 3.483735 8.844223 48 H 4.828515 7.984493 10.186922 3.483564 7.229460 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641871 8.275831 6.581777 4.716048 27 C 5.193603 5.855040 7.017632 5.293052 4.109041 28 C 7.334701 7.787175 9.377774 7.640232 5.960083 29 C 6.551965 7.125552 8.283552 6.557383 5.490749 30 C 7.512257 8.002919 9.385557 7.633564 6.287920 31 C 8.883956 9.332418 10.683372 8.931431 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773781 8.533720 6.910387 4.843384 46 H 4.539677 5.299278 6.185969 4.506504 3.701973 47 H 8.272092 8.666205 10.353241 8.623265 6.853545 48 H 7.011936 7.589971 8.540403 6.864716 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182260 6.836479 4.138223 4.804112 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715186 1.466500 9.231238 9.083484 25 C 4.525717 4.135698 7.347302 5.119576 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091672 7.500130 2.474412 9.379047 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407519 8.662804 3.750553 10.676339 10.014050 30 C 10.429318 9.877559 4.258803 11.740253 11.245351 31 C 11.772182 11.092175 5.685481 13.067068 12.447796 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381484 2.936558 5.318356 4.156433 3.786629 37 H 4.560221 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695436 7.065722 4.017384 5.210510 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648678 8.085245 5.858488 5.160899 45 H 9.206328 9.448680 2.733147 10.574226 10.794304 46 H 7.338036 6.552476 2.660212 8.576794 7.901075 47 H 11.206761 11.074433 4.640932 12.568361 12.452171 48 H 9.750068 8.750503 4.615133 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761452 8.800995 0.000000 24 C 7.896171 2.531850 9.738076 0.000000 25 C 2.087129 7.657134 5.202362 8.122375 0.000000 26 C 8.912019 3.017935 11.033318 1.399095 9.211197 27 C 8.140966 3.764920 9.692030 1.398718 8.031375 28 C 9.995259 4.397660 12.129704 2.417545 10.091980 29 C 9.311929 4.943820 10.918197 2.418290 9.023429 30 C 10.180758 5.202235 12.081994 2.792497 10.010080 31 C 11.435992 6.605465 13.346898 4.219194 11.123346 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661791 3.880025 34 H 2.642349 4.406188 5.187507 5.937284 4.126707 35 H 6.316049 4.846365 5.701782 4.825975 6.494116 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692765 5.909633 5.329513 7.510076 38 H 3.744431 5.590373 5.040450 5.599358 3.221509 39 H 4.668128 7.182935 3.363000 7.318869 4.213461 40 H 4.589900 8.502855 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740752 5.274186 42 H 1.077115 6.822263 4.895848 8.238258 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727430 8.732395 1.077059 45 H 9.000742 2.719392 11.276762 2.156605 9.518162 46 H 7.564454 4.027196 8.791896 2.139454 7.352884 47 H 10.826359 5.055561 13.115512 3.397027 10.980809 48 H 9.685551 5.882181 11.069362 3.398071 9.184643 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702832 5.015479 6.812537 6.246692 7.051496 34 H 6.926110 6.455730 8.163723 7.767730 8.539671 35 H 6.178036 4.575522 7.103512 5.757180 6.927187 36 H 7.653878 6.268794 8.694723 7.498270 8.630452 37 H 6.517009 5.459045 7.590394 6.699643 7.673563 38 H 6.893158 5.304391 7.759148 6.382732 7.540170 39 H 8.694830 6.926222 9.576349 7.996868 9.269806 40 H 11.122582 10.212831 12.353140 11.537420 12.547658 41 H 11.112822 9.388616 12.037281 10.458560 11.743537 42 H 9.189130 8.637094 10.351259 9.863148 10.662428 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501933 10.603471 9.386301 10.405872 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369742 3.318823 0.000000 34 H 9.909647 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970894 2.478217 4.894754 4.821677 1.768294 38 H 8.712997 4.021778 2.544818 3.482210 3.454301 39 H 10.416289 4.278373 4.487961 4.651814 3.448698 40 H 13.900912 4.516142 6.118426 4.701626 6.456239 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963647 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596220 5.166086 5.904498 44 H 11.431874 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834552 5.859163 6.894193 6.664329 46 H 4.584628 5.546046 4.577560 5.998563 3.685748 47 H 2.667699 8.937589 7.673760 8.976694 8.130993 48 H 2.667345 8.015179 6.766100 8.330141 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977973 6.181910 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337564 4.233710 43 H 6.830314 5.665800 6.565454 8.234396 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989398 6.769436 7.382056 9.192559 11.158769 46 H 5.410856 4.803430 4.449014 5.924443 9.460432 47 H 9.689968 8.521334 8.766933 10.624885 13.251716 48 H 7.718200 7.075918 6.508073 7.981014 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468507 4.156261 9.291874 0.000000 45 H 11.550448 9.158567 2.244479 10.208107 0.000000 46 H 8.378219 8.119790 4.776444 7.796074 4.282053 47 H 13.082083 11.137530 4.688972 11.499888 2.448325 48 H 10.402000 10.321813 6.323699 9.439478 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194594994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796431740 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000556 -0.000003316 -0.000001981 2 9 0.000000401 -0.000003331 -0.000000825 3 9 0.000000136 0.000000008 -0.000000517 4 8 -0.000000207 0.000001340 0.000000645 5 7 -0.000000680 -0.000001756 0.000003217 6 7 0.000000175 0.000000092 -0.000001238 7 7 -0.000000799 -0.000000119 0.000003634 8 7 -0.000000905 -0.000002449 0.000005161 9 7 -0.000000389 0.000004850 0.000000359 10 6 0.000000054 -0.000000335 -0.000000006 11 6 0.000000457 -0.000000616 -0.000001802 12 6 -0.000000086 -0.000001954 0.000001334 13 6 0.000000052 -0.000000191 -0.000000096 14 6 0.000000620 0.000001037 -0.000003091 15 6 0.000000643 -0.000000962 -0.000001891 16 6 0.000000190 -0.000001750 -0.000000518 17 6 -0.000000147 0.000001395 0.000000108 18 6 0.000000207 -0.000000647 -0.000001639 19 6 0.000000277 -0.000001696 -0.000000699 20 6 -0.000000121 0.000001490 0.000000027 21 6 -0.000000726 -0.000002703 0.000003692 22 6 0.000000572 -0.000002478 -0.000001541 23 6 0.000000073 -0.000000064 -0.000000400 24 6 0.000000221 0.000000515 -0.000001015 25 6 -0.000001065 -0.000000427 0.000005239 26 6 0.000000230 -0.000000221 -0.000000987 27 6 0.000000007 0.000002364 -0.000000615 28 6 0.000000122 0.000000926 -0.000000765 29 6 -0.000000129 0.000003468 -0.000000143 30 6 -0.000000103 0.000002784 -0.000000393 31 6 -0.000000423 0.000003847 0.000000173 32 1 0.000000631 -0.000001808 -0.000002382 33 1 -0.000000244 -0.000001607 0.000001647 34 1 0.000000034 -0.000003154 0.000000781 35 1 0.000000404 0.000002187 -0.000002575 36 1 0.000000607 0.000001331 -0.000003186 37 1 0.000000908 0.000000730 -0.000004428 38 1 -0.000000524 0.000001453 0.000001906 39 1 -0.000000266 0.000002596 0.000000466 40 1 0.000000417 -0.000002919 -0.000001016 41 1 -0.000000234 0.000002754 0.000000237 42 1 -0.000000331 -0.000004172 0.000002994 43 1 0.000000640 -0.000003406 -0.000001628 44 1 -0.000001373 0.000000417 0.000006205 45 1 0.000000404 -0.000001624 -0.000001339 46 1 -0.000000072 0.000002880 -0.000000521 47 1 0.000000143 0.000000352 -0.000000703 48 1 -0.000000357 0.000004889 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000044 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= 3.32D-11 DEPred=-1.70D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00094 0.00256 0.00356 0.00399 0.00641 Eigenvalues --- 0.00846 0.01004 0.01316 0.01474 0.01612 Eigenvalues --- 0.01775 0.01875 0.01965 0.02122 0.02126 Eigenvalues --- 0.02181 0.02190 0.02208 0.02230 0.02235 Eigenvalues --- 0.02243 0.02245 0.02257 0.02285 0.02297 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02510 Eigenvalues --- 0.02546 0.02631 0.02790 0.03324 0.04059 Eigenvalues --- 0.04933 0.05007 0.05238 0.05545 0.05671 Eigenvalues --- 0.05712 0.05762 0.06018 0.06523 0.06613 Eigenvalues --- 0.07608 0.08329 0.08681 0.09353 0.12570 Eigenvalues --- 0.14752 0.15374 0.15511 0.15985 0.15991 Eigenvalues --- 0.16000 0.16003 0.16005 0.16011 0.16020 Eigenvalues --- 0.16027 0.16066 0.16099 0.16573 0.17427 Eigenvalues --- 0.18218 0.20149 0.20727 0.21923 0.22138 Eigenvalues --- 0.22607 0.22826 0.23084 0.24029 0.24107 Eigenvalues --- 0.24306 0.24726 0.24775 0.24966 0.25078 Eigenvalues --- 0.25276 0.25912 0.27121 0.27285 0.27948 Eigenvalues --- 0.28684 0.29503 0.30095 0.30680 0.32235 Eigenvalues --- 0.33425 0.33775 0.34359 0.34907 0.35005 Eigenvalues --- 0.35059 0.35073 0.35357 0.35607 0.35887 Eigenvalues --- 0.35935 0.35955 0.35986 0.36025 0.36069 Eigenvalues --- 0.36149 0.36374 0.36566 0.36580 0.37076 Eigenvalues --- 0.37660 0.41831 0.42770 0.43081 0.43408 Eigenvalues --- 0.43675 0.45018 0.45441 0.46396 0.47073 Eigenvalues --- 0.47252 0.47531 0.48017 0.48303 0.48464 Eigenvalues --- 0.48759 0.49955 0.50556 0.51652 0.52576 Eigenvalues --- 0.53470 0.53805 0.56170 0.57194 0.61734 Eigenvalues --- 0.65547 0.66713 1.28728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.77016502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.39681512D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31001 D8 3.02674 0.00000 0.00000 -0.00000 -0.00000 3.02673 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01148 D11 1.06427 0.00000 0.00000 -0.00001 -0.00001 1.06426 D12 3.13143 0.00000 0.00000 -0.00001 -0.00001 3.13143 D13 1.97090 0.00000 0.00000 -0.00001 -0.00001 1.97089 D14 -2.23654 0.00000 0.00000 -0.00001 -0.00001 -2.23655 D15 -0.16938 0.00000 0.00000 -0.00001 -0.00001 -0.16939 D16 -0.02085 0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01605 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13916 0.00000 0.00000 0.00001 0.00001 -3.13916 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 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1.26333 D48 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10134 0.00000 0.00000 0.00001 0.00001 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00001 0.00001 -1.95805 D52 -0.93765 0.00000 0.00000 0.00000 0.00000 -0.93764 D53 2.20365 0.00000 0.00000 0.00001 0.00001 2.20366 D54 1.12646 0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 0.00000 0.00000 -1.04227 D58 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 -0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84487 0.00000 0.00000 0.00003 0.00003 1.84490 D64 -1.29067 0.00000 0.00000 0.00002 0.00002 -1.29064 D65 -2.27491 0.00000 0.00000 0.00003 0.00003 -2.27488 D66 0.87274 0.00000 0.00000 0.00002 0.00002 0.87276 D67 -0.18633 0.00000 0.00000 0.00003 0.00003 -0.18631 D68 2.96131 0.00000 0.00000 0.00002 0.00002 2.96134 D69 0.00563 0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D73 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00754 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13939 D87 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06972 0.00000 0.00000 0.00009 0.00009 -3.06963 D90 0.07158 0.00000 0.00000 0.00009 0.00009 0.07167 D91 0.07390 0.00000 0.00000 0.00009 0.00009 0.07399 D92 -3.06799 0.00000 0.00000 0.00010 0.00010 -3.06790 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00001 0.00001 0.00745 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13453 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.414158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564585 2.599855 2 9 0 -3.557519 -0.954915 1.730075 3 9 0 -6.923283 -0.957155 -1.512485 4 8 0 -0.782774 0.322798 -1.210392 5 7 0 -2.190280 1.985958 0.815371 6 7 0 1.565133 -1.041417 0.233807 7 7 0 -1.982420 2.729202 -0.292523 8 7 0 -3.806051 3.454710 0.810768 9 7 0 8.666763 0.761441 -1.745546 10 6 0 -1.503942 -0.181656 -0.113385 11 6 0 -0.863051 -1.543080 0.272774 12 6 0 -1.380780 0.813997 1.059545 13 6 0 -2.968586 -0.394127 -0.487051 14 6 0 -0.774487 -2.470828 -0.935600 15 6 0 0.493384 -1.361077 0.887111 16 6 0 -3.929599 -0.772970 0.443085 17 6 0 -3.407206 -0.213546 -1.795958 18 6 0 2.658285 -0.932658 1.062062 19 6 0 -5.260555 -0.968872 0.134002 20 6 0 -4.733962 -0.399631 -2.159405 21 6 0 -3.286075 2.421716 1.449350 22 6 0 2.398955 -1.179872 2.382906 23 6 0 -5.637169 -0.774498 -1.182750 24 6 0 3.955661 -0.572925 0.480658 25 6 0 -2.976434 3.597018 -0.247381 26 6 0 5.120978 -0.529165 1.253694 27 6 0 4.036731 -0.264911 -0.881313 28 6 0 6.332999 -0.185645 0.687546 29 6 0 5.244056 0.079233 -1.459148 30 6 0 6.400898 0.121050 -0.675736 31 6 0 7.650878 0.474509 -1.265723 32 1 0 -1.516436 -1.984722 1.025808 33 1 0 -0.338423 1.115713 1.144961 34 1 0 -1.705042 0.377109 1.998832 35 1 0 -0.101390 -2.047812 -1.676916 36 1 0 -1.756125 -2.607155 -1.386197 37 1 0 -0.393876 -3.444516 -0.632630 38 1 0 -1.026609 1.258959 -1.300843 39 1 0 -2.679430 0.074173 -2.539695 40 1 0 -5.971775 -1.258402 0.891849 41 1 0 -5.066950 -0.258670 -3.176640 42 1 0 -3.653542 1.968119 2.354554 43 1 0 3.073663 -1.158572 3.221177 44 1 0 -3.098413 4.356323 -1.001459 45 1 0 5.086168 -0.769762 2.306624 46 1 0 3.136880 -0.298847 -1.476825 47 1 0 7.227914 -0.155507 1.291776 48 1 0 5.297802 0.316284 -2.511807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723988 4.673603 0.000000 4 O 4.518771 4.240060 6.279760 0.000000 5 N 4.941276 3.369683 6.040045 2.975045 0.000000 6 N 2.557699 5.337403 8.666594 3.075624 4.858636 7 N 5.852367 4.488270 6.284080 2.841200 1.350203 8 N 7.008645 4.511284 5.880407 4.799392 2.183568 9 N 9.328521 12.824153 15.686217 9.474837 11.221993 10 C 3.786722 2.865913 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344830 2.384896 3.809207 12 C 3.543459 2.883896 6.361734 2.398230 1.445131 13 C 4.970094 2.361562 4.124093 2.411426 2.822564 14 C 3.954053 4.141145 6.358592 2.807120 4.993326 15 C 1.743286 4.157569 7.805649 2.977168 4.290669 16 C 5.210133 1.351995 3.580547 3.719839 3.282607 17 C 6.197005 3.606262 3.605012 2.741932 3.624605 18 C 2.533484 6.251637 9.921458 4.310581 5.664606 19 C 6.520862 2.334089 2.340026 4.850394 4.315306 20 C 7.351505 4.101269 2.349992 4.127277 4.583737 21 C 5.785933 3.399137 5.780875 4.212624 1.338873 22 C 1.710330 5.996364 10.105829 5.029235 5.791435 23 C 7.462258 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625932 11.066692 5.110258 6.665771 25 C 6.972097 4.996808 6.157808 4.057099 2.083985 26 C 4.692453 8.701984 12.365240 6.453825 7.744190 27 C 4.963105 8.060278 10.999976 4.866346 6.835262 28 C 6.063485 9.975018 13.459731 7.382067 8.796504 29 C 6.277295 9.418511 12.211514 6.036878 8.004898 30 C 6.748447 10.301248 13.393897 7.206366 8.916817 31 C 8.171239 11.689577 14.646389 8.435198 10.171717 32 H 2.788483 2.392178 6.060760 3.295982 4.032946 33 H 3.236985 3.872007 7.397241 2.524648 2.072517 34 H 3.184671 2.297432 6.429591 3.339557 2.055342 35 H 4.386733 4.974619 6.910484 2.510322 5.181337 36 H 4.820724 3.960564 5.425677 3.092401 5.111955 37 H 3.909459 4.667883 7.042320 3.831149 5.900324 38 H 5.131495 4.526943 6.302914 0.971615 2.522106 39 H 6.390495 4.478951 4.486545 2.329412 3.892385 40 H 6.938881 2.573588 2.603256 5.817674 4.983113 41 H 8.298861 5.180636 2.589067 4.749568 5.408303 42 H 5.648162 2.990539 5.848283 4.863870 2.123802 43 H 2.442528 6.799812 11.062868 6.058496 6.586734 44 H 7.925340 5.990101 6.566873 4.655659 3.121571 45 H 4.421455 8.664873 12.603477 6.928750 7.922407 46 H 4.892307 7.451819 10.081742 3.977577 6.233228 47 H 6.760439 10.823897 14.448630 8.405995 9.670327 48 H 7.097877 9.900819 12.327822 6.218290 8.362374 6 7 8 9 10 6 N 0.000000 7 N 5.203818 0.000000 8 N 7.028347 2.251498 0.000000 9 N 7.589550 10.926502 13.013820 0.000000 10 C 3.206081 2.955355 4.401922 10.343916 0.000000 11 C 2.479771 4.452522 5.824826 10.010084 1.553492 12 C 3.578102 2.420345 3.594050 10.431894 1.543457 13 C 4.636079 3.281090 4.147196 11.760122 1.526418 14 C 2.980697 5.377078 6.881292 10.012031 2.539380 15 C 1.295235 4.924584 6.456220 8.845342 2.526131 16 C 5.505265 4.074044 4.245436 12.876834 2.557954 17 C 5.434103 3.598624 4.517765 12.113375 2.540567 18 C 1.375796 6.064674 7.816635 6.845030 4.389739 19 C 6.826803 4.960226 4.705493 14.159691 3.846174 20 C 6.768896 4.565723 4.953674 13.457295 3.829718 21 C 6.083178 2.197314 1.321074 12.483357 3.520751 22 C 2.309341 6.452537 7.902725 7.752305 4.739252 23 C 7.345137 5.140585 5.021285 14.397163 4.310287 24 C 2.448477 6.838323 8.750713 5.378754 5.505746 25 C 6.509412 1.320305 1.352107 12.076797 4.057655 26 C 3.734515 7.966556 9.785668 4.820134 6.773421 27 C 2.820505 6.748449 8.843525 4.820528 5.594255 28 C 4.865261 8.865837 10.773472 3.501909 7.877762 29 C 4.201955 7.784941 9.922238 3.501764 6.885827 30 C 5.056008 8.788022 10.839963 2.586259 7.930597 31 C 6.448481 9.941387 12.018928 1.159561 9.250359 32 H 3.318608 4.916932 5.905591 10.905015 2.132830 33 H 3.017770 2.715222 4.196073 9.464350 2.150589 34 H 3.977634 3.295389 3.911184 11.033694 2.194110 35 H 2.727819 5.317394 7.084548 9.207449 2.809683 36 H 4.013316 5.451976 6.765727 10.959615 2.750763 37 H 3.219211 6.383882 7.831070 10.051061 3.485415 38 H 3.789988 2.022844 4.123775 9.716313 1.926986 39 H 5.191644 3.547504 4.891105 11.394696 2.708173 40 H 7.568691 5.763564 5.187519 15.010742 4.704403 41 H 7.498558 5.172991 5.592717 13.845704 4.699414 42 H 6.386661 3.221632 2.148601 13.040583 3.915742 43 H 3.348696 7.281817 8.626871 7.722535 5.747011 44 H 7.239485 2.096557 2.144254 12.324617 4.891243 45 H 4.094881 8.304412 9.957676 5.620082 7.044988 46 H 2.438864 6.064559 8.217454 5.637023 4.838380 47 H 5.828484 9.780686 11.619528 3.483734 8.844234 48 H 4.828516 7.984298 10.186724 3.483564 7.229390 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890793 3.054169 0.000000 15 C 1.500150 2.876312 3.848187 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839040 4.483951 17 C 3.538367 3.649129 1.392205 3.573058 4.871374 18 C 3.659972 4.400552 5.861010 4.259172 2.213808 19 C 4.437005 4.368970 2.443187 4.850229 5.816254 20 C 4.712423 4.803994 2.431738 4.633034 6.126237 21 C 4.793224 2.523263 3.432117 5.994419 5.376798 22 C 3.901955 4.473611 6.137144 4.769673 2.429288 23 C 5.049899 5.066364 2.783885 5.155996 6.497082 24 C 4.919796 5.544030 6.993827 5.289813 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148076 6.641886 8.275837 6.581761 4.716046 27 C 5.193601 5.854947 7.017592 5.293093 4.109040 28 C 7.334698 7.787173 9.377772 7.640224 5.960081 29 C 6.551962 7.125458 8.283509 6.557421 5.490747 30 C 7.512254 8.002868 9.385533 7.633578 6.287918 31 C 8.883953 9.332361 10.683345 8.931448 7.696348 32 H 1.090422 2.802208 2.632009 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169192 2.625430 34 H 2.715760 1.085484 2.893261 4.193753 3.015011 35 H 2.153177 4.161131 3.517280 1.086992 2.720220 36 H 2.163798 4.222182 2.678809 1.088686 3.432336 37 H 2.157624 4.687470 3.994395 1.088451 2.727189 38 H 3.217833 2.427934 2.676981 3.756099 3.736591 39 H 3.718162 3.897225 2.125150 3.560753 4.885662 40 H 5.153965 5.039860 3.415769 5.641041 6.465976 41 H 5.587570 5.716969 3.413996 5.323640 6.974718 42 H 4.944610 2.859106 3.758203 6.230435 5.516695 43 H 4.933421 5.329704 7.130505 5.814557 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334648 6.773841 8.533743 6.910349 4.843381 46 H 4.539676 5.299136 6.185906 4.506575 3.701971 47 H 8.272088 8.666227 10.353250 8.623244 6.853543 48 H 7.011935 7.589844 8.540344 6.864773 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618826 6.743558 0.000000 19 C 1.380345 2.780317 7.973119 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410677 4.182261 6.836464 4.138212 4.804112 22 C 6.631672 7.218600 1.368574 7.985623 8.492342 23 C 2.357782 2.379796 8.595275 1.383277 1.382086 24 C 7.887887 7.715176 1.466500 9.231228 9.083475 25 C 4.525711 4.135705 7.347290 5.119571 4.766334 26 C 9.090076 9.062556 2.502876 10.450994 10.430047 27 C 8.091636 7.500093 2.474411 9.379016 8.864351 28 C 10.282297 10.051873 3.768529 11.633157 11.429285 29 C 9.407481 8.662765 3.750552 10.676306 10.014016 30 C 10.429296 9.877538 4.258802 11.740234 11.245332 31 C 11.772157 11.092149 5.685480 13.067045 12.447773 32 H 2.762475 3.830722 4.305398 3.980665 4.796933 33 H 4.117803 4.453466 3.630835 5.440120 5.704021 34 H 2.948167 4.200793 4.650984 4.234492 5.202750 35 H 4.557939 3.782475 4.044920 5.573196 4.940650 36 H 3.381493 2.936552 5.318358 4.156441 3.786625 37 H 4.560226 4.568660 4.300825 5.513720 5.517130 38 H 3.949351 2.842649 4.895401 4.994828 4.151207 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637882 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353131 4.695433 7.065706 4.017369 5.210505 43 H 7.544015 8.250235 2.210283 8.889647 9.512395 44 H 5.393257 4.648686 8.085234 5.858483 5.160907 45 H 9.206348 9.448701 2.733146 10.574242 10.794321 46 H 7.337981 6.552418 2.660210 8.576748 7.901027 47 H 11.206768 11.074441 4.640931 12.568368 12.452178 48 H 9.750015 8.750447 4.615132 10.960421 10.063449 21 22 23 24 25 21 C 0.000000 22 C 6.794302 0.000000 23 C 4.761447 8.800995 0.000000 24 C 7.896137 2.531850 9.738067 0.000000 25 C 2.087129 7.657146 5.202363 8.122340 0.000000 26 C 8.912044 3.017938 11.033322 1.399094 9.211227 27 C 8.140850 3.764916 9.692001 1.398718 8.031242 28 C 9.995262 4.397662 12.129702 2.417545 10.091985 29 C 9.311806 4.943818 10.918165 2.418289 9.023284 30 C 10.180693 5.202234 12.081976 2.792496 10.010005 31 C 11.435916 6.605465 13.346876 4.219193 11.123256 32 H 4.767359 4.221349 4.829369 5.677517 5.908335 33 H 3.238356 3.780934 6.088336 4.661755 3.880024 34 H 2.642350 4.406188 5.187512 5.937253 4.126708 35 H 6.316046 4.846360 5.701787 4.825980 6.494117 36 H 5.972489 5.788606 4.296804 6.344110 6.424782 37 H 6.863829 4.692757 5.909632 5.329532 7.510075 38 H 3.744430 5.590384 5.040453 5.599335 3.221509 39 H 4.668133 7.182940 3.363000 7.318859 4.213473 40 H 4.589886 8.502854 2.156405 9.959565 5.817646 41 H 5.635226 9.353978 2.137014 9.740744 5.274197 42 H 1.077115 6.822270 4.895839 8.238225 3.143541 43 H 7.510267 1.076282 9.768351 2.937915 8.440983 44 H 3.128000 8.504377 5.727432 8.732360 1.077059 45 H 9.000828 2.719398 11.276778 2.156604 9.518259 46 H 7.564279 4.027190 8.791852 2.139453 7.352680 47 H 10.826398 5.055565 13.115518 3.397027 10.980855 48 H 9.685378 5.882178 11.069317 3.398071 9.184433 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118212 8.060070 7.492608 8.367420 33 H 5.702852 5.015365 6.812535 6.246579 7.051436 34 H 6.926118 6.455647 8.163716 7.767646 8.539622 35 H 6.178017 4.575562 7.103500 5.757216 6.927198 36 H 7.653863 6.268827 8.694714 7.498303 8.630463 37 H 6.516986 5.459121 7.590385 6.699717 7.673596 38 H 6.893176 5.304299 7.759149 6.382637 7.540123 39 H 8.694837 6.926183 9.576349 7.996827 9.269784 40 H 11.122584 10.212801 12.353137 11.537388 12.547639 41 H 11.112827 9.388587 12.037280 10.458528 11.743519 42 H 9.189153 8.636987 10.351261 9.863035 10.662368 43 H 2.908374 4.307732 4.241361 5.305489 5.281464 44 H 9.824057 8.501794 10.603478 9.386148 10.405793 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369676 3.318827 0.000000 34 H 9.909593 2.561366 1.772647 0.000000 35 H 8.162649 3.051401 4.245829 4.686476 0.000000 36 H 9.899640 2.502527 4.719787 4.512966 1.770743 37 H 8.970932 2.478216 4.894752 4.821677 1.768294 38 H 8.712942 4.021779 2.544813 3.482210 3.454301 39 H 10.416262 4.278366 4.487962 4.651820 3.448695 40 H 13.900890 4.516141 6.118426 4.701629 6.456248 41 H 12.881471 5.765932 6.551651 6.204204 5.486983 42 H 11.963577 4.685909 3.630389 2.540571 6.708072 43 H 6.614387 5.154724 4.596236 5.166088 5.904492 44 H 11.431778 6.842610 4.767201 5.174685 7.102910 45 H 4.570296 6.834545 5.859238 6.894243 6.664290 46 H 4.584629 5.546052 4.577387 5.998442 3.685825 47 H 2.667699 8.937586 7.673788 8.976710 8.130969 48 H 2.667345 8.015185 6.765949 8.330029 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061466 4.608886 2.381237 0.000000 40 H 4.977985 6.181916 5.966546 4.938703 0.000000 41 H 4.436511 6.201550 4.705972 2.493338 4.286115 42 H 6.206975 6.988942 4.556930 5.337565 4.233691 43 H 6.830310 5.665791 6.565466 8.234403 9.341075 44 H 7.102097 8.264602 3.738404 4.569302 6.585283 45 H 7.989363 6.769373 7.382111 9.192581 11.158784 46 H 5.410915 4.803554 4.448861 5.924381 9.460388 47 H 9.689948 8.521303 8.766957 10.624895 13.251721 48 H 7.718250 7.076024 6.507936 7.980953 11.877199 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392857 7.468769 0.000000 44 H 5.468520 4.156261 9.291891 0.000000 45 H 11.550464 9.158647 2.244495 10.208209 0.000000 46 H 8.378174 8.119632 4.776436 7.795861 4.282052 47 H 13.082090 11.137566 4.688980 11.499938 2.448327 48 H 10.401954 10.321656 6.323693 9.439252 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900675 0.0620360 0.0603222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4209206333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3811042926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000570 -0.000003229 -0.000002085 2 9 0.000000350 -0.000003355 -0.000000860 3 9 0.000000169 0.000000012 -0.000000489 4 8 -0.000000171 0.000001382 0.000000589 5 7 -0.000000288 -0.000001922 0.000002691 6 7 0.000000420 0.000000259 -0.000001322 7 7 -0.000000855 -0.000000255 0.000004162 8 7 -0.000000931 -0.000001921 0.000005011 9 7 -0.000000462 0.000004829 0.000000383 10 6 0.000000069 -0.000000223 0.000000034 11 6 0.000000373 -0.000000507 -0.000001746 12 6 -0.000000143 -0.000001606 0.000001439 13 6 -0.000000064 -0.000000224 -0.000000277 14 6 0.000000614 0.000000866 -0.000003206 15 6 0.000000427 -0.000001044 -0.000001685 16 6 0.000000164 -0.000001794 -0.000000420 17 6 -0.000000097 0.000001415 0.000000198 18 6 0.000000233 -0.000000741 -0.000001254 19 6 0.000000420 -0.000001695 -0.000000584 20 6 -0.000000119 0.000001474 0.000000047 21 6 -0.000000479 -0.000002945 0.000003545 22 6 0.000000611 -0.000002474 -0.000001678 23 6 0.000000002 -0.000000046 -0.000000590 24 6 0.000000234 0.000000479 -0.000000876 25 6 -0.000001312 -0.000000664 0.000005301 26 6 0.000000324 -0.000000152 -0.000001070 27 6 -0.000000069 0.000002356 -0.000000815 28 6 -0.000000054 0.000000843 -0.000000358 29 6 -0.000000348 0.000003410 -0.000000229 30 6 -0.000000143 0.000002781 -0.000000359 31 6 -0.000000064 0.000003923 -0.000000004 32 1 0.000000669 -0.000001810 -0.000002374 33 1 -0.000000245 -0.000001654 0.000001722 34 1 0.000000002 -0.000003233 0.000000697 35 1 0.000000433 0.000002217 -0.000002621 36 1 0.000000639 0.000001342 -0.000003161 37 1 0.000000902 0.000000732 -0.000004432 38 1 -0.000000589 0.000001372 0.000001935 39 1 -0.000000262 0.000002622 0.000000510 40 1 0.000000394 -0.000002937 -0.000001000 41 1 -0.000000266 0.000002765 0.000000227 42 1 -0.000000474 -0.000004209 0.000003161 43 1 0.000000577 -0.000003383 -0.000001739 44 1 -0.000001360 0.000000421 0.000006219 45 1 0.000000423 -0.000001594 -0.000001366 46 1 -0.000000037 0.000002857 -0.000000533 47 1 0.000000147 0.000000385 -0.000000724 48 1 -0.000000335 0.000004875 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000063 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -3.68D-11 DEPred=-2.41D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 Eigenvalues --- 0.00100 0.00242 0.00341 0.00373 0.00636 Eigenvalues --- 0.00864 0.01002 0.01307 0.01463 0.01609 Eigenvalues --- 0.01787 0.01874 0.01959 0.02122 0.02126 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02286 0.02294 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02510 Eigenvalues --- 0.02545 0.02633 0.02792 0.03314 0.04092 Eigenvalues --- 0.04939 0.05025 0.05235 0.05541 0.05671 Eigenvalues --- 0.05691 0.05752 0.06004 0.06524 0.06631 Eigenvalues --- 0.07557 0.08356 0.08688 0.09374 0.12564 Eigenvalues --- 0.14819 0.15371 0.15471 0.15960 0.15992 Eigenvalues --- 0.15999 0.16003 0.16004 0.16008 0.16016 Eigenvalues --- 0.16023 0.16069 0.16102 0.16518 0.17436 Eigenvalues --- 0.18257 0.20130 0.20657 0.21931 0.22109 Eigenvalues --- 0.22583 0.22878 0.23036 0.24009 0.24082 Eigenvalues --- 0.24280 0.24676 0.24766 0.24974 0.25070 Eigenvalues --- 0.25261 0.25905 0.27115 0.27225 0.28070 Eigenvalues --- 0.28682 0.29487 0.30153 0.30865 0.32360 Eigenvalues --- 0.33496 0.33815 0.34332 0.34918 0.35007 Eigenvalues --- 0.35056 0.35093 0.35330 0.35612 0.35874 Eigenvalues --- 0.35939 0.35960 0.35994 0.36025 0.36072 Eigenvalues --- 0.36150 0.36364 0.36533 0.36595 0.37060 Eigenvalues --- 0.37766 0.41758 0.42770 0.43084 0.43419 Eigenvalues --- 0.43751 0.44964 0.45659 0.46446 0.47082 Eigenvalues --- 0.47274 0.47586 0.47924 0.48282 0.48472 Eigenvalues --- 0.48714 0.49904 0.50614 0.51736 0.52557 Eigenvalues --- 0.53471 0.53819 0.56126 0.57209 0.61958 Eigenvalues --- 0.65530 0.66999 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.86235300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48050 0.51950 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 0.00000 2.07561 A47 2.20754 0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 -0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10747 0.00000 -0.00000 0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 -0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 -0.00000 0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 0.00000 2.08442 A65 2.07470 0.00000 -0.00000 0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 0.00000 2.09044 A76 2.09979 0.00000 -0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 -0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 0.00000 2.09251 A81 2.09374 -0.00000 -0.00000 0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 -0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 0.00000 0.00000 -0.00000 0.00000 3.13789 D5 -2.88941 0.00000 -0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 -0.00000 -0.00000 -0.00000 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3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00745 -0.00000 -0.00001 0.00000 -0.00001 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13385 0.00000 -0.00001 0.00000 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13453 -0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.273864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564569 2.599849 2 9 0 -3.557522 -0.954937 1.730066 3 9 0 -6.923281 -0.957158 -1.512497 4 8 0 -0.782778 0.322816 -1.210386 5 7 0 -2.190294 1.985954 0.815388 6 7 0 1.565137 -1.041411 0.233801 7 7 0 -1.982440 2.729204 -0.292503 8 7 0 -3.806065 3.454707 0.810802 9 7 0 8.666780 0.761399 -1.745550 10 6 0 -1.503945 -0.181649 -0.113384 11 6 0 -0.863047 -1.543074 0.272766 12 6 0 -1.380790 0.813995 1.059554 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774480 -2.470812 -0.935616 15 6 0 0.493387 -1.361068 0.887103 16 6 0 -3.929600 -0.772980 0.443078 17 6 0 -3.407207 -0.213532 -1.795959 18 6 0 2.658287 -0.932649 1.062057 19 6 0 -5.260555 -0.968884 0.133992 20 6 0 -4.733963 -0.399618 -2.159409 21 6 0 -3.286085 2.421710 1.449376 22 6 0 2.398954 -1.179857 2.382902 23 6 0 -5.637169 -0.774499 -1.182758 24 6 0 3.955666 -0.572924 0.480654 25 6 0 -2.976454 3.597020 -0.247350 26 6 0 5.120972 -0.529109 1.253704 27 6 0 4.036750 -0.264973 -0.881332 28 6 0 6.332995 -0.185600 0.687557 29 6 0 5.244079 0.079158 -1.459166 30 6 0 6.400910 0.121029 -0.675740 31 6 0 7.650893 0.474477 -1.265726 32 1 0 -1.516431 -1.984724 1.025796 33 1 0 -0.338435 1.115714 1.144976 34 1 0 -1.705053 0.377097 1.998835 35 1 0 -0.101385 -2.047788 -1.676929 36 1 0 -1.756117 -2.607141 -1.386213 37 1 0 -0.393864 -3.444501 -0.632652 38 1 0 -1.026620 1.258976 -1.300832 39 1 0 -2.679431 0.074199 -2.539692 40 1 0 -5.971774 -1.258424 0.891835 41 1 0 -5.066950 -0.258648 -3.176644 42 1 0 -3.653547 1.968107 2.354579 43 1 0 3.073661 -1.158557 3.221173 44 1 0 -3.098437 4.356329 -1.001424 45 1 0 5.086150 -0.769651 2.306646 46 1 0 3.136909 -0.298951 -1.476854 47 1 0 7.227902 -0.155419 1.291798 48 1 0 5.297836 0.316159 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518762 4.240061 6.279760 0.000000 5 N 4.941261 3.369686 6.040043 2.975045 0.000000 6 N 2.557699 5.337408 8.666597 3.075629 4.858647 7 N 5.852353 4.488270 6.284072 2.841198 1.350203 8 N 7.008629 4.511294 5.880417 4.799397 2.183568 9 N 9.328522 12.824168 15.686229 9.474857 11.222032 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883898 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141143 6.358593 2.807121 4.993327 15 C 1.743285 4.157570 7.805651 2.977167 4.290669 16 C 5.210129 1.351995 3.580547 3.719839 3.282608 17 C 6.197001 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251641 9.921461 4.310582 5.664612 19 C 6.520860 2.334089 2.340026 4.850394 4.315306 20 C 7.351502 4.101269 2.349992 4.127277 4.583734 21 C 5.785917 3.399148 5.780885 4.212628 1.338873 22 C 1.710330 5.996364 10.105830 5.029231 5.791430 23 C 7.462257 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625939 11.066697 5.110265 6.665788 25 C 6.972082 4.996812 6.157806 4.057101 2.083985 26 C 4.692452 8.701983 12.365239 6.453819 7.744177 27 C 4.963106 8.060299 10.999990 4.866377 6.835321 28 C 6.063484 9.975020 13.459733 7.382066 8.796502 29 C 6.277296 9.418532 12.211530 6.036909 8.004960 30 C 6.748448 10.301261 13.393906 7.206382 8.916849 31 C 8.171239 11.689592 14.646400 8.435216 10.171753 32 H 2.788483 2.392177 6.060764 3.295982 4.032945 33 H 3.236966 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429588 3.339557 2.055341 35 H 4.386737 4.974618 6.910483 2.510323 5.181337 36 H 4.820727 3.960560 5.425678 3.092402 5.111954 37 H 3.909469 4.667880 7.042322 3.831149 5.900324 38 H 5.131486 4.526944 6.302909 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938880 2.573587 2.603255 5.817675 4.983114 41 H 8.298859 5.180637 2.589067 4.749568 5.408299 42 H 5.648146 2.990556 5.848300 4.863875 2.123803 43 H 2.442528 6.799812 11.062868 6.058490 6.586728 44 H 7.925324 5.990104 6.566869 4.655660 3.121571 45 H 4.421454 8.664862 12.603470 6.928731 7.922364 46 H 4.892310 7.451849 10.081762 3.977630 6.233318 47 H 6.760438 10.823894 14.448628 8.405987 9.670308 48 H 7.097879 9.900848 12.327844 6.218335 8.362460 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028358 2.251498 0.000000 9 N 7.589551 10.926551 13.013866 0.000000 10 C 3.206086 2.955353 4.401927 10.343933 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578112 2.420345 3.594050 10.431925 1.543457 13 C 4.636083 3.281085 4.147204 11.760137 1.526418 14 C 2.980693 5.377075 6.881298 10.012022 2.539380 15 C 1.295235 4.924584 6.456221 8.845343 2.526131 16 C 5.505270 4.074041 4.245447 12.876848 2.557954 17 C 5.434107 3.598616 4.517772 12.113390 2.540567 18 C 1.375796 6.064682 7.816641 6.845031 4.389742 19 C 6.826807 4.960221 4.705504 14.159704 3.846174 20 C 6.768900 4.565714 4.953682 13.457309 3.829718 21 C 6.083189 2.197314 1.321075 12.483396 3.520756 22 C 2.309341 6.452532 7.902717 7.752305 4.739249 23 C 7.345141 5.140577 5.021295 14.397176 4.310287 24 C 2.448478 6.838342 8.750729 5.378755 5.505753 25 C 6.509424 1.320305 1.352107 12.076848 4.057656 26 C 3.734517 7.966545 9.785649 4.820134 6.773417 27 C 2.820505 6.748517 8.843590 4.820528 5.594282 28 C 4.865262 8.865838 10.773466 3.501909 7.877763 29 C 4.201955 7.785014 9.922308 3.501764 6.885853 30 C 5.056009 8.788061 10.839997 2.586259 7.930611 31 C 6.448482 9.941432 12.018969 1.159561 9.250375 32 H 3.318608 4.916930 5.905595 10.905014 2.132830 33 H 3.017784 2.715226 4.196071 9.464385 2.150590 34 H 3.977645 3.295389 3.911183 11.033723 2.194109 35 H 2.727816 5.317392 7.084554 9.207441 2.809683 36 H 4.013314 5.451973 6.765734 10.959607 2.750763 37 H 3.219203 6.383879 7.831075 10.051040 3.485416 38 H 3.789998 2.022842 4.123778 9.716345 1.926985 39 H 5.191648 3.547494 4.891109 11.394711 2.708172 40 H 7.568695 5.763560 5.187530 15.010755 4.704404 41 H 7.498561 5.172981 5.592724 13.845717 4.699414 42 H 6.386671 3.221632 2.148601 13.040616 3.915749 43 H 3.348696 7.281811 8.626860 7.722536 5.747008 44 H 7.239496 2.096557 2.144254 12.324674 4.891243 45 H 4.094884 8.304369 9.957622 5.620082 7.044973 46 H 2.438863 6.064664 8.217554 5.637022 4.838422 47 H 5.828486 9.780668 11.619500 3.483735 8.844228 48 H 4.828515 7.984401 10.186826 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839039 4.483952 17 C 3.538368 3.649128 1.392204 3.573060 4.871375 18 C 3.659972 4.400559 5.861013 4.259170 2.213808 19 C 4.437006 4.368970 2.443186 4.850228 5.816255 20 C 4.712425 4.803993 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432126 5.994424 5.376799 22 C 3.901955 4.473607 6.137143 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155997 6.497084 24 C 4.919797 5.544044 6.993834 5.289809 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641877 8.275834 6.581769 4.716047 27 C 5.193602 5.854994 7.017613 5.293072 4.109040 28 C 7.334700 7.787173 9.377773 7.640228 5.960082 29 C 6.551963 7.125506 8.283532 6.557401 5.490748 30 C 7.512255 8.002893 9.385546 7.633570 6.287919 31 C 8.883954 9.332390 10.683359 8.931439 7.696349 32 H 1.090422 2.802207 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893259 4.193752 3.015013 35 H 2.153178 4.161132 3.517279 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676978 3.756099 3.736591 39 H 3.718163 3.897223 2.125150 3.560756 4.885662 40 H 5.153966 5.039860 3.415769 5.641040 6.465978 41 H 5.587572 5.716967 3.413997 5.323643 6.974719 42 H 4.944616 2.859106 3.758216 6.230443 5.516698 43 H 4.933420 5.329699 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779983 7.212140 7.011160 45 H 6.334651 6.773809 8.533732 6.910369 4.843382 46 H 4.539676 5.299209 6.185939 4.506538 3.701972 47 H 8.272090 8.666215 10.353245 8.623255 6.853544 48 H 7.011936 7.589909 8.540375 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743560 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182268 6.836469 4.138223 4.804120 22 C 6.631672 7.218599 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887893 7.715181 1.466500 9.231234 9.083480 25 C 4.525713 4.135703 7.347296 5.119572 4.766332 26 C 9.090074 9.062553 2.502876 10.450993 10.430045 27 C 8.091655 7.500113 2.474411 9.379033 8.864368 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407501 8.662786 3.750552 10.676323 10.014035 30 C 10.429307 9.877549 4.258803 11.740244 11.245343 31 C 11.772170 11.092163 5.685481 13.067057 12.447785 32 H 2.762476 3.830725 4.305397 3.980667 4.796936 33 H 4.117803 4.453466 3.630842 5.440120 5.704022 34 H 2.948164 4.200790 4.650992 4.234489 5.202747 35 H 4.557938 3.782476 4.044919 5.573194 4.940650 36 H 3.381491 2.936555 5.318357 4.156439 3.786628 37 H 4.560225 4.568663 4.300821 5.513719 5.517133 38 H 3.949350 2.842644 4.895407 4.994826 4.151202 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353148 4.695444 7.065710 4.017387 5.210519 43 H 7.544015 8.250233 2.210283 8.889647 9.512394 44 H 5.393257 4.648682 8.085241 5.858482 5.160901 45 H 9.206338 9.448691 2.733146 10.574234 10.794313 46 H 7.338010 6.552448 2.660211 8.576772 7.901052 47 H 11.206764 11.074437 4.640932 12.568365 12.452175 48 H 9.750043 8.750476 4.615133 10.960445 10.063475 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761457 8.800995 0.000000 24 C 7.896151 2.531850 9.738072 0.000000 25 C 2.087128 7.657140 5.202361 8.122359 0.000000 26 C 8.912027 3.017937 11.033320 1.399094 9.211211 27 C 8.140908 3.764918 9.692017 1.398718 8.031312 28 C 9.995256 4.397661 12.129704 2.417545 10.091983 29 C 9.311867 4.943819 10.918182 2.418290 9.023360 30 C 10.180723 5.202235 12.081986 2.792497 10.010044 31 C 11.435952 6.605465 13.346888 4.219194 11.123303 32 H 4.767363 4.221349 4.829372 5.677517 5.908336 33 H 3.238352 3.780926 6.088336 4.661772 3.880025 34 H 2.642349 4.406187 5.187509 5.937268 4.126707 35 H 6.316051 4.846362 5.701786 4.825977 6.494118 36 H 5.972496 5.788608 4.296805 6.344107 6.424783 37 H 6.863834 4.692761 5.909634 5.329523 7.510076 38 H 3.744433 5.590381 5.040449 5.599350 3.221510 39 H 4.668137 7.182937 3.363000 7.318864 4.213469 40 H 4.589898 8.502855 2.156405 9.959571 5.817648 41 H 5.635233 9.353977 2.137014 9.740749 5.274193 42 H 1.077115 6.822261 4.895856 8.238237 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440975 44 H 3.128000 8.504371 5.727428 8.732380 1.077059 45 H 9.000779 2.719395 11.276770 2.156605 9.518209 46 H 7.564368 4.027193 8.791875 2.139453 7.352787 47 H 10.826373 5.055563 13.115515 3.397027 10.980831 48 H 9.685466 5.882180 11.069341 3.398071 9.184543 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702840 5.015423 6.812535 6.246637 7.051466 34 H 6.926113 6.455689 8.163719 7.767689 8.539646 35 H 6.178027 4.575540 7.103506 5.757197 6.927192 36 H 7.653871 6.268809 8.694718 7.498285 8.630457 37 H 6.516998 5.459082 7.590390 6.699680 7.673579 38 H 6.893170 5.304349 7.759151 6.382688 7.540150 39 H 8.694834 6.926204 9.576349 7.996848 9.269796 40 H 11.122584 10.212817 12.353139 11.537405 12.547649 41 H 11.112825 9.388602 12.037281 10.458545 11.743529 42 H 9.189135 8.637039 10.351253 9.863090 10.662394 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824042 8.501868 10.603476 9.386229 10.405836 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369709 3.318825 0.000000 34 H 9.909620 2.561363 1.772647 0.000000 35 H 8.162642 3.051402 4.245832 4.686476 0.000000 36 H 9.899633 2.502527 4.719788 4.512963 1.770743 37 H 8.970913 2.478216 4.894752 4.821676 1.768294 38 H 8.712973 4.021778 2.544818 3.482210 3.454301 39 H 10.416276 4.278369 4.487962 4.651816 3.448697 40 H 13.900902 4.516142 6.118426 4.701626 6.456246 41 H 12.881483 5.765936 6.551651 6.204201 5.486984 42 H 11.963608 4.685916 3.630383 2.540570 6.708079 43 H 6.614387 5.154724 4.596227 5.166087 5.904495 44 H 11.431830 6.842610 4.767203 5.174685 7.102911 45 H 4.570296 6.834549 5.859198 6.894216 6.664310 46 H 4.584629 5.546048 4.577475 5.998504 3.685785 47 H 2.667699 8.937587 7.673772 8.976701 8.130981 48 H 2.667345 8.015182 6.766026 8.330086 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061471 4.608890 2.381230 0.000000 40 H 4.977982 6.181915 5.966544 4.938703 0.000000 41 H 4.436516 6.201555 4.705966 2.493339 4.286114 42 H 6.206985 6.988950 4.556934 5.337573 4.233711 43 H 6.830312 5.665796 6.565463 8.234399 9.341076 44 H 7.102098 8.264602 3.738404 4.569297 6.585283 45 H 7.989381 6.769406 7.382085 9.192570 11.158776 46 H 5.410884 4.803490 4.448942 5.924414 9.460411 47 H 9.689958 8.521319 8.766948 10.624890 13.251719 48 H 7.718223 7.075970 6.508009 7.980985 11.877222 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392855 7.468758 0.000000 44 H 5.468513 4.156261 9.291883 0.000000 45 H 11.550456 9.158599 2.244487 10.208157 0.000000 46 H 8.378198 8.119712 4.776440 7.795973 4.282053 47 H 13.082087 11.137540 4.688976 11.499913 2.448326 48 H 10.401979 10.321734 6.323696 9.439371 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200648441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802485171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1622 1461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1296 812. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000875 -0.000003195 -0.000002113 2 9 0.000000393 -0.000003344 -0.000000843 3 9 0.000000062 -0.000000005 -0.000000541 4 8 -0.000000258 0.000001442 0.000000619 5 7 -0.000000343 -0.000001615 0.000002619 6 7 0.000000465 0.000000208 -0.000001710 7 7 -0.000001048 -0.000000404 0.000004396 8 7 -0.000001232 -0.000001892 0.000004972 9 7 -0.000000361 0.000004855 0.000000354 10 6 -0.000000091 -0.000000230 0.000000076 11 6 0.000000397 -0.000000591 -0.000001937 12 6 -0.000000310 -0.000001593 0.000001365 13 6 -0.000000016 -0.000000271 -0.000000185 14 6 0.000000584 0.000000976 -0.000003095 15 6 0.000000082 -0.000001174 -0.000001445 16 6 0.000000342 -0.000001708 -0.000000612 17 6 -0.000000065 0.000001390 0.000000270 18 6 0.000000548 -0.000000676 -0.000000798 19 6 0.000000265 -0.000001716 -0.000000656 20 6 -0.000000075 0.000001507 0.000000002 21 6 -0.000000260 -0.000003217 0.000003645 22 6 0.000000438 -0.000002504 -0.000001786 23 6 0.000000116 -0.000000059 -0.000000388 24 6 0.000000146 0.000000477 -0.000000944 25 6 -0.000000874 -0.000000613 0.000005086 26 6 0.000000317 -0.000000186 -0.000001077 27 6 -0.000000048 0.000002359 -0.000000611 28 6 0.000000052 0.000000902 -0.000000747 29 6 -0.000000088 0.000003504 -0.000000243 30 6 -0.000000043 0.000002752 -0.000000199 31 6 -0.000000417 0.000003854 0.000000124 32 1 0.000000660 -0.000001814 -0.000002371 33 1 -0.000000265 -0.000001665 0.000001652 34 1 0.000000064 -0.000003179 0.000000777 35 1 0.000000438 0.000002218 -0.000002615 36 1 0.000000612 0.000001339 -0.000003180 37 1 0.000000924 0.000000706 -0.000004418 38 1 -0.000000479 0.000001392 0.000001894 39 1 -0.000000298 0.000002591 0.000000472 40 1 0.000000406 -0.000002926 -0.000001006 41 1 -0.000000247 0.000002755 0.000000233 42 1 -0.000000472 -0.000004225 0.000003193 43 1 0.000000511 -0.000003405 -0.000001805 44 1 -0.000001420 0.000000475 0.000006207 45 1 0.000000398 -0.000001636 -0.000001368 46 1 -0.000000116 0.000002898 -0.000000582 47 1 0.000000094 0.000000339 -0.000000750 48 1 -0.000000364 0.000004905 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000072 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 DE= 1.36D-12 DEPred=-2.27D-11 R=-6.00D-02 Trust test=-6.00D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 Eigenvalues --- 0.00070 0.00248 0.00362 0.00419 0.00637 Eigenvalues --- 0.00878 0.01006 0.01301 0.01492 0.01605 Eigenvalues --- 0.01824 0.01875 0.01963 0.02122 0.02126 Eigenvalues --- 0.02181 0.02188 0.02207 0.02232 0.02236 Eigenvalues --- 0.02243 0.02246 0.02257 0.02286 0.02302 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02510 Eigenvalues --- 0.02545 0.02654 0.02792 0.03300 0.04087 Eigenvalues --- 0.04914 0.05009 0.05235 0.05553 0.05671 Eigenvalues --- 0.05733 0.05790 0.06015 0.06516 0.06620 Eigenvalues --- 0.07545 0.08356 0.08604 0.09374 0.12687 Eigenvalues --- 0.14757 0.15485 0.15513 0.15983 0.15993 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16018 Eigenvalues --- 0.16032 0.16077 0.16102 0.16678 0.17450 Eigenvalues --- 0.18220 0.20167 0.20481 0.21937 0.22204 Eigenvalues --- 0.22771 0.22833 0.23132 0.24046 0.24095 Eigenvalues --- 0.24347 0.24673 0.24768 0.24990 0.25063 Eigenvalues --- 0.25251 0.25887 0.27093 0.27193 0.28037 Eigenvalues --- 0.28688 0.29532 0.30202 0.30920 0.32611 Eigenvalues --- 0.33378 0.33789 0.34314 0.34945 0.35016 Eigenvalues --- 0.35067 0.35130 0.35342 0.35627 0.35914 Eigenvalues --- 0.35947 0.35965 0.36001 0.36033 0.36087 Eigenvalues --- 0.36180 0.36364 0.36509 0.36606 0.37047 Eigenvalues --- 0.37715 0.41879 0.42890 0.43081 0.43373 Eigenvalues --- 0.43744 0.44934 0.45688 0.46495 0.47071 Eigenvalues --- 0.47335 0.47524 0.48069 0.48272 0.48477 Eigenvalues --- 0.48873 0.50282 0.50845 0.51366 0.52738 Eigenvalues --- 0.53628 0.53882 0.56077 0.57267 0.62018 Eigenvalues --- 0.65587 0.66690 1.28764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.95750346D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44692 0.55308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 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-3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.768999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564559 2.599857 2 9 0 -3.557525 -0.954935 1.730067 3 9 0 -6.923277 -0.957165 -1.512505 4 8 0 -0.782775 0.322815 -1.210381 5 7 0 -2.190298 1.985956 0.815385 6 7 0 1.565138 -1.041410 0.233807 7 7 0 -1.982438 2.729206 -0.292506 8 7 0 -3.806070 3.454707 0.810788 9 7 0 8.666776 0.761398 -1.745560 10 6 0 -1.503944 -0.181648 -0.113380 11 6 0 -0.863047 -1.543072 0.272774 12 6 0 -1.380794 0.813998 1.059557 13 6 0 -2.968586 -0.394126 -0.487053 14 6 0 -0.774479 -2.470814 -0.935604 15 6 0 0.493387 -1.361064 0.887111 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407202 -0.213535 -1.795959 18 6 0 2.658289 -0.932647 1.062062 19 6 0 -5.260554 -0.968887 0.133988 20 6 0 -4.733957 -0.399624 -2.159412 21 6 0 -3.286093 2.421711 1.449366 22 6 0 2.398957 -1.179851 2.382907 23 6 0 -5.637165 -0.774504 -1.182764 24 6 0 3.955666 -0.572924 0.480655 25 6 0 -2.976454 3.597019 -0.247360 26 6 0 5.120980 -0.529141 1.253696 27 6 0 4.036742 -0.264942 -0.881324 28 6 0 6.333002 -0.185633 0.687545 29 6 0 5.244070 0.079190 -1.459161 30 6 0 6.400908 0.121029 -0.675745 31 6 0 7.650889 0.474476 -1.265734 32 1 0 -1.516430 -1.984720 1.025806 33 1 0 -0.338439 1.115718 1.144982 34 1 0 -1.705060 0.377103 1.998838 35 1 0 -0.101385 -2.047791 -1.676919 36 1 0 -1.756117 -2.607145 -1.386200 37 1 0 -0.393861 -3.444501 -0.632638 38 1 0 -1.026617 1.258975 -1.300829 39 1 0 -2.679425 0.074194 -2.539691 40 1 0 -5.971775 -1.258427 0.891830 41 1 0 -5.066941 -0.258656 -3.176648 42 1 0 -3.653559 1.968110 2.354568 43 1 0 3.073664 -1.158547 3.221178 44 1 0 -3.098434 4.356327 -1.001436 45 1 0 5.086166 -0.769711 2.306632 46 1 0 3.136894 -0.298895 -1.476838 47 1 0 7.227915 -0.155477 1.291779 48 1 0 5.297820 0.316215 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941264 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075627 4.858649 7 N 5.852353 4.488273 6.284076 2.841197 1.350203 8 N 7.008634 4.511296 5.880415 4.799394 2.183568 9 N 9.328522 12.824169 15.686220 9.474850 11.222033 10 C 3.786716 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543448 2.883898 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141140 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977165 4.290671 16 C 5.210134 1.351995 3.580547 3.719839 3.282609 17 C 6.197003 3.606262 3.605012 2.741932 3.624602 18 C 2.533484 6.251646 9.921461 4.310581 5.664617 19 C 6.520865 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583734 21 C 5.785922 3.399149 5.780881 4.212626 1.338873 22 C 1.710330 5.996371 10.105833 5.029229 5.791435 23 C 7.462261 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110262 6.665792 25 C 6.972084 4.996814 6.157808 4.057099 2.083985 26 C 4.692453 8.701993 12.365241 6.453823 7.744199 27 C 4.963105 8.060294 10.999980 4.866362 6.835304 28 C 6.063485 9.975030 13.459733 7.382068 8.796521 29 C 6.277295 9.418528 12.211519 6.036895 8.004944 30 C 6.748448 10.301263 13.393900 7.206376 8.916851 31 C 8.171240 11.689594 14.646392 8.435210 10.171754 32 H 2.788484 2.392177 6.060766 3.295982 4.032945 33 H 3.236965 3.872009 7.397241 2.524651 2.072518 34 H 3.184665 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960555 5.425673 3.092406 5.111954 37 H 3.909468 4.667878 7.042320 3.831150 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522105 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938886 2.573587 2.603255 5.817675 4.983116 41 H 8.298861 5.180636 2.589067 4.749568 5.408298 42 H 5.648154 2.990555 5.848294 4.863873 2.123803 43 H 2.442528 6.799820 11.062872 6.058488 6.586732 44 H 7.925325 5.990107 6.566872 4.655658 3.121571 45 H 4.421456 8.664879 12.603478 6.928741 7.922401 46 H 4.892308 7.451838 10.081747 3.977604 6.233282 47 H 6.760440 10.823907 14.448631 8.405993 9.670337 48 H 7.097878 9.900839 12.327827 6.218314 8.362432 6 7 8 9 10 6 N 0.000000 7 N 5.203829 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589550 10.926545 13.013866 0.000000 10 C 3.206087 2.955353 4.401926 10.343930 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578116 2.420345 3.594050 10.431927 1.543457 13 C 4.636083 3.281087 4.147202 11.760132 1.526418 14 C 2.980692 5.377076 6.881296 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845342 2.526131 16 C 5.505270 4.074044 4.245447 12.876846 2.557954 17 C 5.434104 3.598618 4.517768 12.113380 2.540567 18 C 1.375796 6.064682 7.816646 6.845031 4.389743 19 C 6.826807 4.960225 4.705504 14.159700 3.846174 20 C 6.768898 4.565717 4.953679 13.457298 3.829718 21 C 6.083192 2.197313 1.321075 12.483399 3.520754 22 C 2.309340 6.452533 7.902724 7.752306 4.739250 23 C 7.345139 5.140581 5.021293 14.397168 4.310287 24 C 2.448477 6.838342 8.750734 5.378755 5.505754 25 C 6.509424 1.320305 1.352107 12.076843 4.057655 26 C 3.734516 7.966563 9.785675 4.820134 6.773424 27 C 2.820504 6.748493 8.843570 4.820528 5.594272 28 C 4.865261 8.865852 10.773488 3.501909 7.877768 29 C 4.201955 7.784991 9.922289 3.501764 6.885845 30 C 5.056008 8.788057 10.839999 2.586259 7.930609 31 C 6.448481 9.941428 12.018970 1.159561 9.250373 32 H 3.318608 4.916930 5.905595 10.905013 2.132831 33 H 3.017788 2.715225 4.196072 9.464389 2.150590 34 H 3.977650 3.295389 3.911184 11.033729 2.194109 35 H 2.727815 5.317392 7.084551 9.207437 2.809683 36 H 4.013313 5.451975 6.765731 10.959603 2.750763 37 H 3.219201 6.383880 7.831074 10.051036 3.485416 38 H 3.789996 2.022841 4.123775 9.716338 1.926985 39 H 5.191645 3.547494 4.891105 11.394699 2.708172 40 H 7.568695 5.763564 5.187531 15.010753 4.704404 41 H 7.498558 5.172983 5.592719 13.845704 4.699414 42 H 6.386676 3.221632 2.148601 13.040623 3.915747 43 H 3.348696 7.281811 8.626867 7.722537 5.747009 44 H 7.239494 2.096557 2.144253 12.324666 4.891243 45 H 4.094882 8.304402 9.957666 5.620082 7.044986 46 H 2.438863 6.064619 8.217513 5.637023 4.838403 47 H 5.828484 9.780693 11.619535 3.483735 8.844237 48 H 4.828515 7.984363 10.186790 3.483564 7.229412 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649127 1.392204 3.573059 4.871374 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437006 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803993 2.431738 4.633034 6.126238 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473612 6.137145 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497085 24 C 4.919797 5.544050 6.993833 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148076 6.641896 8.275839 6.581760 4.716047 27 C 5.193601 5.854983 7.017603 5.293077 4.109039 28 C 7.334698 7.787188 9.377776 7.640219 5.960081 29 C 6.551962 7.125496 8.283522 6.557405 5.490747 30 C 7.512254 8.002897 9.385542 7.633567 6.287918 31 C 8.883953 9.332393 10.683355 8.931436 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560756 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716967 3.413997 5.323641 6.974718 42 H 4.944615 2.859107 3.758211 6.230440 5.516702 43 H 4.933421 5.329703 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334650 6.773839 8.533742 6.910354 4.843382 46 H 4.539675 5.299183 6.185922 4.506551 3.701971 47 H 8.272089 8.666238 10.353252 8.623243 6.853543 48 H 7.011934 7.589891 8.540360 6.864751 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182263 6.836476 4.138221 4.804115 22 C 6.631676 7.218599 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715178 1.466500 9.231234 9.083476 25 C 4.525715 4.135702 7.347298 5.119574 4.766332 26 C 9.090081 9.062555 2.502876 10.450999 10.430046 27 C 8.091647 7.500100 2.474411 9.379025 8.864356 28 C 10.282304 10.051873 3.768529 11.633162 11.429284 29 C 9.407494 8.662772 3.750552 10.676315 10.014021 30 C 10.429306 9.877542 4.258803 11.740242 11.245335 31 C 11.772168 11.092154 5.685480 13.067054 12.447776 32 H 2.762477 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948163 4.200789 4.651000 4.234489 5.202746 35 H 4.557934 3.782472 4.044918 5.573189 4.940645 36 H 3.381486 2.936555 5.318356 4.156434 3.786626 37 H 4.560223 4.568663 4.300818 5.513717 5.517132 38 H 3.949350 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353144 4.695438 7.065719 4.017382 5.210513 43 H 7.544020 8.250233 2.210283 8.889652 9.512395 44 H 5.393260 4.648682 8.085241 5.858486 5.160903 45 H 9.206351 9.448697 2.733146 10.574245 10.794319 46 H 7.337996 6.552429 2.660210 8.576758 7.901034 47 H 11.206773 11.074440 4.640932 12.568372 12.452177 48 H 9.750030 8.750458 4.615133 10.960432 10.063456 21 22 23 24 25 21 C 0.000000 22 C 6.794302 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896158 2.531850 9.738070 0.000000 25 C 2.087128 7.657143 5.202363 8.122359 0.000000 26 C 8.912053 3.017938 11.033324 1.399094 9.211233 27 C 8.140892 3.764917 9.692007 1.398718 8.031287 28 C 9.995279 4.397662 12.129704 2.417545 10.092001 29 C 9.311853 4.943818 10.918171 2.418290 9.023336 30 C 10.180728 5.202235 12.081980 2.792497 10.010042 31 C 11.435955 6.605466 13.346881 4.219194 11.123299 32 H 4.767362 4.221350 4.829374 5.677517 5.908336 33 H 3.238353 3.780930 6.088336 4.661778 3.880025 34 H 2.642349 4.406196 5.187508 5.937276 4.126707 35 H 6.316049 4.846361 5.701781 4.825974 6.494116 36 H 5.972492 5.788607 4.296801 6.344105 6.424783 37 H 6.863832 4.692759 5.909632 5.329519 7.510075 38 H 3.744430 5.590379 5.040450 5.599347 3.221508 39 H 4.668132 7.182936 3.363000 7.318859 4.213467 40 H 4.589897 8.502861 2.156405 9.959572 5.817651 41 H 5.635228 9.353977 2.137014 9.740743 5.274192 42 H 1.077115 6.822273 4.895849 8.238247 3.143541 43 H 7.510265 1.076282 9.768354 2.937915 8.440978 44 H 3.128000 8.504372 5.727431 8.732378 1.077059 45 H 9.000822 2.719398 11.276778 2.156605 9.518248 46 H 7.564333 4.027191 8.791860 2.139454 7.352740 47 H 10.826407 5.055565 13.115519 3.397027 10.980862 48 H 9.685438 5.882179 11.069325 3.398071 9.184502 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367418 33 H 5.702862 5.015410 6.812554 6.246627 7.051471 34 H 6.926134 6.455683 8.163737 7.767684 8.539653 35 H 6.178018 4.575546 7.103497 5.757200 6.927189 36 H 7.653863 6.268814 8.694710 7.498288 8.630453 37 H 6.516982 5.459092 7.590376 6.699687 7.673575 38 H 6.893178 5.304330 7.759157 6.382670 7.540144 39 H 8.694833 6.926189 9.576347 7.996833 9.269786 40 H 11.122591 10.212811 12.353144 11.537398 12.547648 41 H 11.112824 9.388589 12.037277 10.458530 11.743519 42 H 9.189163 8.637028 10.351279 9.863080 10.662402 43 H 2.908374 4.307734 4.241361 5.305490 5.281465 44 H 9.824061 8.501840 10.603492 9.386201 10.405831 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369713 3.318822 0.000000 34 H 9.909626 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970909 2.478217 4.894753 4.821676 1.768294 38 H 8.712967 4.021779 2.544818 3.482210 3.454302 39 H 10.416266 4.278371 4.487962 4.651816 3.448694 40 H 13.900900 4.516144 6.118426 4.701626 6.456241 41 H 12.881471 5.765938 6.551651 6.204200 5.486979 42 H 11.963615 4.685914 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596229 5.166095 5.904494 44 H 11.431822 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834547 5.859232 6.894248 6.664297 46 H 4.584629 5.546049 4.577446 5.998484 3.685800 47 H 2.667699 8.937586 7.673799 8.976726 8.130969 48 H 2.667345 8.015181 6.766007 8.330073 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061474 4.608890 2.381231 0.000000 40 H 4.977976 6.181913 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556931 5.337568 4.233706 43 H 6.830312 5.665794 6.565460 8.234398 9.341082 44 H 7.102098 8.264602 3.738402 4.569295 6.585287 45 H 7.989368 6.769380 7.382103 9.192574 11.158789 46 H 5.410895 4.803514 4.448906 5.924392 9.460399 47 H 9.689947 8.521299 8.766960 10.624890 13.251728 48 H 7.718230 7.075985 6.507980 7.980964 11.877211 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392856 7.468771 0.000000 44 H 5.468514 4.156261 9.291884 0.000000 45 H 11.550460 9.158643 2.244493 10.208195 0.000000 46 H 8.378179 8.119682 4.776438 7.795923 4.282052 47 H 13.082086 11.137577 4.688980 11.499943 2.448326 48 H 10.401958 10.321711 6.323695 9.439325 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200883036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802719749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000582 -0.000003311 -0.000001999 2 9 0.000000404 -0.000003343 -0.000000823 3 9 0.000000151 0.000000004 -0.000000508 4 8 -0.000000213 0.000001339 0.000000639 5 7 -0.000000560 -0.000001717 0.000003041 6 7 0.000000224 0.000000083 -0.000001342 7 7 -0.000000816 -0.000000208 0.000003761 8 7 -0.000000910 -0.000002373 0.000005018 9 7 -0.000000401 0.000004830 0.000000360 10 6 0.000000087 -0.000000325 -0.000000020 11 6 0.000000444 -0.000000570 -0.000001795 12 6 -0.000000152 -0.000001842 0.000001334 13 6 0.000000046 -0.000000193 -0.000000103 14 6 0.000000630 0.000000987 -0.000003100 15 6 0.000000598 -0.000000970 -0.000001799 16 6 0.000000182 -0.000001765 -0.000000500 17 6 -0.000000159 0.000001407 0.000000098 18 6 0.000000238 -0.000000630 -0.000001524 19 6 0.000000297 -0.000001707 -0.000000676 20 6 -0.000000117 0.000001493 0.000000034 21 6 -0.000000689 -0.000002814 0.000003781 22 6 0.000000533 -0.000002489 -0.000001607 23 6 0.000000052 -0.000000057 -0.000000449 24 6 0.000000206 0.000000512 -0.000001003 25 6 -0.000001109 -0.000000392 0.000005308 26 6 0.000000232 -0.000000186 -0.000001025 27 6 -0.000000013 0.000002340 -0.000000622 28 6 0.000000097 0.000000930 -0.000000678 29 6 -0.000000197 0.000003430 -0.000000203 30 6 -0.000000119 0.000002757 -0.000000329 31 6 -0.000000325 0.000003891 0.000000121 32 1 0.000000626 -0.000001806 -0.000002377 33 1 -0.000000256 -0.000001617 0.000001648 34 1 0.000000033 -0.000003178 0.000000787 35 1 0.000000414 0.000002200 -0.000002586 36 1 0.000000610 0.000001334 -0.000003181 37 1 0.000000908 0.000000739 -0.000004430 38 1 -0.000000520 0.000001439 0.000001919 39 1 -0.000000273 0.000002605 0.000000476 40 1 0.000000416 -0.000002928 -0.000001013 41 1 -0.000000238 0.000002760 0.000000244 42 1 -0.000000361 -0.000004184 0.000003039 43 1 0.000000643 -0.000003396 -0.000001628 44 1 -0.000001362 0.000000409 0.000006209 45 1 0.000000395 -0.000001586 -0.000001337 46 1 -0.000000054 0.000002852 -0.000000534 47 1 0.000000139 0.000000390 -0.000000712 48 1 -0.000000344 0.000004854 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000038 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= -1.82D-11 DEPred=-1.77D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 Eigenvalues --- 0.00096 0.00241 0.00341 0.00372 0.00630 Eigenvalues --- 0.00879 0.00987 0.01302 0.01469 0.01604 Eigenvalues --- 0.01796 0.01873 0.01963 0.02122 0.02126 Eigenvalues --- 0.02181 0.02190 0.02214 0.02230 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02286 0.02294 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02511 Eigenvalues --- 0.02545 0.02631 0.02796 0.03290 0.04093 Eigenvalues --- 0.04935 0.05030 0.05222 0.05543 0.05666 Eigenvalues --- 0.05690 0.05749 0.05995 0.06548 0.06617 Eigenvalues --- 0.07573 0.08364 0.08546 0.09364 0.12560 Eigenvalues --- 0.14874 0.15319 0.15483 0.15959 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16025 0.16073 0.16103 0.16496 0.17460 Eigenvalues --- 0.18269 0.20108 0.20460 0.21958 0.22090 Eigenvalues --- 0.22564 0.22942 0.23046 0.23970 0.24170 Eigenvalues --- 0.24312 0.24747 0.24773 0.24972 0.25058 Eigenvalues --- 0.25236 0.25880 0.26934 0.27269 0.27995 Eigenvalues --- 0.28570 0.29561 0.30102 0.30801 0.31925 Eigenvalues --- 0.33412 0.33829 0.34302 0.34928 0.35012 Eigenvalues --- 0.35065 0.35107 0.35309 0.35612 0.35878 Eigenvalues --- 0.35940 0.35958 0.35991 0.36025 0.36074 Eigenvalues --- 0.36152 0.36368 0.36492 0.36586 0.37111 Eigenvalues --- 0.37581 0.41807 0.42789 0.43066 0.43360 Eigenvalues --- 0.43765 0.44954 0.45677 0.46389 0.47012 Eigenvalues --- 0.47191 0.47533 0.48052 0.48286 0.48482 Eigenvalues --- 0.48770 0.50050 0.50773 0.50952 0.52818 Eigenvalues --- 0.53489 0.53852 0.56110 0.57237 0.61718 Eigenvalues --- 0.65470 0.66582 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.66599027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57121 0.42879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 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R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 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0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 0.00000 -0.00564 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13940 0.00000 -0.00000 0.00000 -0.00000 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 -0.00000 -0.00000 0.00000 -0.00000 0.00025 D89 -3.06965 -0.00000 -0.00001 0.00000 -0.00001 -3.06966 D90 0.07165 -0.00000 -0.00001 0.00000 -0.00001 0.07164 D91 0.07397 -0.00000 -0.00001 -0.00000 -0.00001 0.07396 D92 -3.06792 -0.00000 -0.00001 -0.00000 -0.00001 -3.06793 D93 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.858062D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564563 2.599854 2 9 0 -3.557524 -0.954937 1.730067 3 9 0 -6.923278 -0.957162 -1.512502 4 8 0 -0.782776 0.322816 -1.210383 5 7 0 -2.190296 1.985955 0.815386 6 7 0 1.565138 -1.041410 0.233804 7 7 0 -1.982439 2.729205 -0.292504 8 7 0 -3.806069 3.454706 0.810793 9 7 0 8.666777 0.761398 -1.745557 10 6 0 -1.503944 -0.181648 -0.113381 11 6 0 -0.863047 -1.543072 0.272771 12 6 0 -1.380793 0.813997 1.059556 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774479 -2.470813 -0.935609 15 6 0 0.493387 -1.361065 0.887108 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407204 -0.213533 -1.795959 18 6 0 2.658288 -0.932648 1.062060 19 6 0 -5.260554 -0.968886 0.133989 20 6 0 -4.733959 -0.399621 -2.159411 21 6 0 -3.286090 2.421710 1.449370 22 6 0 2.398956 -1.179853 2.382905 23 6 0 -5.637166 -0.774502 -1.182762 24 6 0 3.955666 -0.572924 0.480655 25 6 0 -2.976454 3.597020 -0.247356 26 6 0 5.120977 -0.529128 1.253699 27 6 0 4.036745 -0.264956 -0.881327 28 6 0 6.332999 -0.185619 0.687550 29 6 0 5.244074 0.079176 -1.459164 30 6 0 6.400909 0.121029 -0.675743 31 6 0 7.650891 0.474476 -1.265731 32 1 0 -1.516430 -1.984721 1.025802 33 1 0 -0.338437 1.115717 1.144980 34 1 0 -1.705057 0.377100 1.998837 35 1 0 -0.101385 -2.047789 -1.676923 36 1 0 -1.756116 -2.607143 -1.386205 37 1 0 -0.393862 -3.444501 -0.632644 38 1 0 -1.026618 1.258976 -1.300830 39 1 0 -2.679428 0.074197 -2.539691 40 1 0 -5.971775 -1.258427 0.891831 41 1 0 -5.066945 -0.258653 -3.176646 42 1 0 -3.653556 1.968108 2.354572 43 1 0 3.073663 -1.158551 3.221176 44 1 0 -3.098434 4.356328 -1.001431 45 1 0 5.086159 -0.769685 2.306638 46 1 0 3.136900 -0.298919 -1.476845 47 1 0 7.227910 -0.155452 1.291786 48 1 0 5.297826 0.316191 -2.511830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941263 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666596 3.075628 4.858648 7 N 5.852353 4.488272 6.284075 2.841197 1.350203 8 N 7.008633 4.511296 5.880415 4.799394 2.183568 9 N 9.328522 12.824169 15.686223 9.474853 11.222033 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543447 2.883898 6.361732 2.398230 1.445130 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141141 6.358591 2.807121 4.993326 15 C 1.743285 4.157572 7.805651 2.977166 4.290670 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197003 3.606262 3.605012 2.741932 3.624602 18 C 2.533484 6.251644 9.921461 4.310581 5.664615 19 C 6.520863 2.334089 2.340026 4.850394 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785921 3.399149 5.780882 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029230 5.791433 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625942 11.066695 5.110263 6.665790 25 C 6.972083 4.996814 6.157808 4.057099 2.083985 26 C 4.692453 8.701989 12.365240 6.453821 7.744190 27 C 4.963106 8.060296 10.999984 4.866368 6.835312 28 C 6.063484 9.975026 13.459733 7.382067 8.796513 29 C 6.277296 9.418530 12.211523 6.036901 8.004951 30 C 6.748448 10.301262 13.393902 7.206378 8.916850 31 C 8.171239 11.689593 14.646395 8.435212 10.171754 32 H 2.788484 2.392177 6.060765 3.295982 4.032945 33 H 3.236965 3.872009 7.397241 2.524651 2.072518 34 H 3.184664 2.297432 6.429587 3.339557 2.055341 35 H 4.386737 4.974616 6.910480 2.510323 5.181337 36 H 4.820727 3.960556 5.425675 3.092404 5.111954 37 H 3.909468 4.667878 7.042321 3.831150 5.900324 38 H 5.131485 4.526944 6.302910 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938884 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408299 42 H 5.648152 2.990555 5.848295 4.863873 2.123803 43 H 2.442528 6.799817 11.062871 6.058489 6.586730 44 H 7.925325 5.990106 6.566872 4.655659 3.121571 45 H 4.421455 8.664872 12.603475 6.928737 7.922386 46 H 4.892309 7.451842 10.081753 3.977615 6.233298 47 H 6.760439 10.823901 14.448629 8.405991 9.670325 48 H 7.097878 9.900843 12.327834 6.218323 8.362444 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028359 2.251498 0.000000 9 N 7.589550 10.926547 13.013867 0.000000 10 C 3.206087 2.955353 4.401926 10.343931 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578115 2.420345 3.594050 10.431926 1.543457 13 C 4.636083 3.281087 4.147202 11.760134 1.526418 14 C 2.980692 5.377076 6.881296 10.012019 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505270 4.074043 4.245446 12.876847 2.557954 17 C 5.434105 3.598617 4.517768 12.113384 2.540567 18 C 1.375796 6.064682 7.816644 6.845031 4.389743 19 C 6.826807 4.960224 4.705504 14.159701 3.846174 20 C 6.768899 4.565716 4.953679 13.457302 3.829718 21 C 6.083191 2.197313 1.321075 12.483399 3.520754 22 C 2.309340 6.452533 7.902721 7.752306 4.739250 23 C 7.345140 5.140580 5.021293 14.397171 4.310287 24 C 2.448477 6.838342 8.750733 5.378755 5.505754 25 C 6.509424 1.320305 1.352107 12.076845 4.057655 26 C 3.734516 7.966555 9.785665 4.820134 6.773421 27 C 2.820504 6.748503 8.843579 4.820528 5.594276 28 C 4.865262 8.865846 10.773479 3.501909 7.877766 29 C 4.201955 7.785001 9.922297 3.501764 6.885848 30 C 5.056009 8.788059 10.839999 2.586259 7.930609 31 C 6.448481 9.941429 12.018970 1.159561 9.250374 32 H 3.318608 4.916930 5.905594 10.905013 2.132831 33 H 3.017786 2.715225 4.196072 9.464388 2.150590 34 H 3.977649 3.295389 3.911183 11.033727 2.194109 35 H 2.727815 5.317392 7.084552 9.207438 2.809683 36 H 4.013313 5.451974 6.765732 10.959604 2.750763 37 H 3.219201 6.383880 7.831074 10.051037 3.485416 38 H 3.789996 2.022842 4.123776 9.716341 1.926985 39 H 5.191646 3.547494 4.891105 11.394703 2.708172 40 H 7.568695 5.763563 5.187531 15.010754 4.704404 41 H 7.498560 5.172982 5.592720 13.845708 4.699414 42 H 6.386675 3.221632 2.148601 13.040621 3.915747 43 H 3.348696 7.281811 8.626865 7.722536 5.747008 44 H 7.239495 2.096557 2.144254 12.324669 4.891243 45 H 4.094883 8.304388 9.957648 5.620082 7.044980 46 H 2.438863 6.064638 8.217530 5.637022 4.838411 47 H 5.828485 9.780682 11.619521 3.483735 8.844233 48 H 4.828515 7.984379 10.186806 3.483564 7.229418 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483952 17 C 3.538368 3.649127 1.392204 3.573060 4.871375 18 C 3.659972 4.400562 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376800 22 C 3.901955 4.473610 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155995 6.497084 24 C 4.919797 5.544048 6.993833 5.289807 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641888 8.275837 6.581763 4.716047 27 C 5.193601 5.854988 7.017607 5.293074 4.109040 28 C 7.334699 7.787182 9.377775 7.640223 5.960081 29 C 6.551962 7.125501 8.283526 6.557402 5.490748 30 C 7.512254 8.002896 9.385543 7.633568 6.287918 31 C 8.883953 9.332392 10.683356 8.931436 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587573 5.716967 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758212 6.230441 5.516700 43 H 4.933421 5.329702 7.130504 5.814558 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773827 8.533738 6.910360 4.843382 46 H 4.539675 5.299194 6.185929 4.506545 3.701971 47 H 8.272089 8.666228 10.353249 8.623248 6.853544 48 H 7.011934 7.589899 8.540366 6.864747 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182264 6.836473 4.138222 4.804116 22 C 6.631674 7.218599 1.368574 7.985626 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715179 1.466500 9.231234 9.083478 25 C 4.525715 4.135702 7.347297 5.119574 4.766332 26 C 9.090079 9.062554 2.502876 10.450996 10.430046 27 C 8.091650 7.500105 2.474411 9.379028 8.864361 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407497 8.662778 3.750552 10.676318 10.014027 30 C 10.429307 9.877545 4.258803 11.740243 11.245338 31 C 11.772169 11.092158 5.685480 13.067055 12.447779 32 H 2.762476 3.830726 4.305398 3.980668 4.796938 33 H 4.117803 4.453466 3.630845 5.440120 5.704022 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557935 3.782474 4.044918 5.573191 4.940647 36 H 3.381488 2.936555 5.318356 4.156436 3.786627 37 H 4.560224 4.568663 4.300819 5.513718 5.517132 38 H 3.949350 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353145 4.695440 7.065716 4.017383 5.210514 43 H 7.544018 8.250233 2.210283 8.889650 9.512395 44 H 5.393260 4.648683 8.085241 5.858485 5.160903 45 H 9.206346 9.448694 2.733146 10.574241 10.794316 46 H 7.338002 6.552437 2.660211 8.576764 7.901042 47 H 11.206770 11.074439 4.640932 12.568369 12.452176 48 H 9.750035 8.750465 4.615133 10.960437 10.063464 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761455 8.800997 0.000000 24 C 7.896156 2.531850 9.738071 0.000000 25 C 2.087129 7.657142 5.202363 8.122359 0.000000 26 C 8.912043 3.017938 11.033322 1.399094 9.211224 27 C 8.140900 3.764918 9.692011 1.398718 8.031297 28 C 9.995270 4.397662 12.129704 2.417545 10.091993 29 C 9.311860 4.943819 10.918175 2.418290 9.023346 30 C 10.180726 5.202235 12.081982 2.792497 10.010043 31 C 11.435954 6.605465 13.346883 4.219194 11.123301 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780929 6.088337 4.661776 3.880025 34 H 2.642349 4.406193 5.187508 5.937273 4.126707 35 H 6.316049 4.846361 5.701783 4.825975 6.494117 36 H 5.972493 5.788607 4.296802 6.344106 6.424783 37 H 6.863832 4.692760 5.909633 5.329520 7.510076 38 H 3.744431 5.590380 5.040450 5.599348 3.221508 39 H 4.668133 7.182936 3.363000 7.318861 4.213468 40 H 4.589898 8.502859 2.156405 9.959571 5.817651 41 H 5.635230 9.353977 2.137014 9.740745 5.274193 42 H 1.077115 6.822269 4.895851 8.238244 3.143541 43 H 7.510262 1.076282 9.768353 2.937915 8.440977 44 H 3.128000 8.504371 5.727431 8.732379 1.077059 45 H 9.000804 2.719397 11.276775 2.156605 9.518231 46 H 7.564348 4.027192 8.791866 2.139454 7.352760 47 H 10.826393 5.055565 13.115517 3.397027 10.980849 48 H 9.685450 5.882179 11.069332 3.398071 9.184520 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702853 5.015416 6.812546 6.246632 7.051469 34 H 6.926126 6.455686 8.163730 7.767686 8.539651 35 H 6.178021 4.575543 7.103500 5.757198 6.927190 36 H 7.653866 6.268811 8.694713 7.498286 8.630454 37 H 6.516988 5.459087 7.590381 6.699683 7.673576 38 H 6.893174 5.304338 7.759154 6.382677 7.540146 39 H 8.694833 6.926195 9.576348 7.996839 9.269790 40 H 11.122588 10.212813 12.353142 11.537401 12.547649 41 H 11.112824 9.388594 12.037278 10.458536 11.743523 42 H 9.189153 8.637033 10.351270 9.863085 10.662399 43 H 2.908373 4.307734 4.241360 5.305491 5.281464 44 H 9.824053 8.501852 10.603484 9.386213 10.405833 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369712 3.318823 0.000000 34 H 9.909624 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512962 1.770743 37 H 8.970910 2.478217 4.894753 4.821676 1.768294 38 H 8.712969 4.021778 2.544818 3.482210 3.454301 39 H 10.416270 4.278370 4.487962 4.651816 3.448695 40 H 13.900901 4.516143 6.118426 4.701626 6.456243 41 H 12.881475 5.765938 6.551651 6.204200 5.486981 42 H 11.963613 4.685914 3.630385 2.540570 6.708077 43 H 6.614388 5.154724 4.596228 5.166092 5.904494 44 H 11.431825 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859218 6.894235 6.664302 46 H 4.584629 5.546048 4.577459 5.998493 3.685793 47 H 2.667699 8.937586 7.673788 8.976716 8.130974 48 H 2.667345 8.015181 6.766016 8.330079 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061473 4.608891 2.381231 0.000000 40 H 4.977978 6.181914 5.966545 4.938703 0.000000 41 H 4.436516 6.201554 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337569 4.233707 43 H 6.830312 5.665794 6.565461 8.234398 9.341080 44 H 7.102099 8.264602 3.738403 4.569296 6.585287 45 H 7.989373 6.769390 7.382095 9.192572 11.158784 46 H 5.410890 4.803503 4.448921 5.924401 9.460404 47 H 9.689951 8.521307 8.766954 10.624890 13.251724 48 H 7.718227 7.075977 6.507992 7.980972 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392856 7.468766 0.000000 44 H 5.468514 4.156261 9.291883 0.000000 45 H 11.550458 9.158626 2.244491 10.208178 0.000000 46 H 8.378187 8.119696 4.776439 7.795944 4.282052 47 H 13.082086 11.137563 4.688978 11.499930 2.448326 48 H 10.401966 10.321722 6.323696 9.439344 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200767589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802604308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000609 -0.000003240 -0.000001998 2 9 0.000000407 -0.000003345 -0.000000815 3 9 0.000000134 0.000000004 -0.000000519 4 8 -0.000000234 0.000001370 0.000000633 5 7 -0.000000561 -0.000001747 0.000002997 6 7 0.000000269 0.000000139 -0.000001340 7 7 -0.000000739 -0.000000106 0.000003929 8 7 -0.000000841 -0.000002174 0.000005150 9 7 -0.000000455 0.000004814 0.000000391 10 6 0.000000050 -0.000000304 0.000000005 11 6 0.000000448 -0.000000620 -0.000001830 12 6 -0.000000150 -0.000001845 0.000001337 13 6 0.000000055 -0.000000206 -0.000000113 14 6 0.000000609 0.000001010 -0.000003099 15 6 0.000000522 -0.000001043 -0.000001772 16 6 0.000000210 -0.000001745 -0.000000529 17 6 -0.000000147 0.000001406 0.000000116 18 6 0.000000315 -0.000000642 -0.000001439 19 6 0.000000268 -0.000001711 -0.000000693 20 6 -0.000000109 0.000001498 0.000000030 21 6 -0.000000708 -0.000002872 0.000003639 22 6 0.000000543 -0.000002497 -0.000001656 23 6 0.000000077 -0.000000067 -0.000000410 24 6 0.000000190 0.000000503 -0.000000988 25 6 -0.000001229 -0.000000615 0.000005151 26 6 0.000000185 -0.000000202 -0.000001032 27 6 -0.000000052 0.000002333 -0.000000558 28 6 0.000000076 0.000000882 -0.000000562 29 6 -0.000000297 0.000003450 -0.000000279 30 6 -0.000000189 0.000002733 -0.000000270 31 6 -0.000000058 0.000003968 -0.000000020 32 1 0.000000631 -0.000001811 -0.000002379 33 1 -0.000000243 -0.000001628 0.000001648 34 1 0.000000032 -0.000003170 0.000000793 35 1 0.000000412 0.000002199 -0.000002582 36 1 0.000000602 0.000001330 -0.000003188 37 1 0.000000912 0.000000730 -0.000004425 38 1 -0.000000512 0.000001436 0.000001906 39 1 -0.000000271 0.000002607 0.000000472 40 1 0.000000419 -0.000002928 -0.000001012 41 1 -0.000000237 0.000002759 0.000000244 42 1 -0.000000376 -0.000004196 0.000003056 43 1 0.000000613 -0.000003405 -0.000001665 44 1 -0.000001369 0.000000422 0.000006223 45 1 0.000000407 -0.000001606 -0.000001357 46 1 -0.000000054 0.000002879 -0.000000536 47 1 0.000000164 0.000000368 -0.000000719 48 1 -0.000000331 0.000004886 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000022 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= 2.18D-11 DEPred=-5.86D-12 R=-3.73D+00 Trust test=-3.73D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00089 0.00254 0.00364 0.00372 0.00632 Eigenvalues --- 0.00883 0.00977 0.01302 0.01476 0.01603 Eigenvalues --- 0.01807 0.01873 0.01962 0.02121 0.02126 Eigenvalues --- 0.02181 0.02189 0.02206 0.02231 0.02236 Eigenvalues --- 0.02242 0.02247 0.02257 0.02285 0.02295 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02511 Eigenvalues --- 0.02546 0.02642 0.02798 0.03258 0.04079 Eigenvalues --- 0.04922 0.05025 0.05224 0.05550 0.05669 Eigenvalues --- 0.05717 0.05764 0.06005 0.06553 0.06626 Eigenvalues --- 0.07589 0.08339 0.08546 0.09328 0.12586 Eigenvalues --- 0.14782 0.15305 0.15508 0.15981 0.15994 Eigenvalues --- 0.16001 0.16003 0.16006 0.16010 0.16017 Eigenvalues --- 0.16027 0.16073 0.16101 0.16610 0.17470 Eigenvalues --- 0.18203 0.20282 0.20521 0.21950 0.22182 Eigenvalues --- 0.22562 0.22832 0.23107 0.24045 0.24107 Eigenvalues --- 0.24290 0.24756 0.24765 0.24972 0.25060 Eigenvalues --- 0.25232 0.25882 0.27070 0.27188 0.28018 Eigenvalues --- 0.28595 0.29545 0.30076 0.30752 0.32042 Eigenvalues --- 0.33411 0.33853 0.34311 0.34937 0.35013 Eigenvalues --- 0.35065 0.35119 0.35307 0.35635 0.35906 Eigenvalues --- 0.35941 0.35965 0.35995 0.36025 0.36081 Eigenvalues --- 0.36163 0.36366 0.36512 0.36581 0.37124 Eigenvalues --- 0.37631 0.41806 0.42745 0.43044 0.43349 Eigenvalues --- 0.43757 0.44908 0.45567 0.46492 0.47071 Eigenvalues --- 0.47338 0.47542 0.48090 0.48304 0.48475 Eigenvalues --- 0.48827 0.50316 0.50600 0.51003 0.52649 Eigenvalues --- 0.53512 0.53824 0.55984 0.57193 0.61783 Eigenvalues --- 0.65467 0.66602 1.28700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.97399452D-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: 0.86241 0.13759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 -0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 0.00000 0.00000 1.89493 A36 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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=-6.521966D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564553 2.599856 2 9 0 -3.557526 -0.954941 1.730065 3 9 0 -6.923275 -0.957167 -1.512509 4 8 0 -0.782776 0.322821 -1.210379 5 7 0 -2.190302 1.985956 0.815390 6 7 0 1.565139 -1.041408 0.233805 7 7 0 -1.982444 2.729208 -0.292499 8 7 0 -3.806077 3.454704 0.810796 9 7 0 8.666782 0.761384 -1.745562 10 6 0 -1.503945 -0.181646 -0.113379 11 6 0 -0.863046 -1.543069 0.272773 12 6 0 -1.380797 0.813999 1.059560 13 6 0 -2.968586 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935607 15 6 0 0.493388 -1.361061 0.887110 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407202 -0.213531 -1.795959 18 6 0 2.658290 -0.932644 1.062060 19 6 0 -5.260554 -0.968891 0.133985 20 6 0 -4.733956 -0.399621 -2.159414 21 6 0 -3.286098 2.421708 1.449372 22 6 0 2.398957 -1.179845 2.382906 23 6 0 -5.637164 -0.774505 -1.182767 24 6 0 3.955668 -0.572923 0.480654 25 6 0 -2.976461 3.597020 -0.247352 26 6 0 5.120979 -0.529129 1.253698 27 6 0 4.036747 -0.264957 -0.881328 28 6 0 6.333002 -0.185624 0.687547 29 6 0 5.244076 0.079171 -1.459166 30 6 0 6.400911 0.121022 -0.675746 31 6 0 7.650894 0.474465 -1.265736 32 1 0 -1.516428 -1.984719 1.025804 33 1 0 -0.338442 1.115720 1.144986 34 1 0 -1.705062 0.377100 1.998840 35 1 0 -0.101384 -2.047784 -1.676922 36 1 0 -1.756114 -2.607141 -1.386203 37 1 0 -0.393858 -3.444496 -0.632643 38 1 0 -1.026619 1.258981 -1.300825 39 1 0 -2.679425 0.074202 -2.539690 40 1 0 -5.971775 -1.258435 0.891825 41 1 0 -5.066941 -0.258650 -3.176649 42 1 0 -3.653564 1.968104 2.354573 43 1 0 3.073664 -1.158540 3.221177 44 1 0 -3.098442 4.356329 -1.001426 45 1 0 5.086161 -0.769685 2.306637 46 1 0 3.136901 -0.298919 -1.476846 47 1 0 7.227913 -0.155458 1.291783 48 1 0 5.297829 0.316184 -2.511833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941259 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666596 3.075628 4.858653 7 N 5.852349 4.488274 6.284075 2.841198 1.350203 8 N 7.008629 4.511297 5.880414 4.799395 2.183568 9 N 9.328522 12.824174 15.686224 9.474856 11.222046 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543444 2.883899 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141138 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977165 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282610 17 C 6.197002 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251647 9.921462 4.310580 5.664620 19 C 6.520865 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583733 21 C 5.785918 3.399150 5.780881 4.212627 1.338873 22 C 1.710330 5.996371 10.105833 5.029227 5.791433 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066695 5.110264 6.665798 25 C 6.972079 4.996815 6.157807 4.057099 2.083985 26 C 4.692453 8.701993 12.365241 6.453822 7.744198 27 C 4.963106 8.060300 10.999984 4.866370 6.835321 28 C 6.063484 9.975031 13.459733 7.382069 8.796523 29 C 6.277296 9.418533 12.211522 6.036903 8.004962 30 C 6.748448 10.301267 13.393902 7.206380 8.916861 31 C 8.171240 11.689598 14.646395 8.435215 10.171767 32 H 2.788485 2.392176 6.060766 3.295982 4.032944 33 H 3.236960 3.872009 7.397241 2.524651 2.072518 34 H 3.184661 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974613 6.910476 2.510324 5.181337 36 H 4.820729 3.960552 5.425672 3.092407 5.111954 37 H 3.909471 4.667876 7.042320 3.831150 5.900324 38 H 5.131480 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938886 2.573587 2.603255 5.817675 4.983116 41 H 8.298860 5.180636 2.589067 4.749568 5.408297 42 H 5.648150 2.990556 5.848294 4.863873 2.123803 43 H 2.442528 6.799820 11.062872 6.058486 6.586730 44 H 7.925320 5.990107 6.566871 4.655658 3.121571 45 H 4.421455 8.664876 12.603476 6.928737 7.922392 46 H 4.892309 7.451845 10.081752 3.977617 6.233306 47 H 6.760439 10.823906 14.448630 8.405992 9.670335 48 H 7.097879 9.900846 12.327833 6.218326 8.362455 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589551 10.926560 13.013882 0.000000 10 C 3.206088 2.955353 4.401926 10.343935 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578120 2.420345 3.594050 10.431937 1.543457 13 C 4.636084 3.281087 4.147202 11.760137 1.526418 14 C 2.980690 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245447 12.876850 2.557954 17 C 5.434105 3.598616 4.517767 12.113385 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389744 19 C 6.826807 4.960225 4.705504 14.159704 3.846174 20 C 6.768898 4.565715 4.953677 13.457302 3.829718 21 C 6.083196 2.197313 1.321075 12.483414 3.520754 22 C 2.309340 6.452531 7.902722 7.752306 4.739249 23 C 7.345140 5.140580 5.021293 14.397172 4.310287 24 C 2.448477 6.838348 8.750740 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076860 4.057655 26 C 3.734516 7.966561 9.785674 4.820135 6.773423 27 C 2.820505 6.748511 8.843588 4.820528 5.594279 28 C 4.865262 8.865855 10.773491 3.501910 7.877769 29 C 4.201955 7.785011 9.922309 3.501764 6.885852 30 C 5.056009 8.788069 10.840012 2.586259 7.930613 31 C 6.448481 9.941441 12.018985 1.159561 9.250378 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017793 2.715225 4.196072 9.464400 2.150590 34 H 3.977654 3.295389 3.911183 11.033738 2.194109 35 H 2.727814 5.317393 7.084551 9.207435 2.809682 36 H 4.013312 5.451975 6.765731 10.959601 2.750763 37 H 3.219198 6.383880 7.831074 10.051030 3.485416 38 H 3.789998 2.022842 4.123776 9.716347 1.926985 39 H 5.191646 3.547493 4.891103 11.394703 2.708172 40 H 7.568696 5.763565 5.187532 15.010756 4.704404 41 H 7.498559 5.172981 5.592718 13.845707 4.699414 42 H 6.386680 3.221632 2.148601 13.040636 3.915747 43 H 3.348696 7.281809 8.626865 7.722536 5.747008 44 H 7.239499 2.096557 2.144254 12.324684 4.891243 45 H 4.094883 8.304393 9.957656 5.620082 7.044982 46 H 2.438863 6.064646 8.217539 5.637023 4.838414 47 H 5.828485 9.780691 11.619533 3.483735 8.844236 48 H 4.828515 7.984391 10.186818 3.483564 7.229422 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659972 4.400566 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816257 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432122 5.994421 5.376802 22 C 3.901956 4.473611 6.137144 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544054 6.993834 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148076 6.641895 8.275839 6.581761 4.716046 27 C 5.193601 5.854996 7.017609 5.293071 4.109040 28 C 7.334699 7.787190 9.377777 7.640220 5.960081 29 C 6.551962 7.125510 8.283527 6.557399 5.490748 30 C 7.512254 8.002905 9.385545 7.633565 6.287918 31 C 8.883953 9.332402 10.683359 8.931433 7.696349 32 H 1.090422 2.802205 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720220 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756101 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641034 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944615 2.859107 3.758211 6.230440 5.516702 43 H 4.933421 5.329702 7.130505 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334650 6.773832 8.533739 6.910358 4.843382 46 H 4.539675 5.299201 6.185930 4.506542 3.701971 47 H 8.272089 8.666236 10.353251 8.623245 6.853543 48 H 7.011934 7.589908 8.540368 6.864744 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743559 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182263 6.836478 4.138221 4.804114 22 C 6.631676 7.218598 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715179 1.466500 9.231235 9.083477 25 C 4.525715 4.135700 7.347301 5.119574 4.766330 26 C 9.090081 9.062554 2.502876 10.450998 10.430046 27 C 8.091652 7.500105 2.474411 9.379029 8.864360 28 C 10.282304 10.051874 3.768529 11.633163 11.429285 29 C 9.407499 8.662778 3.750552 10.676320 10.014026 30 C 10.429309 9.877545 4.258803 11.740245 11.245338 31 C 11.772172 11.092158 5.685481 13.067057 12.447779 32 H 2.762477 3.830728 4.305398 3.980668 4.796940 33 H 4.117803 4.453466 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651003 4.234489 5.202746 35 H 4.557932 3.782472 4.044918 5.573188 4.940644 36 H 3.381484 2.936556 5.318355 4.156432 3.786627 37 H 4.560222 4.568664 4.300817 5.513716 5.517132 38 H 3.949351 2.842644 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353145 4.695438 7.065722 4.017383 5.210512 43 H 7.544020 8.250232 2.210283 8.889652 9.512395 44 H 5.393260 4.648681 8.085244 5.858486 5.160901 45 H 9.206348 9.448695 2.733146 10.574243 10.794316 46 H 7.338003 6.552436 2.660210 8.576764 7.901040 47 H 11.206773 11.074439 4.640932 12.568372 12.452176 48 H 9.750037 8.750465 4.615133 10.960438 10.063463 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761453 8.800998 0.000000 24 C 7.896164 2.531850 9.738071 0.000000 25 C 2.087128 7.657141 5.202362 8.122366 0.000000 26 C 8.912052 3.017938 11.033323 1.399094 9.211232 27 C 8.140909 3.764918 9.692010 1.398718 8.031306 28 C 9.995281 4.397662 12.129705 2.417545 10.092003 29 C 9.311871 4.943819 10.918175 2.418290 9.023357 30 C 10.180739 5.202235 12.081983 2.792497 10.010055 31 C 11.435968 6.605466 13.346884 4.219194 11.123315 32 H 4.767362 4.221350 4.829375 5.677516 5.908335 33 H 3.238353 3.780928 6.088336 4.661784 3.880025 34 H 2.642349 4.406196 5.187508 5.937280 4.126707 35 H 6.316049 4.846362 5.701780 4.825973 6.494116 36 H 5.972492 5.788608 4.296800 6.344104 6.424783 37 H 6.863832 4.692760 5.909632 5.329516 7.510076 38 H 3.744431 5.590377 5.040450 5.599350 3.221508 39 H 4.668131 7.182935 3.363000 7.318860 4.213465 40 H 4.589898 8.502861 2.156405 9.959573 5.817651 41 H 5.635227 9.353977 2.137014 9.740744 5.274190 42 H 1.077115 6.822272 4.895849 8.238252 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440975 44 H 3.128000 8.504370 5.727430 8.732385 1.077059 45 H 9.000812 2.719396 11.276776 2.156605 9.518238 46 H 7.564356 4.027192 8.791865 2.139453 7.352768 47 H 10.826405 5.055565 13.115518 3.397027 10.980859 48 H 9.685462 5.882179 11.069331 3.398071 9.184532 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492605 8.367418 33 H 5.702861 5.015426 6.812556 6.246643 7.051480 34 H 6.926134 6.455694 8.163739 7.767695 8.539660 35 H 6.178019 4.575540 7.103498 5.757195 6.927187 36 H 7.653864 6.268809 8.694711 7.498284 8.630452 37 H 6.516984 5.459082 7.590375 6.699677 7.673569 38 H 6.893176 5.304341 7.759157 6.382682 7.540151 39 H 8.694832 6.926194 9.576347 7.996838 9.269789 40 H 11.122591 10.212815 12.353145 11.537402 12.547651 41 H 11.112823 9.388592 12.037277 10.458534 11.743522 42 H 9.189162 8.637043 10.351281 9.863097 10.662412 43 H 2.908373 4.307734 4.241359 5.305491 5.281464 44 H 9.824060 8.501860 10.603494 9.386224 10.405844 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369724 3.318822 0.000000 34 H 9.909635 2.561361 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512961 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712975 4.021778 2.544818 3.482210 3.454302 39 H 10.416270 4.278372 4.487962 4.651815 3.448694 40 H 13.900904 4.516143 6.118426 4.701626 6.456239 41 H 12.881474 5.765940 6.551650 6.204199 5.486979 42 H 11.963627 4.685913 3.630385 2.540570 6.708076 43 H 6.614388 5.154725 4.596227 5.166094 5.904495 44 H 11.431839 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834547 5.859224 6.894242 6.664300 46 H 4.584629 5.546048 4.577469 5.998500 3.685790 47 H 2.667699 8.937586 7.673798 8.976725 8.130971 48 H 2.667345 8.015181 6.766028 8.330088 5.952892 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977973 6.181911 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337567 4.233707 43 H 6.830312 5.665795 6.565457 8.234397 9.341083 44 H 7.102099 8.264602 3.738403 4.569293 6.585287 45 H 7.989371 6.769386 7.382096 9.192571 11.158787 46 H 5.410888 4.803498 4.448925 5.924400 9.460405 47 H 9.689949 8.521301 8.766957 10.624890 13.251727 48 H 7.718224 7.075971 6.507998 7.980972 11.877217 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468769 0.000000 44 H 5.468511 4.156261 9.291881 0.000000 45 H 11.550457 9.158635 2.244491 10.208184 0.000000 46 H 8.378185 8.119704 4.776439 7.795952 4.282052 47 H 13.082085 11.137575 4.688978 11.499940 2.448326 48 H 10.401964 10.321734 6.323696 9.439357 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198994415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800831130 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2236 2096. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000616 -0.000003316 -0.000002009 2 9 0.000000404 -0.000003336 -0.000000827 3 9 0.000000121 0.000000008 -0.000000516 4 8 -0.000000230 0.000001363 0.000000633 5 7 -0.000000575 -0.000001756 0.000003083 6 7 0.000000269 0.000000119 -0.000001307 7 7 -0.000000878 -0.000000264 0.000003812 8 7 -0.000000996 -0.000002331 0.000005033 9 7 -0.000000490 0.000004824 0.000000410 10 6 0.000000042 -0.000000314 0.000000023 11 6 0.000000427 -0.000000593 -0.000001822 12 6 -0.000000152 -0.000001852 0.000001343 13 6 0.000000042 -0.000000212 -0.000000115 14 6 0.000000612 0.000001018 -0.000003091 15 6 0.000000530 -0.000000994 -0.000001803 16 6 0.000000216 -0.000001740 -0.000000542 17 6 -0.000000130 0.000001391 0.000000140 18 6 0.000000287 -0.000000646 -0.000001503 19 6 0.000000277 -0.000001700 -0.000000684 20 6 -0.000000106 0.000001496 0.000000021 21 6 -0.000000571 -0.000002796 0.000003680 22 6 0.000000564 -0.000002473 -0.000001616 23 6 0.000000071 -0.000000065 -0.000000399 24 6 0.000000212 0.000000507 -0.000001002 25 6 -0.000001050 -0.000000381 0.000005288 26 6 0.000000158 -0.000000206 -0.000001041 27 6 -0.000000044 0.000002314 -0.000000512 28 6 0.000000077 0.000000880 -0.000000487 29 6 -0.000000366 0.000003439 -0.000000322 30 6 -0.000000258 0.000002726 -0.000000246 31 6 0.000000076 0.000003988 -0.000000080 32 1 0.000000637 -0.000001809 -0.000002380 33 1 -0.000000253 -0.000001623 0.000001647 34 1 0.000000045 -0.000003155 0.000000774 35 1 0.000000414 0.000002196 -0.000002586 36 1 0.000000606 0.000001332 -0.000003187 37 1 0.000000912 0.000000724 -0.000004426 38 1 -0.000000513 0.000001435 0.000001901 39 1 -0.000000274 0.000002596 0.000000469 40 1 0.000000414 -0.000002921 -0.000001013 41 1 -0.000000237 0.000002757 0.000000236 42 1 -0.000000364 -0.000004191 0.000003056 43 1 0.000000609 -0.000003406 -0.000001667 44 1 -0.000001379 0.000000426 0.000006202 45 1 0.000000415 -0.000001591 -0.000001360 46 1 -0.000000047 0.000002865 -0.000000545 47 1 0.000000171 0.000000389 -0.000000725 48 1 -0.000000312 0.000004883 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000036 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 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00095 0.00259 0.00357 0.00374 0.00635 Eigenvalues --- 0.00872 0.00970 0.01304 0.01474 0.01605 Eigenvalues --- 0.01793 0.01875 0.01970 0.02121 0.02127 Eigenvalues --- 0.02181 0.02189 0.02205 0.02230 0.02236 Eigenvalues --- 0.02243 0.02247 0.02257 0.02286 0.02295 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02510 Eigenvalues --- 0.02545 0.02642 0.02803 0.03264 0.04073 Eigenvalues --- 0.04931 0.05032 0.05208 0.05534 0.05667 Eigenvalues --- 0.05702 0.05753 0.06003 0.06526 0.06629 Eigenvalues --- 0.07593 0.08340 0.08524 0.09341 0.12562 Eigenvalues --- 0.14766 0.15330 0.15466 0.15983 0.15997 Eigenvalues --- 0.16001 0.16004 0.16008 0.16015 0.16016 Eigenvalues --- 0.16030 0.16072 0.16103 0.16574 0.17472 Eigenvalues --- 0.18238 0.20265 0.20484 0.21937 0.22132 Eigenvalues --- 0.22513 0.22837 0.23063 0.24045 0.24090 Eigenvalues --- 0.24324 0.24752 0.24794 0.24972 0.25059 Eigenvalues --- 0.25251 0.25881 0.27124 0.27189 0.28031 Eigenvalues --- 0.28521 0.29521 0.30127 0.30787 0.32356 Eigenvalues --- 0.33345 0.33866 0.34319 0.34919 0.35011 Eigenvalues --- 0.35062 0.35091 0.35297 0.35629 0.35904 Eigenvalues --- 0.35940 0.35967 0.35993 0.36026 0.36081 Eigenvalues --- 0.36161 0.36369 0.36534 0.36581 0.37102 Eigenvalues --- 0.37537 0.41741 0.42725 0.43046 0.43329 Eigenvalues --- 0.43745 0.44881 0.45620 0.46492 0.46987 Eigenvalues --- 0.47317 0.47476 0.48114 0.48310 0.48446 Eigenvalues --- 0.48849 0.50200 0.50373 0.50863 0.52639 Eigenvalues --- 0.53500 0.53828 0.55993 0.57155 0.61852 Eigenvalues --- 0.65442 0.66623 1.28750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.70684294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.50708432D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 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0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.021073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564587 2.599840 2 9 0 -3.557518 -0.954937 1.730067 3 9 0 -6.923288 -0.957148 -1.512485 4 8 0 -0.782780 0.322812 -1.210393 5 7 0 -2.190286 1.985952 0.815387 6 7 0 1.565136 -1.041413 0.233796 7 7 0 -1.982435 2.729202 -0.292505 8 7 0 -3.806052 3.454710 0.810809 9 7 0 8.666780 0.761414 -1.745539 10 6 0 -1.503945 -0.181652 -0.113389 11 6 0 -0.863049 -1.543078 0.272758 12 6 0 -1.380784 0.813990 1.059550 13 6 0 -2.968589 -0.394124 -0.487054 14 6 0 -0.774482 -2.470815 -0.935625 15 6 0 0.493385 -1.361076 0.887096 16 6 0 -3.929600 -0.772978 0.443080 17 6 0 -3.407213 -0.213530 -1.795958 18 6 0 2.658285 -0.932655 1.062054 19 6 0 -5.260556 -0.968879 0.133998 20 6 0 -4.733970 -0.399614 -2.159404 21 6 0 -3.286073 2.421711 1.449380 22 6 0 2.398951 -1.179871 2.382897 23 6 0 -5.637174 -0.774492 -1.182751 24 6 0 3.955663 -0.572924 0.480654 25 6 0 -2.976445 3.597021 -0.247346 26 6 0 5.120964 -0.529083 1.253712 27 6 0 4.036755 -0.264996 -0.881336 28 6 0 6.332987 -0.185570 0.687567 29 6 0 5.244084 0.079139 -1.459168 30 6 0 6.400909 0.121036 -0.675734 31 6 0 7.650892 0.474487 -1.265718 32 1 0 -1.516433 -1.984729 1.025787 33 1 0 -0.338428 1.115707 1.144969 34 1 0 -1.705045 0.377093 1.998832 35 1 0 -0.101387 -2.047791 -1.676937 36 1 0 -1.756120 -2.607141 -1.386223 37 1 0 -0.393869 -3.444505 -0.632663 38 1 0 -1.026621 1.258973 -1.300837 39 1 0 -2.679438 0.074199 -2.539694 40 1 0 -5.971774 -1.258418 0.891844 41 1 0 -5.066960 -0.258643 -3.176637 42 1 0 -3.653533 1.968109 2.354585 43 1 0 3.073658 -1.158577 3.221169 44 1 0 -3.098428 4.356331 -1.001419 45 1 0 5.086137 -0.769604 2.306658 46 1 0 3.136918 -0.298993 -1.476864 47 1 0 7.227889 -0.155368 1.291815 48 1 0 5.297846 0.316122 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518767 4.240061 6.279760 0.000000 5 N 4.941264 3.369686 6.040043 2.975044 0.000000 6 N 2.557699 5.337404 8.666598 3.075630 4.858640 7 N 5.852357 4.488270 6.284071 2.841197 1.350203 8 N 7.008631 4.511296 5.880420 4.799397 2.183568 9 N 9.328523 12.824163 15.686235 9.474858 11.222019 10 C 3.786716 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119266 6.344832 2.384895 3.809207 12 C 3.543448 2.883898 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954055 4.141146 6.358598 2.807119 4.993327 15 C 1.743285 4.157567 7.805651 2.977169 4.290667 16 C 5.210126 1.351995 3.580547 3.719839 3.282608 17 C 6.197001 3.606262 3.605012 2.741932 3.624603 18 C 2.533484 6.251635 9.921461 4.310585 5.664605 19 C 6.520855 2.334089 2.340026 4.850394 4.315306 20 C 7.351501 4.101269 2.349992 4.127277 4.583735 21 C 5.785917 3.399149 5.780887 4.212629 1.338873 22 C 1.710330 5.996357 10.105827 5.029235 5.791426 23 C 7.462253 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625933 11.066698 5.110267 6.665777 25 C 6.972085 4.996812 6.157808 4.057101 2.083985 26 C 4.692452 8.701971 12.365237 6.453815 7.744153 27 C 4.963107 8.060299 10.999998 4.866386 6.835325 28 C 6.063484 9.975010 13.459732 7.382063 8.796479 29 C 6.277297 9.418531 12.211538 6.036916 8.004961 30 C 6.748448 10.301255 13.393911 7.206383 8.916837 31 C 8.171240 11.689587 14.646406 8.435218 10.171741 32 H 2.788481 2.392177 6.060762 3.295982 4.032946 33 H 3.236971 3.872008 7.397241 2.524651 2.072518 34 H 3.184659 2.297431 6.429588 3.339557 2.055341 35 H 4.386735 4.974621 6.910490 2.510322 5.181337 36 H 4.820725 3.960565 5.425684 3.092399 5.111955 37 H 3.909465 4.667882 7.042325 3.831149 5.900324 38 H 5.131491 4.526944 6.302910 0.971615 2.522106 39 H 6.390492 4.478951 4.486545 2.329412 3.892381 40 H 6.938874 2.573587 2.603255 5.817675 4.983114 41 H 8.298858 5.180636 2.589067 4.749568 5.408300 42 H 5.648145 2.990558 5.848303 4.863876 2.123803 43 H 2.442527 6.799804 11.062865 6.058496 6.586725 44 H 7.925328 5.990104 6.566871 4.655660 3.121571 45 H 4.421454 8.664847 12.603464 6.928724 7.922330 46 H 4.892311 7.451855 10.081774 3.977648 6.233337 47 H 6.760438 10.823880 14.448625 8.405981 9.670277 48 H 7.097880 9.900851 12.327856 6.218346 8.362470 6 7 8 9 10 6 N 0.000000 7 N 5.203824 0.000000 8 N 7.028351 2.251498 0.000000 9 N 7.589552 10.926540 13.013850 0.000000 10 C 3.206085 2.955352 4.401928 10.343932 0.000000 11 C 2.479771 4.452519 5.824830 10.010087 1.553492 12 C 3.578105 2.420345 3.594050 10.431914 1.543457 13 C 4.636083 3.281085 4.147206 11.760139 1.526418 14 C 2.980696 5.377074 6.881300 10.012028 2.539380 15 C 1.295235 4.924583 6.456219 8.845344 2.526131 16 C 5.505268 4.074040 4.245448 12.876848 2.557954 17 C 5.434109 3.598616 4.517775 12.113395 2.540567 18 C 1.375796 6.064677 7.816632 6.845032 4.389741 19 C 6.826806 4.960220 4.705506 14.159705 3.846174 20 C 6.768902 4.565714 4.953686 13.457316 3.829719 21 C 6.083181 2.197313 1.321075 12.483380 3.520756 22 C 2.309340 6.452532 7.902712 7.752306 4.739249 23 C 7.345142 5.140576 5.021298 14.397181 4.310287 24 C 2.448478 6.838335 8.750718 5.378756 5.505752 25 C 6.509418 1.320305 1.352107 12.076835 4.057656 26 C 3.734518 7.966522 9.785620 4.820135 6.773410 27 C 2.820504 6.748525 8.843595 4.820529 5.594286 28 C 4.865263 8.865815 10.773437 3.501910 7.877757 29 C 4.201955 7.785018 9.922310 3.501764 6.885857 30 C 5.056010 8.788051 10.839983 2.586259 7.930609 31 C 6.448483 9.941422 12.018954 1.159561 9.250374 32 H 3.318608 4.916930 5.905596 10.905016 2.132830 33 H 3.017773 2.715226 4.196071 9.464371 2.150590 34 H 3.977636 3.295389 3.911183 11.033711 2.194109 35 H 2.727819 5.317391 7.084556 9.207447 2.809684 36 H 4.013316 5.451971 6.765737 10.959613 2.750762 37 H 3.219208 6.383879 7.831077 10.051049 3.485416 38 H 3.789997 2.022841 4.123778 9.716344 1.926985 39 H 5.191651 3.547494 4.891112 11.394719 2.708172 40 H 7.568693 5.763559 5.187532 15.010755 4.704404 41 H 7.498565 5.172981 5.592728 13.845727 4.699414 42 H 6.386663 3.221632 2.148601 13.040599 3.915750 43 H 3.348696 7.281813 8.626856 7.722536 5.747008 44 H 7.239491 2.096557 2.144254 12.324661 4.891244 45 H 4.094886 8.304336 9.957581 5.620082 7.044962 46 H 2.438862 6.064688 8.217576 5.637023 4.838433 47 H 5.828487 9.780638 11.619461 3.483736 8.844219 48 H 4.828515 7.984416 10.186839 3.483564 7.229433 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890793 3.054172 0.000000 15 C 1.500150 2.876311 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839042 4.483950 17 C 3.538368 3.649128 1.392204 3.573062 4.871376 18 C 3.659973 4.400552 5.861012 4.259173 2.213808 19 C 4.437006 4.368970 2.443186 4.850233 5.816254 20 C 4.712425 4.803993 2.431738 4.633039 6.126239 21 C 4.793228 2.523263 3.432128 5.994426 5.376796 22 C 3.901955 4.473603 6.137141 4.769675 2.429287 23 C 5.049900 5.066364 2.783885 5.156001 6.497084 24 C 4.919798 5.544035 6.993833 5.289812 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157062 26 C 6.148078 6.641857 8.275829 6.581778 4.716047 27 C 5.193602 5.854996 7.017619 5.293070 4.109040 28 C 7.334701 7.787154 9.377769 7.640237 5.960082 29 C 6.551964 7.125505 8.283537 6.557401 5.490748 30 C 7.512257 8.002883 9.385546 7.633575 6.287919 31 C 8.883956 9.332380 10.683360 8.931445 7.696350 32 H 1.090422 2.802208 2.632009 2.152652 2.108921 33 H 2.846949 1.088502 3.443957 4.169191 2.625427 34 H 2.715759 1.085484 2.893259 4.193753 3.015009 35 H 2.153178 4.161131 3.517283 1.086992 2.720220 36 H 2.163798 4.222182 2.678811 1.088685 3.432336 37 H 2.157624 4.687470 3.994397 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736593 39 H 3.718163 3.897223 2.125150 3.560757 4.885664 40 H 5.153966 5.039860 3.415769 5.641045 6.465976 41 H 5.587572 5.716967 3.413997 5.323646 6.974720 42 H 4.944617 2.859107 3.758218 6.230446 5.516695 43 H 4.933420 5.329697 7.130502 5.814558 3.485213 44 H 6.436107 4.443655 4.779985 7.212141 7.011159 45 H 6.334653 6.773782 8.533723 6.910382 4.843384 46 H 4.539676 5.299223 6.185951 4.506529 3.701971 47 H 8.272092 8.666190 10.353238 8.623267 6.853545 48 H 7.011936 7.589915 8.540384 6.864739 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618826 6.743562 0.000000 19 C 1.380345 2.780317 7.973120 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182270 6.836459 4.138225 4.804123 22 C 6.631667 7.218599 1.368574 7.985619 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887890 7.715184 1.466500 9.231232 9.083483 25 C 4.525714 4.135705 7.347290 5.119573 4.766335 26 C 9.090067 9.062552 2.502876 10.450987 10.430045 27 C 8.091658 7.500122 2.474411 9.379037 8.864377 28 C 10.282292 10.051874 3.768529 11.633153 11.429287 29 C 9.407504 8.662795 3.750553 10.676328 10.014044 30 C 10.429306 9.877554 4.258803 11.740244 11.245349 31 C 11.772169 11.092169 5.685482 13.067058 12.447792 32 H 2.762474 3.830723 4.305397 3.980665 4.796934 33 H 4.117803 4.453466 3.630833 5.440120 5.704022 34 H 2.948164 4.200790 4.650983 4.234489 5.202747 35 H 4.557942 3.782481 4.044922 5.573200 4.940656 36 H 3.381496 2.936556 5.318359 4.156446 3.786631 37 H 4.560228 4.568664 4.300826 5.513723 5.517135 38 H 3.949350 2.842645 4.895407 4.994826 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637882 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353151 4.695447 7.065699 4.017390 5.210523 43 H 7.544010 8.250233 2.210283 8.889641 9.512394 44 H 5.393258 4.648685 8.085236 5.858483 5.160904 45 H 9.206327 9.448686 2.733147 10.574224 10.794309 46 H 7.338019 6.552462 2.660211 8.576782 7.901066 47 H 11.206755 11.074435 4.640932 12.568357 12.452174 48 H 9.750049 8.750489 4.615133 10.960454 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761460 8.800993 0.000000 24 C 7.896139 2.531850 9.738073 0.000000 25 C 2.087129 7.657138 5.202364 8.122349 0.000000 26 C 8.911999 3.017936 11.033317 1.399095 9.211185 27 C 8.140911 3.764919 9.692024 1.398718 8.031319 28 C 9.995228 4.397660 12.129702 2.417545 10.091957 29 C 9.311867 4.943820 10.918189 2.418290 9.023364 30 C 10.180708 5.202235 12.081989 2.792497 10.010032 31 C 11.435936 6.605466 13.346892 4.219195 11.123291 32 H 4.767365 4.221347 4.829370 5.677517 5.908336 33 H 3.238352 3.780924 6.088336 4.661760 3.880025 34 H 2.642349 4.406180 5.187509 5.937257 4.126707 35 H 6.316053 4.846362 5.701793 4.825980 6.494119 36 H 5.972499 5.788608 4.296810 6.344111 6.424785 37 H 6.863835 4.692762 5.909637 5.329529 7.510077 38 H 3.744433 5.590384 5.040449 5.599349 3.221510 39 H 4.668139 7.182940 3.363000 7.318869 4.213472 40 H 4.589900 8.502849 2.156405 9.959568 5.817649 41 H 5.635236 9.353978 2.137014 9.740754 5.274196 42 H 1.077115 6.822253 4.895859 8.238224 3.143541 43 H 7.510251 1.076282 9.768347 2.937915 8.440975 44 H 3.128000 8.504370 5.727430 8.732371 1.077059 45 H 9.000740 2.719393 11.276763 2.156605 9.518171 46 H 7.564386 4.027195 8.791887 2.139453 7.352812 47 H 10.826336 5.055562 13.115511 3.397028 10.980796 48 H 9.685476 5.882181 11.069353 3.398071 9.184559 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060072 7.492606 8.367420 33 H 5.702816 5.015423 6.812512 6.246634 7.051453 34 H 6.926092 6.455688 8.163698 7.767685 8.539634 35 H 6.178036 4.575538 7.103515 5.757197 6.927198 36 H 7.653879 6.268808 8.694727 7.498285 8.630461 37 H 6.517014 5.459078 7.590405 6.699678 7.673587 38 H 6.893160 5.304360 7.759142 6.382696 7.540149 39 H 8.694834 6.926215 9.576352 7.996860 9.269803 40 H 11.122576 10.212820 12.353132 11.537408 12.547648 41 H 11.112827 9.388613 12.037284 10.458557 11.743538 42 H 9.189106 8.637040 10.351225 9.863088 10.662378 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824016 8.501878 10.603450 9.386236 10.405825 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369696 3.318826 0.000000 34 H 9.909608 2.561365 1.772647 0.000000 35 H 8.162648 3.051402 4.245828 4.686476 0.000000 36 H 9.899638 2.502527 4.719786 4.512965 1.770743 37 H 8.970922 2.478216 4.894751 4.821676 1.768294 38 H 8.712972 4.021778 2.544818 3.482210 3.454301 39 H 10.416284 4.278367 4.487962 4.651817 3.448701 40 H 13.900902 4.516141 6.118425 4.701626 6.456252 41 H 12.881493 5.765934 6.551651 6.204201 5.486990 42 H 11.963591 4.685918 3.630383 2.540570 6.708081 43 H 6.614388 5.154722 4.596227 5.166081 5.904494 44 H 11.431818 6.842610 4.767203 5.174685 7.102912 45 H 4.570296 6.834551 5.859166 6.894188 6.664323 46 H 4.584629 5.546047 4.577490 5.998513 3.685775 47 H 2.667700 8.937589 7.673744 8.976675 8.130993 48 H 2.667345 8.015181 6.766031 8.330089 5.952887 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935263 4.792654 0.000000 39 H 3.061469 4.608890 2.381231 0.000000 40 H 4.977989 6.181919 5.966544 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206990 6.988952 4.556934 5.337576 4.233713 43 H 6.830311 5.665795 6.565468 8.234403 9.341068 44 H 7.102099 8.264603 3.738404 4.569299 6.585284 45 H 7.989393 6.769429 7.382070 9.192567 11.158765 46 H 5.410876 4.803475 4.448966 5.924430 9.460419 47 H 9.689969 8.521340 8.766934 10.624890 13.251709 48 H 7.718220 7.075962 6.508024 7.981000 11.877229 41 42 43 44 45 41 H 0.000000 42 H 6.127856 0.000000 43 H 10.392856 7.468750 0.000000 44 H 5.468516 4.156261 9.291884 0.000000 45 H 11.550454 9.158559 2.244483 10.208119 0.000000 46 H 8.378213 8.119727 4.776443 7.796001 4.282053 47 H 13.082088 11.137503 4.688974 11.499877 2.448325 48 H 10.401995 10.321741 6.323698 9.439390 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201325624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3803162390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000766 -0.000003181 -0.000002000 2 9 0.000000419 -0.000003354 -0.000000799 3 9 0.000000130 -0.000000001 -0.000000524 4 8 -0.000000227 0.000001371 0.000000622 5 7 -0.000000393 -0.000001786 0.000002775 6 7 0.000000404 0.000000132 -0.000001556 7 7 -0.000000808 -0.000000085 0.000004232 8 7 -0.000000933 -0.000001934 0.000005067 9 7 -0.000000321 0.000004822 0.000000339 10 6 -0.000000007 -0.000000213 0.000000040 11 6 0.000000457 -0.000000709 -0.000001900 12 6 -0.000000238 -0.000001741 0.000001328 13 6 0.000000062 -0.000000241 -0.000000144 14 6 0.000000577 0.000001030 -0.000003107 15 6 0.000000224 -0.000001087 -0.000001603 16 6 0.000000234 -0.000001724 -0.000000586 17 6 -0.000000133 0.000001408 0.000000160 18 6 0.000000418 -0.000000678 -0.000001057 19 6 0.000000266 -0.000001718 -0.000000691 20 6 -0.000000096 0.000001505 0.000000037 21 6 -0.000000608 -0.000002949 0.000003568 22 6 0.000000506 -0.000002458 -0.000001763 23 6 0.000000083 -0.000000068 -0.000000397 24 6 0.000000146 0.000000487 -0.000000929 25 6 -0.000001215 -0.000000780 0.000005101 26 6 0.000000312 -0.000000172 -0.000001049 27 6 -0.000000016 0.000002371 -0.000000624 28 6 0.000000123 0.000000951 -0.000000884 29 6 0.000000007 0.000003495 -0.000000192 30 6 -0.000000041 0.000002729 -0.000000212 31 6 -0.000000608 0.000003859 0.000000209 32 1 0.000000647 -0.000001829 -0.000002387 33 1 -0.000000247 -0.000001644 0.000001663 34 1 0.000000043 -0.000003172 0.000000794 35 1 0.000000425 0.000002206 -0.000002597 36 1 0.000000599 0.000001337 -0.000003185 37 1 0.000000916 0.000000715 -0.000004415 38 1 -0.000000511 0.000001434 0.000001895 39 1 -0.000000281 0.000002608 0.000000473 40 1 0.000000414 -0.000002932 -0.000001015 41 1 -0.000000234 0.000002760 0.000000238 42 1 -0.000000423 -0.000004245 0.000003157 43 1 0.000000551 -0.000003429 -0.000001752 44 1 -0.000001381 0.000000429 0.000006235 45 1 0.000000383 -0.000001620 -0.000001338 46 1 -0.000000111 0.000002878 -0.000000571 47 1 0.000000081 0.000000350 -0.000000743 48 1 -0.000000360 0.000004874 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000046 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= 1.86D-11 DEPred=-7.02D-12 R=-2.66D+00 Trust test=-2.66D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00095 0.00257 0.00349 0.00369 0.00637 Eigenvalues --- 0.00870 0.00979 0.01308 0.01478 0.01605 Eigenvalues --- 0.01806 0.01874 0.01965 0.02122 0.02127 Eigenvalues --- 0.02181 0.02189 0.02206 0.02231 0.02237 Eigenvalues --- 0.02242 0.02246 0.02257 0.02286 0.02296 Eigenvalues --- 0.02304 0.02317 0.02322 0.02335 0.02511 Eigenvalues --- 0.02546 0.02653 0.02818 0.03277 0.04077 Eigenvalues --- 0.04937 0.05031 0.05206 0.05538 0.05671 Eigenvalues --- 0.05705 0.05752 0.06002 0.06577 0.06645 Eigenvalues --- 0.07604 0.08343 0.08526 0.09342 0.12602 Eigenvalues --- 0.14782 0.15341 0.15459 0.15984 0.15997 Eigenvalues --- 0.16001 0.16003 0.16008 0.16014 0.16017 Eigenvalues --- 0.16032 0.16072 0.16103 0.16583 0.17471 Eigenvalues --- 0.18246 0.20245 0.20518 0.21917 0.22123 Eigenvalues --- 0.22556 0.22827 0.23086 0.24040 0.24120 Eigenvalues --- 0.24339 0.24737 0.24763 0.24977 0.25061 Eigenvalues --- 0.25230 0.25877 0.27110 0.27185 0.27958 Eigenvalues --- 0.28548 0.29530 0.30099 0.30735 0.32447 Eigenvalues --- 0.33306 0.33846 0.34332 0.34926 0.35013 Eigenvalues --- 0.35062 0.35099 0.35304 0.35629 0.35906 Eigenvalues --- 0.35943 0.35964 0.35990 0.36029 0.36076 Eigenvalues --- 0.36159 0.36358 0.36508 0.36582 0.37067 Eigenvalues --- 0.37570 0.41791 0.42839 0.43003 0.43322 Eigenvalues --- 0.43721 0.44851 0.45630 0.46447 0.47043 Eigenvalues --- 0.47279 0.47508 0.48120 0.48292 0.48466 Eigenvalues --- 0.48805 0.50112 0.50406 0.50926 0.52680 Eigenvalues --- 0.53499 0.53817 0.55946 0.57146 0.61912 Eigenvalues --- 0.65404 0.66558 1.28759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.56201217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.54090141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31001 D8 3.02674 -0.00000 0.00000 -0.00001 -0.00001 3.02673 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00001 -0.00001 -1.01148 D11 1.06427 -0.00000 0.00000 -0.00001 -0.00001 1.06427 D12 3.13143 -0.00000 0.00000 -0.00001 -0.00001 3.13143 D13 1.97091 -0.00000 0.00000 -0.00001 -0.00001 1.97089 D14 -2.23654 -0.00000 0.00000 -0.00001 -0.00001 -2.23655 D15 -0.16937 -0.00000 0.00000 -0.00001 -0.00001 -0.16939 D16 -0.02085 0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00001 -0.00001 -0.92516 D31 1.22960 -0.00000 0.00000 -0.00001 -0.00001 1.22959 D32 -3.00418 0.00000 0.00000 -0.00001 -0.00001 -3.00418 D33 -2.98630 -0.00000 0.00000 -0.00001 -0.00001 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00001 -0.00001 -0.83157 D35 1.21786 -0.00000 0.00000 -0.00001 -0.00001 1.21785 D36 1.16971 -0.00000 0.00000 -0.00001 -0.00001 1.16970 D37 -2.95873 -0.00000 0.00000 -0.00001 -0.00001 -2.95874 D38 -0.90931 -0.00000 0.00000 -0.00001 -0.00001 -0.90932 D39 1.28798 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79417 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10134 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93764 -0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20366 -0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06700 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04227 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84489 -0.00000 0.00000 -0.00001 -0.00001 1.84488 D64 -1.29065 -0.00000 0.00000 -0.00001 -0.00001 -1.29066 D65 -2.27489 -0.00000 0.00000 -0.00001 -0.00001 -2.27490 D66 0.87275 -0.00000 0.00000 -0.00001 -0.00001 0.87274 D67 -0.18632 -0.00000 0.00000 -0.00001 -0.00001 -0.18633 D68 2.96133 -0.00000 0.00000 -0.00001 -0.00001 2.96131 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D87 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06970 0.00000 0.00000 0.00005 0.00005 -3.06965 D90 0.07160 0.00000 0.00000 0.00005 0.00005 0.07165 D91 0.07391 0.00000 0.00000 0.00005 0.00005 0.07397 D92 -3.06797 0.00000 0.00000 0.00005 0.00005 -3.06792 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.029071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746639 -1.564545 2.599859 2 9 0 -3.557526 -0.954946 1.730064 3 9 0 -6.923273 -0.957171 -1.512513 4 8 0 -0.782775 0.322824 -1.210374 5 7 0 -2.190306 1.985957 0.815392 6 7 0 1.565140 -1.041408 0.233807 7 7 0 -1.982442 2.729211 -0.292495 8 7 0 -3.806086 3.454700 0.810788 9 7 0 8.666783 0.761376 -1.745567 10 6 0 -1.503945 -0.181644 -0.113376 11 6 0 -0.863045 -1.543067 0.272776 12 6 0 -1.380800 0.814000 1.059564 13 6 0 -2.968585 -0.394124 -0.487052 14 6 0 -0.774476 -2.470806 -0.935604 15 6 0 0.493389 -1.361058 0.887112 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407201 -0.213528 -1.795958 18 6 0 2.658291 -0.932642 1.062061 19 6 0 -5.260553 -0.968896 0.133982 20 6 0 -4.733954 -0.399619 -2.159414 21 6 0 -3.286109 2.421704 1.449366 22 6 0 2.398959 -1.179839 2.382908 23 6 0 -5.637162 -0.774507 -1.182769 24 6 0 3.955669 -0.572923 0.480654 25 6 0 -2.976463 3.597019 -0.247354 26 6 0 5.120982 -0.529135 1.253695 27 6 0 4.036747 -0.264953 -0.881328 28 6 0 6.333005 -0.185632 0.687543 29 6 0 5.244075 0.079173 -1.459167 30 6 0 6.400913 0.121018 -0.675749 31 6 0 7.650895 0.474459 -1.265740 32 1 0 -1.516427 -1.984718 1.025807 33 1 0 -0.338446 1.115723 1.144991 34 1 0 -1.705067 0.377102 1.998843 35 1 0 -0.101384 -2.047781 -1.676919 36 1 0 -1.756114 -2.607140 -1.386200 37 1 0 -0.393855 -3.444493 -0.632641 38 1 0 -1.026616 1.258985 -1.300819 39 1 0 -2.679423 0.074208 -2.539688 40 1 0 -5.971774 -1.258442 0.891822 41 1 0 -5.066938 -0.258647 -3.176650 42 1 0 -3.653579 1.968098 2.354564 43 1 0 3.073666 -1.158533 3.221179 44 1 0 -3.098441 4.356329 -1.001428 45 1 0 5.086166 -0.769695 2.306633 46 1 0 3.136900 -0.298911 -1.476844 47 1 0 7.227917 -0.155471 1.291777 48 1 0 5.297827 0.316189 -2.511833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723993 4.673602 0.000000 4 O 4.518755 4.240061 6.279760 0.000000 5 N 4.941258 3.369692 6.040043 2.975043 0.000000 6 N 2.557699 5.337413 8.666596 3.075628 4.858657 7 N 5.852345 4.488279 6.284080 2.841198 1.350203 8 N 7.008630 4.511300 5.880407 4.799391 2.183568 9 N 9.328522 12.824177 15.686222 9.474856 11.222054 10 C 3.786712 2.865914 5.650499 1.406407 2.456052 11 C 2.829640 3.119264 6.344832 2.384895 3.809208 12 C 3.543442 2.883900 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141134 6.358587 2.807123 4.993326 15 C 1.743286 4.157573 7.805652 2.977163 4.290672 16 C 5.210134 1.351995 3.580547 3.719839 3.282611 17 C 6.197002 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251649 9.921462 4.310579 5.664624 19 C 6.520866 2.334089 2.340026 4.850395 4.315309 20 C 7.351505 4.101269 2.349992 4.127277 4.583731 21 C 5.785919 3.399150 5.780872 4.212623 1.338873 22 C 1.710330 5.996373 10.105834 5.029225 5.791435 23 C 7.462262 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625948 11.066695 5.110263 6.665803 25 C 6.972077 4.996819 6.157807 4.057096 2.083985 26 C 4.692453 8.701997 12.365242 6.453822 7.744206 27 C 4.963105 8.060300 10.999981 4.866369 6.835323 28 C 6.063485 9.975034 13.459734 7.382069 8.796532 29 C 6.277296 9.418534 12.211520 6.036902 8.004965 30 C 6.748448 10.301269 13.393901 7.206380 8.916868 31 C 8.171240 11.689601 14.646393 8.435215 10.171774 32 H 2.788486 2.392174 6.060767 3.295982 4.032945 33 H 3.236956 3.872010 7.397240 2.524651 2.072517 34 H 3.184662 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974610 6.910472 2.510324 5.181336 36 H 4.820730 3.960547 5.425669 3.092408 5.111953 37 H 3.909474 4.667872 7.042318 3.831150 5.900324 38 H 5.131475 4.526946 6.302914 0.971615 2.522104 39 H 6.390490 4.478951 4.486545 2.329412 3.892375 40 H 6.938887 2.573587 2.603256 5.817675 4.983118 41 H 8.298861 5.180636 2.589067 4.749568 5.408294 42 H 5.648155 2.990553 5.848279 4.863869 2.123803 43 H 2.442527 6.799822 11.062874 6.058483 6.586731 44 H 7.925317 5.990113 6.566874 4.655656 3.121571 45 H 4.421455 8.664881 12.603478 6.928738 7.922403 46 H 4.892309 7.451844 10.081749 3.977614 6.233305 47 H 6.760439 10.823911 14.448631 8.405993 9.670346 48 H 7.097878 9.900846 12.327829 6.218324 8.362457 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589551 10.926564 13.013893 0.000000 10 C 3.206090 2.955355 4.401923 10.343938 0.000000 11 C 2.479771 4.452521 5.824828 10.010084 1.553492 12 C 3.578125 2.420345 3.594050 10.431944 1.543457 13 C 4.636084 3.281090 4.147197 11.760138 1.526418 14 C 2.980689 5.377077 6.881291 10.012013 2.539380 15 C 1.295235 4.924583 6.456224 8.845343 2.526131 16 C 5.505272 4.074050 4.245445 12.876851 2.557954 17 C 5.434105 3.598618 4.517757 12.113383 2.540567 18 C 1.375796 6.064685 7.816654 6.845031 4.389745 19 C 6.826808 4.960231 4.705501 14.159704 3.846174 20 C 6.768898 4.565718 4.953667 13.457300 3.829718 21 C 6.083201 2.197313 1.321075 12.483425 3.520751 22 C 2.309340 6.452529 7.902727 7.752306 4.739249 23 C 7.345140 5.140585 5.021285 14.397171 4.310287 24 C 2.448477 6.838349 8.750747 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076866 4.057654 26 C 3.734516 7.966565 9.785686 4.820134 6.773426 27 C 2.820505 6.748510 8.843591 4.820529 5.594279 28 C 4.865261 8.865859 10.773503 3.501909 7.877771 29 C 4.201955 7.785010 9.922313 3.501764 6.885852 30 C 5.056009 8.788071 10.840020 2.586259 7.930614 31 C 6.448481 9.941444 12.018994 1.159561 9.250380 32 H 3.318607 4.916931 5.905593 10.905013 2.132831 33 H 3.017799 2.715223 4.196073 9.464409 2.150590 34 H 3.977660 3.295388 3.911184 11.033746 2.194109 35 H 2.727813 5.317392 7.084546 9.207433 2.809682 36 H 4.013311 5.451977 6.765725 10.959599 2.750763 37 H 3.219195 6.383881 7.831071 10.051025 3.485416 38 H 3.789997 2.022841 4.123772 9.716347 1.926986 39 H 5.191646 3.547493 4.891092 11.394702 2.708173 40 H 7.568696 5.763571 5.187531 15.010757 4.704403 41 H 7.498558 5.172983 5.592705 13.845704 4.699414 42 H 6.386686 3.221632 2.148601 13.040651 3.915743 43 H 3.348696 7.281805 8.626870 7.722537 5.747007 44 H 7.239499 2.096557 2.144253 12.324687 4.891242 45 H 4.094882 8.304399 9.957671 5.620082 7.044985 46 H 2.438863 6.064641 8.217536 5.637023 4.838413 47 H 5.828484 9.780697 11.619549 3.483734 8.844239 48 H 4.828515 7.984388 10.186819 3.483564 7.229422 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054165 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839031 4.483953 17 C 3.538370 3.649126 1.392205 3.573060 4.871375 18 C 3.659973 4.400571 5.861015 4.259167 2.213808 19 C 4.437005 4.368970 2.443187 4.850220 5.816257 20 C 4.712426 4.803991 2.431738 4.633033 6.126239 21 C 4.793225 2.523263 3.432116 5.994417 5.376804 22 C 3.901956 4.473613 6.137145 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155991 6.497085 24 C 4.919797 5.544060 6.993835 5.289803 3.574038 25 C 5.581895 3.464010 3.998342 6.491606 6.157062 26 C 6.148076 6.641903 8.275840 6.581758 4.716047 27 C 5.193601 5.854999 7.017608 5.293071 4.109040 28 C 7.334698 7.787198 9.377779 7.640217 5.960081 29 C 6.551962 7.125514 8.283527 6.557398 5.490748 30 C 7.512254 8.002911 9.385546 7.633563 6.287918 31 C 8.883953 9.332409 10.683359 8.931431 7.696349 32 H 1.090422 2.802205 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893258 4.193753 3.015021 35 H 2.153178 4.161134 3.517273 1.086992 2.720221 36 H 2.163798 4.222182 2.678804 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088451 2.727188 38 H 3.217833 2.427934 2.676981 3.756101 3.736586 39 H 3.718166 3.897221 2.125150 3.560760 4.885661 40 H 5.153964 5.039861 3.415769 5.641030 6.465979 41 H 5.587574 5.716965 3.413996 5.323642 6.974719 42 H 4.944613 2.859107 3.758203 6.230434 5.516705 43 H 4.933421 5.329703 7.130505 5.814560 3.485213 44 H 6.436106 4.443655 4.779984 7.212137 7.011158 45 H 6.334650 6.773841 8.533742 6.910355 4.843382 46 H 4.539675 5.299202 6.185928 4.506543 3.701971 47 H 8.272089 8.666246 10.353253 8.623242 6.853544 48 H 7.011934 7.589911 8.540366 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743559 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410682 4.182253 6.836485 4.138216 4.804104 22 C 6.631677 7.218598 1.368574 7.985629 8.492342 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715179 1.466500 9.231236 9.083476 25 C 4.525717 4.135696 7.347303 5.119577 4.766326 26 C 9.090084 9.062555 2.502876 10.451001 10.430046 27 C 8.091652 7.500103 2.474411 9.379028 8.864357 28 C 10.282307 10.051874 3.768529 11.633165 11.429284 29 C 9.407499 8.662775 3.750552 10.676319 10.014023 30 C 10.429310 9.877544 4.258803 11.740245 11.245336 31 C 11.772173 11.092157 5.685481 13.067057 12.447777 32 H 2.762476 3.830730 4.305398 3.980668 4.796941 33 H 4.117803 4.453465 3.630855 5.440120 5.704020 34 H 2.948164 4.200788 4.651009 4.234489 5.202745 35 H 4.557929 3.782470 4.044918 5.573184 4.940642 36 H 3.381480 2.936557 5.318355 4.156427 3.786626 37 H 4.560220 4.568664 4.300815 5.513713 5.517132 38 H 3.949353 2.842647 4.895403 4.994830 4.151205 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353136 4.695426 7.065732 4.017372 5.210498 43 H 7.544021 8.250232 2.210283 8.889654 9.512395 44 H 5.393264 4.648678 8.085244 5.858490 5.160899 45 H 9.206352 9.448696 2.733146 10.574246 10.794318 46 H 7.338001 6.552433 2.660211 8.576762 7.901037 47 H 11.206776 11.074440 4.640931 12.568374 12.452176 48 H 9.750036 8.750462 4.615133 10.960436 10.063459 21 22 23 24 25 21 C 0.000000 22 C 6.794307 0.000000 23 C 4.761444 8.800999 0.000000 24 C 7.896173 2.531850 9.738071 0.000000 25 C 2.087128 7.657141 5.202362 8.122369 0.000000 26 C 8.912066 3.017938 11.033324 1.399094 9.211239 27 C 8.140913 3.764917 9.692009 1.398718 8.031305 28 C 9.995295 4.397662 12.129705 2.417545 10.092011 29 C 9.311877 4.943819 10.918173 2.418290 9.023358 30 C 10.180749 5.202235 12.081982 2.792497 10.010059 31 C 11.435979 6.605466 13.346883 4.219194 11.123320 32 H 4.767360 4.221350 4.829376 5.677516 5.908335 33 H 3.238355 3.780929 6.088336 4.661791 3.880024 34 H 2.642350 4.406200 5.187507 5.937288 4.126708 35 H 6.316045 4.846363 5.701776 4.825972 6.494113 36 H 5.972486 5.788608 4.296797 6.344103 6.424781 37 H 6.863829 4.692760 5.909630 5.329512 7.510074 38 H 3.744427 5.590372 5.040453 5.599348 3.221505 39 H 4.668121 7.182934 3.363000 7.318859 4.213458 40 H 4.589894 8.502863 2.156405 9.959574 5.817655 41 H 5.635215 9.353977 2.137014 9.740743 5.274184 42 H 1.077115 6.822281 4.895835 8.238264 3.143541 43 H 7.510270 1.076282 9.768355 2.937915 8.440975 44 H 3.128000 8.504368 5.727432 8.732386 1.077059 45 H 9.000829 2.719397 11.276778 2.156605 9.518247 46 H 7.564356 4.027192 8.791862 2.139454 7.352763 47 H 10.826422 5.055565 13.115520 3.397027 10.980869 48 H 9.685465 5.882179 11.069328 3.398071 9.184530 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492605 8.367418 33 H 5.702870 5.015431 6.812565 6.246649 7.051488 34 H 6.926143 6.455699 8.163748 7.767701 8.539668 35 H 6.178017 4.575540 7.103495 5.757194 6.927185 36 H 7.653862 6.268809 8.694708 7.498283 8.630450 37 H 6.516979 5.459080 7.590370 6.699674 7.673565 38 H 6.893176 5.304338 7.759158 6.382680 7.540150 39 H 8.694832 6.926192 9.576346 7.996836 9.269788 40 H 11.122593 10.212814 12.353147 11.537402 12.547652 41 H 11.112823 9.388589 12.037276 10.458530 11.743519 42 H 9.189179 8.637050 10.351298 9.863105 10.662425 43 H 2.908374 4.307734 4.241360 5.305491 5.281465 44 H 9.824065 8.501857 10.603500 9.386222 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369733 3.318822 0.000000 34 H 9.909643 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686479 0.000000 36 H 9.899625 2.502526 4.719790 4.512961 1.770743 37 H 8.970898 2.478217 4.894754 4.821677 1.768294 38 H 8.712974 4.021779 2.544816 3.482209 3.454302 39 H 10.416268 4.278374 4.487961 4.651815 3.448694 40 H 13.900904 4.516143 6.118426 4.701626 6.456234 41 H 12.881471 5.765942 6.551649 6.204198 5.486977 42 H 11.963641 4.685911 3.630388 2.540572 6.708072 43 H 6.614388 5.154725 4.596227 5.166098 5.904496 44 H 11.431842 6.842611 4.767202 5.174685 7.102905 45 H 4.570296 6.834547 5.859235 6.894253 6.664298 46 H 4.584629 5.546049 4.577471 5.998503 3.685792 47 H 2.667699 8.937586 7.673808 8.976736 8.130969 48 H 2.667345 8.015181 6.766032 8.330092 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935273 4.792656 0.000000 39 H 3.061480 4.608894 2.381232 0.000000 40 H 4.977967 6.181907 5.966548 4.938703 0.000000 41 H 4.436517 6.201556 4.705969 2.493338 4.286115 42 H 6.206971 6.988943 4.556928 5.337555 4.233698 43 H 6.830313 5.665796 6.565452 8.234396 9.341085 44 H 7.102097 8.264600 3.738400 4.569287 6.585294 45 H 7.989368 6.769380 7.382097 9.192572 11.158790 46 H 5.410889 4.803499 4.448920 5.924396 9.460402 47 H 9.689946 8.521295 8.766958 10.624890 13.251730 48 H 7.718224 7.075969 6.507995 7.980968 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392855 7.468780 0.000000 44 H 5.468508 4.156261 9.291879 0.000000 45 H 11.550458 9.158655 2.244492 10.208192 0.000000 46 H 8.378181 8.119705 4.776438 7.795944 4.282052 47 H 13.082085 11.137595 4.688979 11.499948 2.448326 48 H 10.401959 10.321739 6.323696 9.439352 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199199600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801036257 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000578 -0.000003352 -0.000002109 2 9 0.000000354 -0.000003321 -0.000000888 3 9 0.000000144 0.000000004 -0.000000499 4 8 -0.000000200 0.000001361 0.000000630 5 7 -0.000000573 -0.000001693 0.000003001 6 7 0.000000271 0.000000168 -0.000001391 7 7 -0.000000990 -0.000000402 0.000003745 8 7 -0.000001067 -0.000002498 0.000004920 9 7 -0.000000412 0.000004850 0.000000346 10 6 0.000000094 -0.000000342 -0.000000038 11 6 0.000000391 -0.000000479 -0.000001782 12 6 -0.000000169 -0.000001740 0.000001390 13 6 -0.000000048 -0.000000207 -0.000000166 14 6 0.000000646 0.000000918 -0.000003147 15 6 0.000000565 -0.000001007 -0.000001681 16 6 0.000000192 -0.000001791 -0.000000427 17 6 -0.000000099 0.000001392 0.000000188 18 6 0.000000180 -0.000000719 -0.000001481 19 6 0.000000404 -0.000001693 -0.000000603 20 6 -0.000000131 0.000001481 0.000000025 21 6 -0.000000467 -0.000002862 0.000003919 22 6 0.000000539 -0.000002458 -0.000001519 23 6 0.000000013 -0.000000042 -0.000000553 24 6 0.000000300 0.000000532 -0.000001001 25 6 -0.000000915 -0.000000147 0.000005363 26 6 0.000000255 -0.000000197 -0.000000997 27 6 -0.000000022 0.000002344 -0.000000720 28 6 0.000000033 0.000000898 -0.000000562 29 6 -0.000000243 0.000003411 -0.000000187 30 6 -0.000000094 0.000002799 -0.000000433 31 6 -0.000000288 0.000003866 0.000000148 32 1 0.000000642 -0.000001808 -0.000002366 33 1 -0.000000259 -0.000001622 0.000001674 34 1 0.000000035 -0.000003209 0.000000749 35 1 0.000000416 0.000002207 -0.000002588 36 1 0.000000628 0.000001343 -0.000003164 37 1 0.000000906 0.000000742 -0.000004431 38 1 -0.000000536 0.000001415 0.000001904 39 1 -0.000000266 0.000002606 0.000000487 40 1 0.000000395 -0.000002928 -0.000001011 41 1 -0.000000249 0.000002759 0.000000238 42 1 -0.000000371 -0.000004166 0.000003018 43 1 0.000000634 -0.000003377 -0.000001668 44 1 -0.000001372 0.000000435 0.000006173 45 1 0.000000401 -0.000001580 -0.000001367 46 1 -0.000000057 0.000002853 -0.000000517 47 1 0.000000160 0.000000390 -0.000000704 48 1 -0.000000349 0.000004867 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000049 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 9.09D-13 DEPred=-1.03D-11 R=-8.84D-02 Trust test=-8.84D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00106 0.00252 0.00352 0.00365 0.00639 Eigenvalues --- 0.00872 0.00983 0.01316 0.01472 0.01605 Eigenvalues --- 0.01791 0.01875 0.01970 0.02122 0.02127 Eigenvalues --- 0.02181 0.02190 0.02207 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02295 Eigenvalues --- 0.02305 0.02317 0.02321 0.02335 0.02512 Eigenvalues --- 0.02546 0.02658 0.02855 0.03295 0.04075 Eigenvalues --- 0.04937 0.05038 0.05202 0.05533 0.05668 Eigenvalues --- 0.05683 0.05749 0.06001 0.06578 0.06643 Eigenvalues --- 0.07606 0.08340 0.08453 0.09348 0.12579 Eigenvalues --- 0.14756 0.15351 0.15490 0.15983 0.15996 Eigenvalues --- 0.16001 0.16004 0.16008 0.16013 0.16017 Eigenvalues --- 0.16030 0.16070 0.16103 0.16551 0.17472 Eigenvalues --- 0.18245 0.20258 0.20489 0.21953 0.22150 Eigenvalues --- 0.22561 0.22852 0.23077 0.24037 0.24094 Eigenvalues --- 0.24336 0.24760 0.24797 0.24974 0.25062 Eigenvalues --- 0.25234 0.25862 0.27023 0.27184 0.27969 Eigenvalues --- 0.28562 0.29532 0.30101 0.30763 0.32450 Eigenvalues --- 0.33329 0.33840 0.34330 0.34937 0.35015 Eigenvalues --- 0.35061 0.35132 0.35295 0.35629 0.35914 Eigenvalues --- 0.35944 0.35962 0.35990 0.36027 0.36074 Eigenvalues --- 0.36158 0.36369 0.36509 0.36584 0.37097 Eigenvalues --- 0.37614 0.41790 0.42833 0.43032 0.43342 Eigenvalues --- 0.43744 0.44842 0.45653 0.46451 0.47038 Eigenvalues --- 0.47242 0.47516 0.48054 0.48296 0.48457 Eigenvalues --- 0.48808 0.50002 0.50449 0.50902 0.52732 Eigenvalues --- 0.53508 0.53802 0.55936 0.57142 0.61910 Eigenvalues --- 0.65384 0.66454 1.28779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.33652866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.05791655D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 -0.00000 1.86453 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 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D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.195369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564563 2.599839 2 9 0 -3.557521 -0.954958 1.730060 3 9 0 -6.923282 -0.957156 -1.512502 4 8 0 -0.782782 0.322833 -1.210382 5 7 0 -2.190303 1.985950 0.815406 6 7 0 1.565140 -1.041408 0.233792 7 7 0 -1.982450 2.729211 -0.292478 8 7 0 -3.806078 3.454697 0.810831 9 7 0 8.666797 0.761364 -1.745550 10 6 0 -1.503947 -0.181643 -0.113384 11 6 0 -0.863045 -1.543069 0.272754 12 6 0 -1.380796 0.813991 1.059563 13 6 0 -2.968589 -0.394120 -0.487055 14 6 0 -0.774476 -2.470797 -0.935635 15 6 0 0.493388 -1.361065 0.887092 16 6 0 -3.929601 -0.772989 0.443073 17 6 0 -3.407211 -0.213514 -1.795957 18 6 0 2.658289 -0.932644 1.062051 19 6 0 -5.260554 -0.968895 0.133985 20 6 0 -4.733966 -0.399601 -2.159409 21 6 0 -3.286097 2.421696 1.449396 22 6 0 2.398952 -1.179850 2.382895 23 6 0 -5.637170 -0.774496 -1.182762 24 6 0 3.955669 -0.572923 0.480649 25 6 0 -2.976466 3.597024 -0.247318 26 6 0 5.120961 -0.529038 1.253718 27 6 0 4.036772 -0.265050 -0.881352 28 6 0 6.332988 -0.185539 0.687571 29 6 0 5.244104 0.079072 -1.459186 30 6 0 6.400921 0.121012 -0.675742 31 6 0 7.650907 0.474449 -1.265728 32 1 0 -1.516427 -1.984728 1.025781 33 1 0 -0.338441 1.115713 1.144987 34 1 0 -1.705057 0.377084 1.998840 35 1 0 -0.101384 -2.047764 -1.676946 36 1 0 -1.756113 -2.607125 -1.386233 37 1 0 -0.393856 -3.444487 -0.632681 38 1 0 -1.026625 1.258994 -1.300818 39 1 0 -2.679436 0.074227 -2.539688 40 1 0 -5.971772 -1.258446 0.891826 41 1 0 -5.066954 -0.258621 -3.176642 42 1 0 -3.653559 1.968084 2.354595 43 1 0 3.073657 -1.158553 3.221168 44 1 0 -3.098449 4.356340 -1.001385 45 1 0 5.086126 -0.769514 2.306674 46 1 0 3.136942 -0.299079 -1.476889 47 1 0 7.227883 -0.155302 1.291827 48 1 0 5.297875 0.316012 -2.511869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518756 4.240062 6.279760 0.000000 5 N 4.941248 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666600 3.075635 4.858655 7 N 5.852340 4.488275 6.284073 2.841198 1.350203 8 N 7.008616 4.511299 5.880415 4.799395 2.183568 9 N 9.328523 12.824180 15.686242 9.474876 11.222065 10 C 3.786708 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411426 2.822564 14 C 3.954062 4.141140 6.358593 2.807121 4.993327 15 C 1.743286 4.157570 7.805652 2.977167 4.290670 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251642 9.921462 4.310585 5.664615 19 C 6.520855 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127277 4.583732 21 C 5.785904 3.399152 5.780882 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029227 5.791422 23 C 7.462253 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066701 5.110273 6.665799 25 C 6.972069 4.996818 6.157809 4.057101 2.083985 26 C 4.692451 8.701975 12.365236 6.453810 7.744151 27 C 4.963108 8.060319 11.000007 4.866412 6.835383 28 C 6.063484 9.975016 13.459733 7.382063 8.796487 29 C 6.277298 9.418552 12.211548 6.036943 8.005022 30 C 6.748449 10.301270 13.393916 7.206397 8.916874 31 C 8.171241 11.689603 14.646412 8.435234 10.171783 32 H 2.788483 2.392175 6.060765 3.295982 4.032945 33 H 3.236952 3.872011 7.397240 2.524651 2.072518 34 H 3.184647 2.297434 6.429587 3.339557 2.055341 35 H 4.386741 4.974615 6.910482 2.510322 5.181337 36 H 4.820730 3.960556 5.425677 3.092403 5.111954 37 H 3.909477 4.667877 7.042322 3.831149 5.900324 38 H 5.131476 4.526946 6.302912 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329411 3.892377 40 H 6.938875 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180636 2.589067 4.749568 5.408296 42 H 5.648135 2.990559 5.848295 4.863874 2.123803 43 H 2.442527 6.799808 11.062865 6.058487 6.586719 44 H 7.925311 5.990110 6.566873 4.655660 3.121571 45 H 4.421453 8.664843 12.603460 6.928708 7.922303 46 H 4.892314 7.451881 10.081787 3.977692 6.233419 47 H 6.760437 10.823883 14.448622 8.405975 9.670272 48 H 7.097881 9.900877 12.327870 6.218385 8.362551 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589553 10.926588 13.013906 0.000000 10 C 3.206092 2.955353 4.401926 10.343949 0.000000 11 C 2.479772 4.452520 5.824829 10.010088 1.553492 12 C 3.578120 2.420345 3.594050 10.431949 1.543457 13 C 4.636087 3.281086 4.147202 11.760152 1.526418 14 C 2.980690 5.377075 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456221 8.845345 2.526131 16 C 5.505273 4.074044 4.245449 12.876861 2.557954 17 C 5.434111 3.598614 4.517767 12.113406 2.540567 18 C 1.375797 6.064683 7.816643 6.845032 4.389744 19 C 6.826809 4.960224 4.705506 14.159717 3.846174 20 C 6.768904 4.565713 4.953677 13.457324 3.829718 21 C 6.083197 2.197313 1.321075 12.483431 3.520755 22 C 2.309340 6.452524 7.902709 7.752306 4.739245 23 C 7.345144 5.140578 5.021293 14.397190 4.310287 24 C 2.448478 6.838354 8.750741 5.378756 5.505760 25 C 6.509432 1.320305 1.352107 12.076889 4.057656 26 C 3.734519 7.966515 9.785619 4.820135 6.773408 27 C 2.820504 6.748586 8.843659 4.820529 5.594310 28 C 4.865264 8.865820 10.773448 3.501910 7.877759 29 C 4.201955 7.785084 9.922380 3.501764 6.885881 30 C 5.056011 8.788089 10.840027 2.586259 7.930623 31 C 6.448484 9.941466 12.019006 1.159561 9.250390 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017792 2.715225 4.196072 9.464412 2.150590 34 H 3.977651 3.295389 3.911184 11.033744 2.194109 35 H 2.727814 5.317392 7.084552 9.207438 2.809683 36 H 4.013312 5.451973 6.765733 10.959603 2.750763 37 H 3.219197 6.383879 7.831075 10.051025 3.485416 38 H 3.790003 2.022842 4.123777 9.716371 1.926986 39 H 5.191653 3.547490 4.891102 11.394728 2.708172 40 H 7.568696 5.763564 5.187534 15.010767 4.704404 41 H 7.498565 5.172978 5.592717 13.845733 4.699414 42 H 6.386679 3.221632 2.148601 13.040650 3.915748 43 H 3.348696 7.281802 8.626851 7.722537 5.747004 44 H 7.239504 2.096557 2.144254 12.324718 4.891244 45 H 4.094888 8.304302 9.957550 5.620081 7.044951 46 H 2.438861 6.064779 8.217666 5.637022 4.838470 47 H 5.828488 9.780627 11.619456 3.483735 8.844216 48 H 4.828514 7.984508 10.186935 3.483565 7.229466 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538369 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400562 5.861015 4.259171 2.213808 19 C 4.437005 4.368970 2.443187 4.850227 5.816255 20 C 4.712426 4.803992 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432124 5.994423 5.376799 22 C 3.901955 4.473600 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155997 6.497084 24 C 4.919798 5.544054 6.993839 5.289807 3.574039 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148080 6.641857 8.275827 6.581783 4.716048 27 C 5.193602 5.855042 7.017636 5.293049 4.109040 28 C 7.334702 7.787162 9.377771 7.640238 5.960083 29 C 6.551964 7.125553 8.283555 6.557381 5.490749 30 C 7.512258 8.002913 9.385557 7.633566 6.287920 31 C 8.883957 9.332413 10.683373 8.931434 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893258 4.193752 3.015014 35 H 2.153178 4.161132 3.517279 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427934 2.676980 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560760 4.885663 40 H 5.153965 5.039861 3.415769 5.641038 6.465977 41 H 5.587574 5.716965 3.413997 5.323646 6.974720 42 H 4.944616 2.859107 3.758213 6.230442 5.516699 43 H 4.933419 5.329692 7.130499 5.814561 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011160 45 H 6.334656 6.773762 8.533715 6.910397 4.843386 46 H 4.539676 5.299289 6.185977 4.506495 3.701972 47 H 8.272093 8.666188 10.353236 8.623273 6.853546 48 H 7.011936 7.589977 8.540409 6.864711 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743563 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182263 6.836472 4.138224 4.804115 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715187 1.466500 9.231238 9.083485 25 C 4.525718 4.135702 7.347298 5.119577 4.766332 26 C 9.090068 9.062549 2.502876 10.450987 10.430042 27 C 8.091675 7.500136 2.474412 9.379050 8.864388 28 C 10.282295 10.051873 3.768529 11.633156 11.429286 29 C 9.407522 8.662810 3.750553 10.676342 10.014056 30 C 10.429317 9.877562 4.258804 11.740254 11.245354 31 C 11.772182 11.092178 5.685482 13.067068 12.447799 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117804 4.453465 3.630845 5.440121 5.704020 34 H 2.948165 4.200788 4.650994 4.234490 5.202746 35 H 4.557936 3.782477 4.044921 5.573192 4.940650 36 H 3.381488 2.936558 5.318357 4.156437 3.786630 37 H 4.560224 4.568666 4.300821 5.513718 5.517135 38 H 3.949352 2.842645 4.895407 4.994828 4.151204 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695439 7.065714 4.017386 5.210513 43 H 7.544011 8.250230 2.210283 8.889643 9.512391 44 H 5.393263 4.648682 8.085242 5.858488 5.160902 45 H 9.206321 9.448676 2.733147 10.574220 10.794301 46 H 7.338043 6.552485 2.660212 8.576801 7.901083 47 H 11.206755 11.074430 4.640932 12.568357 12.452169 48 H 9.750072 8.750511 4.615134 10.960473 10.063506 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761455 8.800993 0.000000 24 C 7.896163 2.531850 9.738076 0.000000 25 C 2.087129 7.657131 5.202364 8.122370 0.000000 26 C 8.912000 3.017935 11.033316 1.399095 9.211179 27 C 8.140970 3.764920 9.692035 1.398718 8.031383 28 C 9.995241 4.397660 12.129703 2.417545 10.091963 29 C 9.311932 4.943821 10.918201 2.418290 9.023435 30 C 10.180750 5.202236 12.081996 2.792498 10.010074 31 C 11.435984 6.605466 13.346900 4.219195 11.123340 32 H 4.767363 4.221348 4.829374 5.677516 5.908337 33 H 3.238353 3.780918 6.088336 4.661783 3.880025 34 H 2.642350 4.406181 5.187509 5.937276 4.126708 35 H 6.316050 4.846366 5.701786 4.825977 6.494118 36 H 5.972494 5.788610 4.296805 6.344107 6.424785 37 H 6.863833 4.692766 5.909635 5.329517 7.510077 38 H 3.744432 5.590374 5.040451 5.599357 3.221510 39 H 4.668131 7.182935 3.363000 7.318871 4.213465 40 H 4.589900 8.502852 2.156405 9.959574 5.817654 41 H 5.635227 9.353976 2.137014 9.740754 5.274191 42 H 1.077115 6.822256 4.895851 8.238249 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440965 44 H 3.128000 8.504361 5.727432 8.732391 1.077059 45 H 9.000714 2.719391 11.276758 2.156605 9.518136 46 H 7.564469 4.027197 8.791903 2.139454 7.352905 47 H 10.826334 5.055561 13.115509 3.397028 10.980785 48 H 9.685561 5.882182 11.069369 3.398071 9.184658 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702815 5.015481 6.812521 6.246692 7.051488 34 H 6.926095 6.455730 8.163708 7.767729 8.539663 35 H 6.178042 4.575519 7.103517 5.757178 6.927190 36 H 7.653884 6.268791 8.694728 7.498268 8.630454 37 H 6.517020 5.459041 7.590404 6.699640 7.673567 38 H 6.893151 5.304399 7.759141 6.382738 7.540169 39 H 8.694829 6.926228 9.576349 7.996875 9.269809 40 H 11.122578 10.212833 12.353136 11.537422 12.547658 41 H 11.112822 9.388622 12.037282 10.458567 11.743541 42 H 9.189111 8.637096 10.351240 9.863149 10.662419 43 H 2.908367 4.307738 4.241356 5.305494 5.281465 44 H 9.824007 8.501943 10.603454 9.386309 10.405868 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369734 3.318824 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245832 4.686477 0.000000 36 H 9.899629 2.502526 4.719788 4.512963 1.770743 37 H 8.970899 2.478217 4.894752 4.821676 1.768294 38 H 8.712996 4.021778 2.544817 3.482210 3.454301 39 H 10.416292 4.278371 4.487960 4.651815 3.448699 40 H 13.900912 4.516142 6.118427 4.701627 6.456243 41 H 12.881497 5.765938 6.551649 6.204199 5.486985 42 H 11.963638 4.685915 3.630385 2.540571 6.708078 43 H 6.614389 5.154722 4.596219 5.166080 5.904498 44 H 11.431869 6.842611 4.767202 5.174685 7.102910 45 H 4.570295 6.834554 5.859140 6.894173 6.664338 46 H 4.584629 5.546044 4.577571 5.998570 3.685739 47 H 2.667699 8.937590 7.673741 8.976676 8.131000 48 H 2.667345 8.015178 6.766105 8.330143 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608894 2.381230 0.000000 40 H 4.977978 6.181913 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705968 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337567 4.233710 43 H 6.830314 5.665800 6.565455 8.234397 9.341071 44 H 7.102100 8.264603 3.738404 4.569293 6.585290 45 H 7.989406 6.769453 7.382044 9.192556 11.158762 46 H 5.410849 4.803417 4.449031 5.924454 9.460437 47 H 9.689975 8.521348 8.766923 10.624884 13.251710 48 H 7.718195 7.075910 6.508084 7.981023 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392853 7.468752 0.000000 44 H 5.468512 4.156261 9.291872 0.000000 45 H 11.550446 9.158539 2.244478 10.208080 0.000000 46 H 8.378228 8.119803 4.776446 7.796097 4.282053 47 H 13.082083 11.137505 4.688972 11.499864 2.448324 48 H 10.402010 10.321821 6.323701 9.439496 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195186500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797023260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2702 46. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000641 -0.000003222 -0.000002000 2 9 0.000000437 -0.000003343 -0.000000843 3 9 0.000000124 0.000000003 -0.000000515 4 8 -0.000000147 0.000001357 0.000000608 5 7 -0.000000551 -0.000001906 0.000002779 6 7 0.000000346 0.000000068 -0.000001417 7 7 -0.000000524 0.000000073 0.000004202 8 7 -0.000000809 -0.000001879 0.000005193 9 7 -0.000000382 0.000004801 0.000000339 10 6 0.000000034 -0.000000228 0.000000061 11 6 0.000000461 -0.000000701 -0.000001833 12 6 -0.000000183 -0.000001802 0.000001331 13 6 0.000000058 -0.000000214 -0.000000096 14 6 0.000000581 0.000001021 -0.000003093 15 6 0.000000397 -0.000000994 -0.000001709 16 6 0.000000181 -0.000001759 -0.000000521 17 6 -0.000000158 0.000001396 0.000000081 18 6 0.000000291 -0.000000628 -0.000001379 19 6 0.000000299 -0.000001700 -0.000000678 20 6 -0.000000116 0.000001495 0.000000021 21 6 -0.000000667 -0.000002855 0.000003596 22 6 0.000000592 -0.000002476 -0.000001691 23 6 0.000000089 -0.000000064 -0.000000410 24 6 0.000000168 0.000000499 -0.000000960 25 6 -0.000001482 -0.000000939 0.000005043 26 6 0.000000236 -0.000000220 -0.000000991 27 6 -0.000000038 0.000002382 -0.000000600 28 6 0.000000148 0.000000890 -0.000000622 29 6 -0.000000280 0.000003471 -0.000000299 30 6 -0.000000155 0.000002703 -0.000000238 31 6 -0.000000248 0.000003980 0.000000105 32 1 0.000000610 -0.000001810 -0.000002401 33 1 -0.000000266 -0.000001625 0.000001674 34 1 0.000000029 -0.000003147 0.000000770 35 1 0.000000423 0.000002195 -0.000002607 36 1 0.000000618 0.000001332 -0.000003183 37 1 0.000000908 0.000000733 -0.000004425 38 1 -0.000000552 0.000001409 0.000001917 39 1 -0.000000292 0.000002605 0.000000474 40 1 0.000000412 -0.000002927 -0.000001012 41 1 -0.000000229 0.000002761 0.000000225 42 1 -0.000000392 -0.000004221 0.000003090 43 1 0.000000620 -0.000003434 -0.000001680 44 1 -0.000001356 0.000000402 0.000006241 45 1 0.000000392 -0.000001615 -0.000001343 46 1 -0.000000047 0.000002888 -0.000000546 47 1 0.000000127 0.000000350 -0.000000716 48 1 -0.000000348 0.000004896 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000045 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= 7.28D-12 DEPred=-2.20D-11 R=-3.31D-01 Trust test=-3.31D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00103 0.00266 0.00341 0.00376 0.00631 Eigenvalues --- 0.00871 0.00985 0.01322 0.01483 0.01604 Eigenvalues --- 0.01802 0.01875 0.01966 0.02122 0.02128 Eigenvalues --- 0.02181 0.02190 0.02206 0.02231 0.02236 Eigenvalues --- 0.02243 0.02246 0.02257 0.02286 0.02296 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02513 Eigenvalues --- 0.02548 0.02655 0.02911 0.03281 0.04077 Eigenvalues --- 0.04944 0.05039 0.05198 0.05540 0.05672 Eigenvalues --- 0.05719 0.05755 0.06006 0.06601 0.06651 Eigenvalues --- 0.07612 0.08342 0.08501 0.09324 0.12574 Eigenvalues --- 0.14766 0.15290 0.15481 0.15986 0.15995 Eigenvalues --- 0.16001 0.16004 0.16008 0.16014 0.16017 Eigenvalues --- 0.16031 0.16072 0.16104 0.16583 0.17472 Eigenvalues --- 0.18215 0.20219 0.20500 0.21930 0.22138 Eigenvalues --- 0.22582 0.22819 0.23097 0.24038 0.24124 Eigenvalues --- 0.24328 0.24756 0.24774 0.24971 0.25060 Eigenvalues --- 0.25238 0.25871 0.27083 0.27153 0.27939 Eigenvalues --- 0.28545 0.29533 0.30083 0.30700 0.32468 Eigenvalues --- 0.33276 0.33863 0.34301 0.34922 0.35013 Eigenvalues --- 0.35057 0.35099 0.35302 0.35614 0.35908 Eigenvalues --- 0.35943 0.35957 0.35984 0.36025 0.36073 Eigenvalues --- 0.36155 0.36364 0.36515 0.36584 0.37105 Eigenvalues --- 0.37365 0.41776 0.42811 0.43034 0.43327 Eigenvalues --- 0.43751 0.44808 0.45584 0.46470 0.47038 Eigenvalues --- 0.47258 0.47500 0.48080 0.48299 0.48453 Eigenvalues --- 0.48799 0.50035 0.50416 0.50818 0.52678 Eigenvalues --- 0.53491 0.53795 0.55942 0.57141 0.61933 Eigenvalues --- 0.65367 0.66430 1.28775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.43430558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53400 0.46600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.514738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564560 2.599847 2 9 0 -3.557522 -0.954949 1.730063 3 9 0 -6.923280 -0.957161 -1.512503 4 8 0 -0.782779 0.322825 -1.210381 5 7 0 -2.190301 1.985953 0.815396 6 7 0 1.565139 -1.041409 0.233798 7 7 0 -1.982446 2.729208 -0.292491 8 7 0 -3.806075 3.454702 0.810812 9 7 0 8.666789 0.761378 -1.745554 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543070 0.272763 12 6 0 -1.380795 0.813995 1.059560 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470804 -0.935621 15 6 0 0.493388 -1.361064 0.887101 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407207 -0.213523 -1.795958 18 6 0 2.658289 -0.932645 1.062055 19 6 0 -5.260554 -0.968892 0.133987 20 6 0 -4.733962 -0.399612 -2.159410 21 6 0 -3.286095 2.421704 1.449383 22 6 0 2.398954 -1.179850 2.382900 23 6 0 -5.637168 -0.774500 -1.182763 24 6 0 3.955668 -0.572923 0.480652 25 6 0 -2.976462 3.597021 -0.247338 26 6 0 5.120970 -0.529086 1.253708 27 6 0 4.036759 -0.265001 -0.881340 28 6 0 6.332995 -0.185582 0.687560 29 6 0 5.244089 0.079126 -1.459175 30 6 0 6.400915 0.121019 -0.675743 31 6 0 7.650900 0.474460 -1.265730 32 1 0 -1.516428 -1.984724 1.025792 33 1 0 -0.338441 1.115716 1.144985 34 1 0 -1.705059 0.377093 1.998839 35 1 0 -0.101384 -2.047776 -1.676934 36 1 0 -1.756114 -2.607134 -1.386218 37 1 0 -0.393858 -3.444493 -0.632662 38 1 0 -1.026622 1.258986 -1.300824 39 1 0 -2.679432 0.074213 -2.539690 40 1 0 -5.971773 -1.258439 0.891828 41 1 0 -5.066949 -0.258637 -3.176644 42 1 0 -3.653558 1.968097 2.354584 43 1 0 3.073661 -1.158549 3.221172 44 1 0 -3.098444 4.356333 -1.001409 45 1 0 5.086144 -0.769604 2.306655 46 1 0 3.136921 -0.298995 -1.476866 47 1 0 7.227897 -0.155382 1.291806 48 1 0 5.297851 0.316104 -2.511849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075632 4.858653 7 N 5.852346 4.488274 6.284074 2.841198 1.350203 8 N 7.008624 4.511300 5.880416 4.799395 2.183568 9 N 9.328522 12.824175 15.686233 9.474865 11.222052 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445130 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141139 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977166 4.290670 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310583 5.664617 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785912 3.399152 5.780883 4.212627 1.338873 22 C 1.710330 5.996365 10.105830 5.029228 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066698 5.110268 6.665796 25 C 6.972075 4.996817 6.157807 4.057100 2.083985 26 C 4.692452 8.701983 12.365238 6.453816 7.744173 27 C 4.963107 8.060308 10.999995 4.866390 6.835348 28 C 6.063484 9.975022 13.459733 7.382066 8.796504 29 C 6.277297 9.418541 12.211536 6.036922 8.004988 30 C 6.748448 10.301267 13.393910 7.206388 8.916865 31 C 8.171240 11.689599 14.646404 8.435224 10.171772 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184655 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974615 6.910481 2.510323 5.181337 36 H 4.820729 3.960555 5.425676 3.092404 5.111954 37 H 3.909474 4.667876 7.042321 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648143 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058487 6.586725 44 H 7.925317 5.990109 6.566872 4.655659 3.121571 45 H 4.421453 8.664859 12.603467 6.928723 7.922348 46 H 4.892311 7.451861 10.081770 3.977653 6.233358 47 H 6.760438 10.823893 14.448627 8.405984 9.670302 48 H 7.097880 9.900860 12.327852 6.218354 8.362498 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926570 13.013890 0.000000 10 C 3.206090 2.955353 4.401926 10.343941 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431940 1.543457 13 C 4.636085 3.281086 4.147203 11.760144 1.526418 14 C 2.980690 5.377075 6.881297 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505271 4.074044 4.245449 12.876855 2.557954 17 C 5.434108 3.598615 4.517768 12.113395 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389744 19 C 6.826808 4.960224 4.705506 14.159710 3.846174 20 C 6.768901 4.565714 4.953679 13.457314 3.829718 21 C 6.083196 2.197313 1.321075 12.483418 3.520755 22 C 2.309340 6.452528 7.902716 7.752306 4.739248 23 C 7.345142 5.140579 5.021294 14.397181 4.310287 24 C 2.448478 6.838349 8.750739 5.378755 5.505757 25 C 6.509429 1.320305 1.352107 12.076871 4.057656 26 C 3.734518 7.966538 9.785645 4.820135 6.773416 27 C 2.820505 6.748545 8.843620 4.820529 5.594293 28 C 4.865263 8.865836 10.773467 3.501910 7.877764 29 C 4.201955 7.785043 9.922340 3.501764 6.885865 30 C 5.056010 8.788076 10.840016 2.586259 7.930617 31 C 6.448483 9.941450 12.018991 1.159561 9.250383 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017792 2.715225 4.196071 9.464403 2.150590 34 H 3.977652 3.295389 3.911183 11.033738 2.194109 35 H 2.727814 5.317392 7.084552 9.207437 2.809683 36 H 4.013312 5.451974 6.765733 10.959603 2.750763 37 H 3.219198 6.383879 7.831075 10.051030 3.485416 38 H 3.790001 2.022842 4.123777 9.716358 1.926985 39 H 5.191650 3.547491 4.891104 11.394717 2.708173 40 H 7.568696 5.763564 5.187534 15.010761 4.704404 41 H 7.498563 5.172980 5.592719 13.845721 4.699414 42 H 6.386679 3.221632 2.148601 13.040638 3.915748 43 H 3.348696 7.281806 8.626859 7.722536 5.747006 44 H 7.239500 2.096557 2.144254 12.324697 4.891243 45 H 4.094885 8.304348 9.957603 5.620082 7.044967 46 H 2.438862 6.064707 8.217597 5.637022 4.838440 47 H 5.828486 9.780659 11.619493 3.483735 8.844226 48 H 4.828515 7.984444 10.186871 3.483564 7.229442 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400563 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544052 6.993836 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148078 6.641875 8.275833 6.581772 4.716047 27 C 5.193602 5.855016 7.017622 5.293062 4.109040 28 C 7.334700 7.787175 9.377774 7.640229 5.960082 29 C 6.551964 7.125528 8.283541 6.557392 5.490748 30 C 7.512256 8.002907 9.385551 7.633566 6.287919 31 C 8.883955 9.332405 10.683365 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758214 6.230442 5.516700 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334653 6.773797 8.533727 6.910377 4.843383 46 H 4.539676 5.299242 6.185953 4.506521 3.701972 47 H 8.272091 8.666211 10.353244 8.623259 6.853544 48 H 7.011936 7.589939 8.540388 6.864730 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182264 6.836474 4.138224 4.804116 22 C 6.631672 7.218598 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083482 25 C 4.525716 4.135701 7.347299 5.119575 4.766330 26 C 9.090074 9.062552 2.502876 10.450992 10.430044 27 C 8.091663 7.500121 2.474412 9.379039 8.864374 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407510 8.662794 3.750553 10.676331 10.014041 30 C 10.429313 9.877554 4.258803 11.740249 11.245347 31 C 11.772176 11.092168 5.685481 13.067062 12.447790 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650998 4.234488 5.202745 35 H 4.557935 3.782475 4.044919 5.573191 4.940649 36 H 3.381487 2.936557 5.318356 4.156436 3.786629 37 H 4.560223 4.568665 4.300819 5.513717 5.517134 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353148 4.695440 7.065717 4.017386 5.210514 43 H 7.544015 8.250232 2.210283 8.889647 9.512393 44 H 5.393261 4.648681 8.085243 5.858487 5.160901 45 H 9.206334 9.448686 2.733146 10.574231 10.794309 46 H 7.338022 6.552460 2.660211 8.576782 7.901062 47 H 11.206763 11.074435 4.640932 12.568364 12.452173 48 H 9.750054 8.750488 4.615133 10.960455 10.063485 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761455 8.800995 0.000000 24 C 7.896161 2.531850 9.738074 0.000000 25 C 2.087129 7.657137 5.202363 8.122366 0.000000 26 C 8.912025 3.017936 11.033320 1.399094 9.211205 27 C 8.140936 3.764919 9.692023 1.398718 8.031341 28 C 9.995259 4.397661 12.129704 2.417545 10.091982 29 C 9.311897 4.943820 10.918188 2.418290 9.023392 30 C 10.180741 5.202235 12.081990 2.792497 10.010061 31 C 11.435972 6.605466 13.346892 4.219194 11.123324 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661782 3.880025 34 H 2.642349 4.406189 5.187508 5.937277 4.126707 35 H 6.316050 4.846363 5.701784 4.825975 6.494117 36 H 5.972494 5.788609 4.296803 6.344106 6.424783 37 H 6.863833 4.692763 5.909634 5.329517 7.510076 38 H 3.744432 5.590376 5.040450 5.599353 3.221509 39 H 4.668132 7.182936 3.363000 7.318866 4.213465 40 H 4.589900 8.502856 2.156405 9.959573 5.817653 41 H 5.635228 9.353977 2.137014 9.740750 5.274190 42 H 1.077115 6.822263 4.895852 8.238248 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504367 5.727430 8.732386 1.077059 45 H 9.000763 2.719393 11.276767 2.156605 9.518188 46 H 7.564408 4.027195 8.791885 2.139454 7.352832 47 H 10.826368 5.055563 13.115514 3.397027 10.980822 48 H 9.685506 5.882181 11.069351 3.398071 9.184589 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702837 5.015450 6.812537 6.246664 7.051481 34 H 6.926114 6.455710 8.163722 7.767709 8.539660 35 H 6.178030 4.575531 7.103508 5.757188 6.927189 36 H 7.653874 6.268801 8.694720 7.498277 8.630453 37 H 6.517002 5.459064 7.590391 6.699661 7.673570 38 H 6.893164 5.304369 7.759149 6.382708 7.540159 39 H 8.694832 6.926212 9.576349 7.996857 9.269800 40 H 11.122583 10.212823 12.353140 11.537412 12.547653 41 H 11.112824 9.388608 12.037281 10.458551 11.743533 42 H 9.189134 8.637066 10.351258 9.863118 10.662411 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501898 10.603473 9.386262 10.405853 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369726 3.318823 0.000000 34 H 9.909635 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719788 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712984 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278371 4.487961 4.651815 3.448698 40 H 13.900907 4.516142 6.118426 4.701626 6.456242 41 H 12.881487 5.765938 6.551650 6.204199 5.486984 42 H 11.963628 4.685916 3.630384 2.540570 6.708078 43 H 6.614388 5.154724 4.596224 5.166088 5.904496 44 H 11.431850 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859183 6.894207 6.664318 46 H 4.584629 5.546047 4.577516 5.998532 3.685767 47 H 2.667699 8.937588 7.673768 8.976700 8.130986 48 H 2.667345 8.015180 6.766062 8.330113 5.952877 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977977 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337568 4.233711 43 H 6.830313 5.665797 6.565458 8.234398 9.341076 44 H 7.102098 8.264602 3.738403 4.569292 6.585289 45 H 7.989388 6.769419 7.382071 9.192565 11.158773 46 H 5.410870 4.803461 4.448975 5.924427 9.460420 47 H 9.689962 8.521325 8.766941 10.624888 13.251718 48 H 7.718211 7.075944 6.508038 7.980998 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468760 0.000000 44 H 5.468511 4.156261 9.291878 0.000000 45 H 11.550452 9.158586 2.244483 10.208133 0.000000 46 H 8.378207 8.119749 4.776442 7.796019 4.282053 47 H 13.082085 11.137538 4.688974 11.499902 2.448325 48 H 10.401988 10.321772 6.323698 9.439420 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197297152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799133902 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2278 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000650 -0.000003258 -0.000002024 2 9 0.000000401 -0.000003343 -0.000000831 3 9 0.000000115 0.000000002 -0.000000525 4 8 -0.000000235 0.000001379 0.000000633 5 7 -0.000000594 -0.000001710 0.000003035 6 7 0.000000274 0.000000137 -0.000001383 7 7 -0.000000822 -0.000000187 0.000003862 8 7 -0.000000970 -0.000002289 0.000005125 9 7 -0.000000395 0.000004832 0.000000370 10 6 0.000000015 -0.000000286 0.000000005 11 6 0.000000453 -0.000000637 -0.000001858 12 6 -0.000000145 -0.000001858 0.000001342 13 6 0.000000050 -0.000000214 -0.000000123 14 6 0.000000603 0.000001024 -0.000003104 15 6 0.000000472 -0.000001032 -0.000001724 16 6 0.000000236 -0.000001735 -0.000000528 17 6 -0.000000129 0.000001400 0.000000148 18 6 0.000000323 -0.000000663 -0.000001383 19 6 0.000000264 -0.000001712 -0.000000695 20 6 -0.000000115 0.000001498 0.000000023 21 6 -0.000000634 -0.000002832 0.000003644 22 6 0.000000529 -0.000002477 -0.000001623 23 6 0.000000097 -0.000000064 -0.000000399 24 6 0.000000214 0.000000504 -0.000000970 25 6 -0.000001055 -0.000000510 0.000005211 26 6 0.000000225 -0.000000185 -0.000001021 27 6 -0.000000022 0.000002332 -0.000000591 28 6 0.000000074 0.000000927 -0.000000702 29 6 -0.000000135 0.000003454 -0.000000216 30 6 -0.000000111 0.000002763 -0.000000319 31 6 -0.000000341 0.000003882 0.000000109 32 1 0.000000634 -0.000001819 -0.000002372 33 1 -0.000000238 -0.000001626 0.000001650 34 1 0.000000039 -0.000003162 0.000000788 35 1 0.000000408 0.000002196 -0.000002579 36 1 0.000000604 0.000001332 -0.000003186 37 1 0.000000913 0.000000724 -0.000004422 38 1 -0.000000514 0.000001432 0.000001902 39 1 -0.000000271 0.000002607 0.000000467 40 1 0.000000416 -0.000002928 -0.000001012 41 1 -0.000000235 0.000002760 0.000000242 42 1 -0.000000374 -0.000004194 0.000003051 43 1 0.000000595 -0.000003409 -0.000001689 44 1 -0.000001382 0.000000436 0.000006206 45 1 0.000000402 -0.000001595 -0.000001355 46 1 -0.000000078 0.000002863 -0.000000549 47 1 0.000000136 0.000000375 -0.000000714 48 1 -0.000000345 0.000004866 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000017 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= -1.68D-11 DEPred=-1.51D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00253 0.00355 0.00374 0.00635 Eigenvalues --- 0.00859 0.00985 0.01323 0.01475 0.01605 Eigenvalues --- 0.01798 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02204 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02295 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02513 Eigenvalues --- 0.02548 0.02657 0.02889 0.03279 0.04066 Eigenvalues --- 0.04950 0.05045 0.05201 0.05528 0.05669 Eigenvalues --- 0.05674 0.05748 0.06001 0.06606 0.06655 Eigenvalues --- 0.07613 0.08332 0.08507 0.09344 0.12572 Eigenvalues --- 0.14731 0.15323 0.15467 0.15985 0.15995 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16018 Eigenvalues --- 0.16030 0.16072 0.16102 0.16560 0.17472 Eigenvalues --- 0.18252 0.20229 0.20498 0.21935 0.22159 Eigenvalues --- 0.22545 0.22826 0.23102 0.24027 0.24127 Eigenvalues --- 0.24315 0.24760 0.24803 0.24971 0.25061 Eigenvalues --- 0.25239 0.25871 0.27020 0.27160 0.27918 Eigenvalues --- 0.28545 0.29511 0.30039 0.30724 0.32525 Eigenvalues --- 0.33303 0.33852 0.34307 0.34930 0.35012 Eigenvalues --- 0.35060 0.35125 0.35299 0.35613 0.35908 Eigenvalues --- 0.35941 0.35958 0.35988 0.36026 0.36072 Eigenvalues --- 0.36155 0.36370 0.36520 0.36585 0.37092 Eigenvalues --- 0.37478 0.41790 0.42844 0.43047 0.43342 Eigenvalues --- 0.43765 0.44831 0.45626 0.46443 0.47045 Eigenvalues --- 0.47243 0.47516 0.48025 0.48301 0.48453 Eigenvalues --- 0.48808 0.49984 0.50471 0.50850 0.52715 Eigenvalues --- 0.53497 0.53790 0.55953 0.57125 0.61902 Eigenvalues --- 0.65356 0.66417 1.28787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.06438299D-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= 1.13610101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 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-1.01147 D11 1.06427 0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 -0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 -0.00000 0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 0.00000 0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 -0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 -0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 -0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79418 -0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 -0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91573 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10133 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95806 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84488 -0.00000 0.00000 -0.00001 -0.00001 1.84487 D64 -1.29066 -0.00000 0.00000 -0.00001 -0.00001 -1.29067 D65 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0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06969 -0.00000 0.00000 -0.00005 -0.00005 -3.06974 D90 0.07160 -0.00000 0.00000 -0.00005 -0.00005 0.07156 D91 0.07392 -0.00000 0.00000 -0.00005 -0.00005 0.07387 D92 -3.06797 -0.00000 0.00000 -0.00005 -0.00005 -3.06802 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.703431D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564549 2.599840 2 9 0 -3.557522 -0.954968 1.730057 3 9 0 -6.923279 -0.957160 -1.512510 4 8 0 -0.782782 0.322842 -1.210375 5 7 0 -2.190312 1.985950 0.815413 6 7 0 1.565143 -1.041406 0.233791 7 7 0 -1.982456 2.729215 -0.292468 8 7 0 -3.806093 3.454691 0.810835 9 7 0 8.666805 0.761343 -1.745556 10 6 0 -1.503948 -0.181639 -0.113381 11 6 0 -0.863043 -1.543065 0.272755 12 6 0 -1.380802 0.813993 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774473 -2.470790 -0.935636 15 6 0 0.493390 -1.361059 0.887093 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407209 -0.213507 -1.795957 18 6 0 2.658291 -0.932639 1.062050 19 6 0 -5.260553 -0.968902 0.133980 20 6 0 -4.733963 -0.399596 -2.159411 21 6 0 -3.286110 2.421690 1.449399 22 6 0 2.398954 -1.179839 2.382895 23 6 0 -5.637167 -0.774498 -1.182768 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976476 3.597023 -0.247311 26 6 0 5.120963 -0.529030 1.253717 27 6 0 4.036778 -0.265063 -0.881357 28 6 0 6.332990 -0.185536 0.687570 29 6 0 5.244111 0.079054 -1.459192 30 6 0 6.400926 0.121001 -0.675746 31 6 0 7.650914 0.474433 -1.265733 32 1 0 -1.516424 -1.984726 1.025781 33 1 0 -0.338448 1.115717 1.144997 34 1 0 -1.705065 0.377083 1.998845 35 1 0 -0.101382 -2.047755 -1.676946 36 1 0 -1.756110 -2.607120 -1.386233 37 1 0 -0.393851 -3.444480 -0.632684 38 1 0 -1.026626 1.259003 -1.300810 39 1 0 -2.679434 0.074240 -2.539686 40 1 0 -5.971772 -1.258459 0.891818 41 1 0 -5.066950 -0.258612 -3.176644 42 1 0 -3.653575 1.968074 2.354595 43 1 0 3.073659 -1.158540 3.221168 44 1 0 -3.098460 4.356340 -1.001376 45 1 0 5.086126 -0.769494 2.306676 46 1 0 3.136949 -0.299099 -1.476895 47 1 0 7.227884 -0.155292 1.291827 48 1 0 5.297884 0.315982 -2.511877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518750 4.240062 6.279760 0.000000 5 N 4.941242 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075636 4.858663 7 N 5.852332 4.488278 6.284074 2.841198 1.350203 8 N 7.008611 4.511303 5.880409 4.799393 2.183568 9 N 9.328523 12.824187 15.686244 9.474882 11.222086 10 C 3.786704 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543428 2.883901 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411426 2.822563 14 C 3.954066 4.141135 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251645 9.921463 4.310583 5.664622 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127277 4.583729 21 C 5.785900 3.399155 5.780876 4.212626 1.338873 22 C 1.710329 5.996363 10.105829 5.029223 5.791423 23 C 7.462254 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625948 11.066702 5.110274 6.665810 25 C 6.972062 4.996821 6.157805 4.057099 2.083985 26 C 4.692451 8.701978 12.365236 6.453808 7.744157 27 C 4.963108 8.060326 11.000009 4.866420 6.835403 28 C 6.063483 9.975021 13.459733 7.382063 8.796498 29 C 6.277298 9.418560 12.211550 6.036952 8.005044 30 C 6.748449 10.301276 13.393918 7.206402 8.916892 31 C 8.171241 11.689610 14.646414 8.435239 10.171803 32 H 2.788484 2.392172 6.060767 3.295982 4.032945 33 H 3.236943 3.872011 7.397240 2.524651 2.072518 34 H 3.184644 2.297435 6.429586 3.339557 2.055341 35 H 4.386744 4.974611 6.910478 2.510323 5.181337 36 H 4.820733 3.960549 5.425674 3.092405 5.111953 37 H 3.909483 4.667872 7.042321 3.831150 5.900324 38 H 5.131468 4.526947 6.302913 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892373 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749568 5.408292 42 H 5.648133 2.990561 5.848287 4.863872 2.123803 43 H 2.442527 6.799811 11.062867 6.058482 6.586719 44 H 7.925303 5.990114 6.566870 4.655658 3.121571 45 H 4.421452 8.664845 12.603459 6.928703 7.922303 46 H 4.892315 7.451889 10.081790 3.977704 6.233445 47 H 6.760436 10.823886 14.448623 8.405974 9.670279 48 H 7.097882 9.900886 12.327872 6.218396 8.362579 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926608 13.013932 0.000000 10 C 3.206095 2.955354 4.401925 10.343956 0.000000 11 C 2.479771 4.452520 5.824829 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431965 1.543457 13 C 4.636089 3.281087 4.147199 11.760157 1.526418 14 C 2.980687 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245448 12.876867 2.557954 17 C 5.434112 3.598612 4.517760 12.113409 2.540567 18 C 1.375797 6.064687 7.816651 6.845032 4.389746 19 C 6.826810 4.960227 4.705504 14.159721 3.846174 20 C 6.768904 4.565712 4.953669 13.457326 3.829718 21 C 6.083206 2.197313 1.321075 12.483456 3.520753 22 C 2.309340 6.452521 7.902711 7.752306 4.739244 23 C 7.345144 5.140579 5.021288 14.397193 4.310287 24 C 2.448479 6.838362 8.750754 5.378756 5.505763 25 C 6.509438 1.320305 1.352107 12.076913 4.057655 26 C 3.734520 7.966518 9.785627 4.820135 6.773410 27 C 2.820505 6.748605 8.843682 4.820529 5.594318 28 C 4.865265 8.865828 10.773460 3.501910 7.877762 29 C 4.201956 7.785107 9.922406 3.501764 6.885890 30 C 5.056011 8.788105 10.840048 2.586259 7.930629 31 C 6.448484 9.941484 12.019029 1.159561 9.250397 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017803 2.715225 4.196072 9.464432 2.150590 34 H 3.977660 3.295389 3.911184 11.033761 2.194109 35 H 2.727812 5.317392 7.084550 9.207434 2.809683 36 H 4.013310 5.451974 6.765729 10.959599 2.750763 37 H 3.219192 6.383880 7.831073 10.051015 3.485415 38 H 3.790006 2.022842 4.123775 9.716381 1.926985 39 H 5.191654 3.547486 4.891094 11.394731 2.708172 40 H 7.568698 5.763568 5.187534 15.010771 4.704404 41 H 7.498566 5.172976 5.592707 13.845734 4.699414 42 H 6.386689 3.221632 2.148601 13.040674 3.915746 43 H 3.348696 7.281798 8.626853 7.722536 5.747002 44 H 7.239509 2.096557 2.144254 12.324742 4.891243 45 H 4.094888 8.304298 9.957551 5.620081 7.044950 46 H 2.438861 6.064805 8.217693 5.637022 4.838481 47 H 5.828489 9.780631 11.619465 3.483735 8.844218 48 H 4.828515 7.984537 10.186967 3.483564 7.229476 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850223 5.816256 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432120 5.994421 5.376802 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919798 5.544064 6.993841 5.289804 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641863 8.275828 6.581783 4.716048 27 C 5.193603 5.855060 7.017642 5.293044 4.109041 28 C 7.334702 7.787171 9.377773 7.640237 5.960083 29 C 6.551965 7.125572 8.283561 6.557375 5.490749 30 C 7.512258 8.002927 9.385561 7.633562 6.287921 31 C 8.883958 9.332428 10.683378 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718167 3.897219 2.125150 3.560763 4.885663 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758209 6.230439 5.516703 43 H 4.933420 5.329692 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334656 6.773762 8.533713 6.910399 4.843385 46 H 4.539677 5.299311 6.185985 4.506487 3.701973 47 H 8.272093 8.666195 10.353237 8.623273 6.853546 48 H 7.011937 7.589999 8.540417 6.864703 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182256 6.836481 4.138220 4.804107 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715188 1.466500 9.231240 9.083486 25 C 4.525718 4.135695 7.347303 5.119577 4.766325 26 C 9.090070 9.062548 2.502876 10.450989 10.430041 27 C 8.091680 7.500139 2.474412 9.379054 8.864390 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407528 8.662814 3.750553 10.676347 10.014059 30 C 10.429322 9.877564 4.258804 11.740257 11.245356 31 C 11.772187 11.092181 5.685482 13.067073 12.447801 32 H 2.762475 3.830730 4.305397 3.980667 4.796941 33 H 4.117804 4.453464 3.630853 5.440121 5.704020 34 H 2.948164 4.200787 4.651003 4.234489 5.202744 35 H 4.557932 3.782475 4.044920 5.573188 4.940648 36 H 3.381483 2.936559 5.318356 4.156431 3.786630 37 H 4.560220 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842645 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353144 4.695432 7.065724 4.017380 5.210505 43 H 7.544012 8.250229 2.210283 8.889645 9.512391 44 H 5.393264 4.648676 8.085246 5.858489 5.160896 45 H 9.206322 9.448675 2.733147 10.574220 10.794299 46 H 7.338049 6.552490 2.660212 8.576806 7.901087 47 H 11.206757 11.074430 4.640932 12.568358 12.452169 48 H 9.750080 8.750517 4.615134 10.960478 10.063510 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761448 8.800994 0.000000 24 C 7.896176 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202361 8.122380 0.000000 26 C 8.912010 3.017934 11.033317 1.399095 9.211185 27 C 8.140992 3.764920 9.692037 1.398718 8.031405 28 C 9.995254 4.397659 12.129704 2.417545 10.091973 29 C 9.311956 4.943821 10.918204 2.418290 9.023460 30 C 10.180770 5.202235 12.081998 2.792498 10.010093 31 C 11.436006 6.605466 13.346903 4.219195 11.123362 32 H 4.767362 4.221348 4.829376 5.677516 5.908336 33 H 3.238354 3.780918 6.088336 4.661796 3.880025 34 H 2.642350 4.406185 5.187507 5.937287 4.126708 35 H 6.316048 4.846367 5.701782 4.825974 6.494116 36 H 5.972490 5.788611 4.296801 6.344104 6.424782 37 H 6.863831 4.692768 5.909633 5.329512 7.510075 38 H 3.744430 5.590369 5.040452 5.599361 3.221508 39 H 4.668123 7.182934 3.363000 7.318871 4.213457 40 H 4.589899 8.502855 2.156405 9.959577 5.817655 41 H 5.635218 9.353975 2.137014 9.740754 5.274182 42 H 1.077115 6.822262 4.895843 8.238264 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440963 44 H 3.128000 8.504359 5.727429 8.732400 1.077059 45 H 9.000717 2.719390 11.276757 2.156605 9.518134 46 H 7.564495 4.027198 8.791907 2.139454 7.352932 47 H 10.826345 5.055560 13.115509 3.397028 10.980792 48 H 9.685591 5.882182 11.069373 3.398071 9.184690 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702822 5.015503 6.812532 6.246715 7.051506 34 H 6.926103 6.455747 8.163719 7.767747 8.539678 35 H 6.178042 4.575513 7.103516 5.757172 6.927187 36 H 7.653883 6.268787 8.694727 7.498263 8.630451 37 H 6.517018 5.459029 7.590400 6.699628 7.673558 38 H 6.893150 5.304411 7.759143 6.382751 7.540178 39 H 8.694828 6.926232 9.576349 7.996878 9.269811 40 H 11.122580 10.212837 12.353139 11.537427 12.547662 41 H 11.112821 9.388623 12.037281 10.458568 11.743542 42 H 9.189122 8.637118 10.351255 9.863173 10.662440 43 H 2.908366 4.307738 4.241355 5.305494 5.281465 44 H 9.824011 8.501964 10.603463 9.386334 10.405886 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369753 3.318823 0.000000 34 H 9.909656 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970889 2.478217 4.894754 4.821677 1.768294 38 H 8.713006 4.021778 2.544816 3.482209 3.454302 39 H 10.416295 4.278374 4.487959 4.651813 3.448700 40 H 13.900917 4.516142 6.118427 4.701627 6.456238 41 H 12.881498 5.765942 6.551648 6.204197 5.486984 42 H 11.963661 4.685914 3.630386 2.540571 6.708076 43 H 6.614388 5.154723 4.596217 5.166083 5.904499 44 H 11.431891 6.842611 4.767202 5.174685 7.102908 45 H 4.570295 6.834554 5.859140 6.894176 6.664341 46 H 4.584628 5.546044 4.577599 5.998591 3.685730 47 H 2.667699 8.937590 7.673748 8.976685 8.131001 48 H 2.667345 8.015178 6.766132 8.330164 5.952851 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061481 4.608897 2.381229 0.000000 40 H 4.977971 6.181909 5.966548 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206977 6.988947 4.556931 5.337560 4.233707 43 H 6.830315 5.665803 6.565450 8.234395 9.341075 44 H 7.102098 8.264602 3.738403 4.569285 6.585292 45 H 7.989408 6.769455 7.382038 9.192553 11.158763 46 H 5.410842 4.803401 4.449050 5.924459 9.460442 47 H 9.689975 8.521346 8.766923 10.624883 13.251713 48 H 7.718189 7.075895 6.508103 7.981029 11.877253 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392853 7.468758 0.000000 44 H 5.468504 4.156261 9.291869 0.000000 45 H 11.550444 9.158545 2.244476 10.208077 0.000000 46 H 8.378230 8.119828 4.776446 7.796124 4.282053 47 H 13.082081 11.137518 4.688970 11.499869 2.448324 48 H 10.402012 10.321849 6.323701 9.439528 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193137211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794973932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000700 -0.000003282 -0.000002080 2 9 0.000000413 -0.000003337 -0.000000798 3 9 0.000000119 0.000000000 -0.000000517 4 8 -0.000000185 0.000001386 0.000000615 5 7 -0.000000311 -0.000001866 0.000002566 6 7 0.000000385 0.000000113 -0.000001499 7 7 -0.000000927 -0.000000224 0.000004292 8 7 -0.000001090 -0.000001882 0.000004816 9 7 -0.000000296 0.000004847 0.000000316 10 6 0.000000025 -0.000000234 0.000000084 11 6 0.000000447 -0.000000627 -0.000001844 12 6 -0.000000259 -0.000001670 0.000001360 13 6 0.000000028 -0.000000232 -0.000000153 14 6 0.000000592 0.000000989 -0.000003078 15 6 0.000000263 -0.000001036 -0.000001620 16 6 0.000000222 -0.000001752 -0.000000583 17 6 -0.000000151 0.000001383 0.000000128 18 6 0.000000371 -0.000000684 -0.000001195 19 6 0.000000278 -0.000001703 -0.000000661 20 6 -0.000000073 0.000001495 0.000000034 21 6 -0.000000384 -0.000002914 0.000003770 22 6 0.000000545 -0.000002439 -0.000001709 23 6 0.000000076 -0.000000051 -0.000000446 24 6 0.000000102 0.000000491 -0.000000984 25 6 -0.000001123 -0.000000662 0.000005236 26 6 0.000000385 -0.000000198 -0.000001015 27 6 -0.000000024 0.000002390 -0.000000663 28 6 0.000000159 0.000000926 -0.000000830 29 6 -0.000000100 0.000003495 -0.000000195 30 6 -0.000000010 0.000002737 -0.000000207 31 6 -0.000000619 0.000003850 0.000000241 32 1 0.000000622 -0.000001805 -0.000002395 33 1 -0.000000298 -0.000001637 0.000001667 34 1 0.000000051 -0.000003171 0.000000771 35 1 0.000000437 0.000002211 -0.000002624 36 1 0.000000618 0.000001336 -0.000003178 37 1 0.000000917 0.000000718 -0.000004427 38 1 -0.000000526 0.000001400 0.000001892 39 1 -0.000000299 0.000002592 0.000000489 40 1 0.000000407 -0.000002923 -0.000001005 41 1 -0.000000237 0.000002752 0.000000234 42 1 -0.000000455 -0.000004269 0.000003201 43 1 0.000000596 -0.000003417 -0.000001713 44 1 -0.000001384 0.000000405 0.000006235 45 1 0.000000382 -0.000001640 -0.000001327 46 1 -0.000000082 0.000002900 -0.000000548 47 1 0.000000067 0.000000330 -0.000000743 48 1 -0.000000374 0.000004907 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000063 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= 9.55D-12 DEPred=-6.70D-12 R=-1.42D+00 Trust test=-1.42D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00107 0.00274 0.00354 0.00404 0.00633 Eigenvalues --- 0.00875 0.00987 0.01324 0.01497 0.01605 Eigenvalues --- 0.01803 0.01875 0.01970 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02206 0.02232 0.02236 Eigenvalues --- 0.02244 0.02245 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02321 0.02335 0.02513 Eigenvalues --- 0.02548 0.02657 0.02891 0.03287 0.04073 Eigenvalues --- 0.04932 0.05021 0.05195 0.05545 0.05672 Eigenvalues --- 0.05726 0.05761 0.06011 0.06588 0.06640 Eigenvalues --- 0.07614 0.08347 0.08493 0.09321 0.12588 Eigenvalues --- 0.14725 0.15291 0.15468 0.15987 0.15993 Eigenvalues --- 0.16001 0.16003 0.16007 0.16012 0.16019 Eigenvalues --- 0.16031 0.16075 0.16103 0.16582 0.17471 Eigenvalues --- 0.18230 0.20221 0.20490 0.21913 0.22127 Eigenvalues --- 0.22575 0.22796 0.23088 0.24025 0.24105 Eigenvalues --- 0.24335 0.24725 0.24770 0.24977 0.25060 Eigenvalues --- 0.25233 0.25870 0.27056 0.27137 0.27934 Eigenvalues --- 0.28556 0.29532 0.30076 0.30682 0.32489 Eigenvalues --- 0.33279 0.33834 0.34302 0.34925 0.35016 Eigenvalues --- 0.35058 0.35102 0.35305 0.35615 0.35905 Eigenvalues --- 0.35948 0.35949 0.35986 0.36027 0.36069 Eigenvalues --- 0.36154 0.36363 0.36498 0.36584 0.37086 Eigenvalues --- 0.37486 0.41841 0.42928 0.43023 0.43366 Eigenvalues --- 0.43738 0.44800 0.45533 0.46432 0.47056 Eigenvalues --- 0.47214 0.47518 0.48031 0.48294 0.48456 Eigenvalues --- 0.48788 0.49970 0.50479 0.50923 0.52742 Eigenvalues --- 0.53502 0.53815 0.55934 0.57139 0.61952 Eigenvalues --- 0.65362 0.66396 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.90276401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23792 0.76208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 -0.00000 0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 0.00000 2.20754 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -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 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.783183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564558 2.599845 2 9 0 -3.557522 -0.954953 1.730062 3 9 0 -6.923280 -0.957161 -1.512504 4 8 0 -0.782780 0.322829 -1.210380 5 7 0 -2.190304 1.985952 0.815400 6 7 0 1.565140 -1.041408 0.233796 7 7 0 -1.982448 2.729210 -0.292486 8 7 0 -3.806079 3.454700 0.810817 9 7 0 8.666792 0.761370 -1.745554 10 6 0 -1.503946 -0.181644 -0.113382 11 6 0 -0.863045 -1.543069 0.272761 12 6 0 -1.380797 0.813994 1.059562 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774476 -2.470801 -0.935625 15 6 0 0.493389 -1.361063 0.887099 16 6 0 -3.929601 -0.772988 0.443074 17 6 0 -3.407208 -0.213520 -1.795958 18 6 0 2.658289 -0.932644 1.062054 19 6 0 -5.260554 -0.968894 0.133985 20 6 0 -4.733962 -0.399608 -2.159410 21 6 0 -3.286098 2.421701 1.449387 22 6 0 2.398954 -1.179847 2.382899 23 6 0 -5.637168 -0.774500 -1.182764 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976465 3.597022 -0.247331 26 6 0 5.120968 -0.529073 1.253710 27 6 0 4.036763 -0.265015 -0.881344 28 6 0 6.332993 -0.185571 0.687563 29 6 0 5.244095 0.079109 -1.459179 30 6 0 6.400918 0.121015 -0.675743 31 6 0 7.650903 0.474454 -1.265730 32 1 0 -1.516427 -1.984724 1.025789 33 1 0 -0.338442 1.115716 1.144988 34 1 0 -1.705060 0.377091 1.998840 35 1 0 -0.101383 -2.047771 -1.676937 36 1 0 -1.756113 -2.607130 -1.386222 37 1 0 -0.393856 -3.444490 -0.632667 38 1 0 -1.026623 1.258989 -1.300821 39 1 0 -2.679433 0.074219 -2.539689 40 1 0 -5.971773 -1.258443 0.891826 41 1 0 -5.066950 -0.258632 -3.176644 42 1 0 -3.653561 1.968092 2.354587 43 1 0 3.073661 -1.158548 3.221171 44 1 0 -3.098448 4.356335 -1.001401 45 1 0 5.086139 -0.769578 2.306660 46 1 0 3.136927 -0.299019 -1.476873 47 1 0 7.227894 -0.155361 1.291811 48 1 0 5.297859 0.316076 -2.511855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941252 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075633 4.858655 7 N 5.852343 4.488275 6.284074 2.841197 1.350203 8 N 7.008621 4.511300 5.880415 4.799395 2.183568 9 N 9.328522 12.824178 15.686236 9.474869 11.222059 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141139 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977166 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251643 9.921462 4.310583 5.664618 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399153 5.780882 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029227 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066699 5.110270 6.665799 25 C 6.972072 4.996818 6.157807 4.057100 2.083985 26 C 4.692451 8.701981 12.365238 6.453814 7.744169 27 C 4.963107 8.060312 10.999999 4.866397 6.835361 28 C 6.063483 9.975021 13.459733 7.382065 8.796502 29 C 6.277297 9.418545 12.211539 6.036929 8.005001 30 C 6.748448 10.301269 13.393912 7.206391 8.916871 31 C 8.171240 11.689601 14.646406 8.435227 10.171778 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236954 3.872010 7.397240 2.524651 2.072518 34 H 3.184653 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910480 2.510323 5.181337 36 H 4.820730 3.960554 5.425675 3.092404 5.111954 37 H 3.909476 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408296 42 H 5.648141 2.990560 5.848295 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058486 6.586724 44 H 7.925314 5.990110 6.566872 4.655659 3.121571 45 H 4.421453 8.664855 12.603465 6.928718 7.922337 46 H 4.892312 7.451868 10.081775 3.977665 6.233378 47 H 6.760437 10.823891 14.448626 8.405982 9.670297 48 H 7.097880 9.900866 12.327857 6.218364 8.362517 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926579 13.013899 0.000000 10 C 3.206091 2.955353 4.401926 10.343944 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578121 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281086 4.147202 11.760147 1.526418 14 C 2.980690 5.377075 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074044 4.245449 12.876858 2.557954 17 C 5.434109 3.598614 4.517766 12.113399 2.540567 18 C 1.375796 6.064685 7.816646 6.845031 4.389745 19 C 6.826809 4.960225 4.705506 14.159712 3.846174 20 C 6.768902 4.565714 4.953677 13.457317 3.829718 21 C 6.083198 2.197313 1.321075 12.483426 3.520755 22 C 2.309340 6.452527 7.902715 7.752306 4.739247 23 C 7.345143 5.140579 5.021293 14.397184 4.310287 24 C 2.448478 6.838353 8.750742 5.378755 5.505759 25 C 6.509431 1.320305 1.352107 12.076880 4.057656 26 C 3.734518 7.966533 9.785641 4.820135 6.773414 27 C 2.820505 6.748559 8.843634 4.820528 5.594299 28 C 4.865263 8.865834 10.773465 3.501910 7.877763 29 C 4.201956 7.785058 9.922355 3.501764 6.885871 30 C 5.056010 8.788083 10.840023 2.586259 7.930620 31 C 6.448483 9.941458 12.018999 1.159561 9.250386 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464409 2.150590 34 H 3.977654 3.295389 3.911183 11.033743 2.194109 35 H 2.727814 5.317392 7.084552 9.207436 2.809683 36 H 4.013311 5.451974 6.765732 10.959602 2.750763 37 H 3.219197 6.383880 7.831075 10.051026 3.485416 38 H 3.790002 2.022842 4.123777 9.716364 1.926985 39 H 5.191651 3.547490 4.891102 11.394720 2.708172 40 H 7.568696 5.763565 5.187534 15.010763 4.704404 41 H 7.498563 5.172979 5.592717 13.845725 4.699414 42 H 6.386681 3.221632 2.148601 13.040646 3.915748 43 H 3.348696 7.281805 8.626858 7.722536 5.747005 44 H 7.239502 2.096557 2.144254 12.324707 4.891243 45 H 4.094886 8.304337 9.957591 5.620082 7.044963 46 H 2.438862 6.064730 8.217620 5.637022 4.838450 47 H 5.828487 9.780652 11.619486 3.483735 8.844224 48 H 4.828515 7.984465 10.186893 3.483564 7.229450 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400564 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544055 6.993837 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148078 6.641872 8.275832 6.581775 4.716048 27 C 5.193602 5.855026 7.017627 5.293058 4.109041 28 C 7.334701 7.787174 9.377774 7.640231 5.960082 29 C 6.551964 7.125538 8.283546 6.557388 5.490749 30 C 7.512257 8.002911 9.385553 7.633565 6.287920 31 C 8.883956 9.332410 10.683368 8.931434 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641036 6.465977 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758213 6.230442 5.516701 43 H 4.933420 5.329696 7.130501 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334653 6.773789 8.533724 6.910382 4.843384 46 H 4.539676 5.299258 6.185961 4.506513 3.701972 47 H 8.272092 8.666207 10.353242 8.623263 6.853545 48 H 7.011936 7.589953 8.540395 6.864724 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182262 6.836475 4.138223 4.804114 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715185 1.466500 9.231237 9.083483 25 C 4.525717 4.135700 7.347300 5.119576 4.766330 26 C 9.090073 9.062551 2.502876 10.450991 10.430044 27 C 8.091667 7.500125 2.474412 9.379043 8.864378 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407514 8.662799 3.750553 10.676335 10.014046 30 C 10.429315 9.877557 4.258803 11.740251 11.245349 31 C 11.772179 11.092171 5.685481 13.067065 12.447793 32 H 2.762475 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200788 4.650999 4.234488 5.202745 35 H 4.557934 3.782475 4.044919 5.573191 4.940649 36 H 3.381486 2.936557 5.318356 4.156435 3.786629 37 H 4.560223 4.568665 4.300819 5.513717 5.517134 38 H 3.949351 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695438 7.065718 4.017385 5.210513 43 H 7.544014 8.250231 2.210283 8.889646 9.512393 44 H 5.393262 4.648680 8.085244 5.858487 5.160900 45 H 9.206331 9.448683 2.733147 10.574228 10.794307 46 H 7.338029 6.552468 2.660212 8.576788 7.901069 47 H 11.206762 11.074434 4.640932 12.568362 12.452172 48 H 9.750060 8.750495 4.615133 10.960461 10.063491 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896165 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122370 0.000000 26 C 8.912021 3.017936 11.033319 1.399095 9.211200 27 C 8.140949 3.764919 9.692026 1.398718 8.031356 28 C 9.995257 4.397660 12.129704 2.417545 10.091980 29 C 9.311910 4.943820 10.918192 2.418290 9.023408 30 C 10.180747 5.202235 12.081992 2.792497 10.010068 31 C 11.435979 6.605465 13.346895 4.219194 11.123332 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661785 3.880025 34 H 2.642349 4.406188 5.187507 5.937279 4.126707 35 H 6.316050 4.846364 5.701784 4.825975 6.494117 36 H 5.972493 5.788609 4.296803 6.344105 6.424783 37 H 6.863833 4.692764 5.909633 5.329516 7.510076 38 H 3.744431 5.590375 5.040450 5.599356 3.221509 39 H 4.668130 7.182936 3.363000 7.318868 4.213463 40 H 4.589900 8.502855 2.156405 9.959574 5.817653 41 H 5.635227 9.353976 2.137014 9.740751 5.274189 42 H 1.077115 6.822263 4.895851 8.238251 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440970 44 H 3.128000 8.504365 5.727430 8.732390 1.077059 45 H 9.000752 2.719393 11.276764 2.156605 9.518175 46 H 7.564428 4.027195 8.791890 2.139454 7.352855 47 H 10.826362 5.055562 13.115513 3.397027 10.980814 48 H 9.685526 5.882181 11.069356 3.398071 9.184613 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702834 5.015462 6.812536 6.246675 7.051487 34 H 6.926111 6.455718 8.163721 7.767718 8.539663 35 H 6.178033 4.575527 7.103510 5.757184 6.927189 36 H 7.653876 6.268798 8.694722 7.498274 8.630453 37 H 6.517006 5.459056 7.590393 6.699654 7.673568 38 H 6.893161 5.304379 7.759148 6.382719 7.540164 39 H 8.694831 6.926217 9.576350 7.996863 9.269803 40 H 11.122583 10.212827 12.353139 11.537415 12.547655 41 H 11.112823 9.388612 12.037281 10.458556 11.743535 42 H 9.189131 8.637078 10.351257 9.863131 10.662418 43 H 2.908369 4.307736 4.241356 5.305492 5.281464 44 H 9.824028 8.501913 10.603471 9.386279 10.405860 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719788 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712990 4.021778 2.544818 3.482210 3.454301 39 H 10.416285 4.278371 4.487961 4.651815 3.448698 40 H 13.900909 4.516142 6.118426 4.701626 6.456241 41 H 12.881490 5.765939 6.551650 6.204199 5.486984 42 H 11.963635 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596222 5.166087 5.904497 44 H 11.431859 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834551 5.859173 6.894200 6.664324 46 H 4.584628 5.546046 4.577535 5.998546 3.685758 47 H 2.667699 8.937589 7.673763 8.976696 8.130989 48 H 2.667345 8.015180 6.766078 8.330124 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608894 2.381230 0.000000 40 H 4.977976 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337567 4.233711 43 H 6.830313 5.665799 6.565457 8.234397 9.341076 44 H 7.102098 8.264602 3.738403 4.569291 6.585290 45 H 7.989393 6.769427 7.382064 9.192562 11.158771 46 H 5.410864 4.803447 4.448993 5.924435 9.460426 47 H 9.689965 8.521330 8.766937 10.624887 13.251716 48 H 7.718206 7.075933 6.508054 7.981006 11.877237 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468510 4.156261 9.291876 0.000000 45 H 11.550450 9.158575 2.244481 10.208120 0.000000 46 H 8.378213 8.119767 4.776443 7.796044 4.282053 47 H 13.082085 11.137532 4.688973 11.499894 2.448325 48 H 10.401994 10.321790 6.323698 9.439445 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196169731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798006483 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000632 -0.000003252 -0.000002002 2 9 0.000000400 -0.000003340 -0.000000844 3 9 0.000000114 0.000000002 -0.000000529 4 8 -0.000000213 0.000001366 0.000000634 5 7 -0.000000674 -0.000001726 0.000003123 6 7 0.000000253 0.000000120 -0.000001366 7 7 -0.000000737 -0.000000127 0.000003841 8 7 -0.000000887 -0.000002306 0.000005194 9 7 -0.000000394 0.000004831 0.000000366 10 6 0.000000015 -0.000000310 0.000000014 11 6 0.000000439 -0.000000631 -0.000001843 12 6 -0.000000130 -0.000001875 0.000001335 13 6 0.000000030 -0.000000216 -0.000000098 14 6 0.000000609 0.000001026 -0.000003089 15 6 0.000000521 -0.000001024 -0.000001770 16 6 0.000000224 -0.000001741 -0.000000543 17 6 -0.000000115 0.000001404 0.000000152 18 6 0.000000280 -0.000000645 -0.000001435 19 6 0.000000289 -0.000001708 -0.000000690 20 6 -0.000000121 0.000001500 0.000000010 21 6 -0.000000659 -0.000002845 0.000003630 22 6 0.000000529 -0.000002494 -0.000001604 23 6 0.000000085 -0.000000071 -0.000000376 24 6 0.000000214 0.000000512 -0.000000995 25 6 -0.000001154 -0.000000520 0.000005141 26 6 0.000000227 -0.000000192 -0.000001003 27 6 -0.000000017 0.000002339 -0.000000605 28 6 0.000000088 0.000000929 -0.000000708 29 6 -0.000000150 0.000003446 -0.000000200 30 6 -0.000000100 0.000002766 -0.000000342 31 6 -0.000000348 0.000003882 0.000000122 32 1 0.000000639 -0.000001810 -0.000002380 33 1 -0.000000243 -0.000001620 0.000001648 34 1 0.000000040 -0.000003156 0.000000777 35 1 0.000000411 0.000002195 -0.000002583 36 1 0.000000607 0.000001332 -0.000003185 37 1 0.000000912 0.000000727 -0.000004426 38 1 -0.000000516 0.000001440 0.000001902 39 1 -0.000000271 0.000002608 0.000000464 40 1 0.000000419 -0.000002928 -0.000001017 41 1 -0.000000238 0.000002762 0.000000234 42 1 -0.000000358 -0.000004180 0.000003014 43 1 0.000000609 -0.000003409 -0.000001672 44 1 -0.000001373 0.000000433 0.000006207 45 1 0.000000398 -0.000001591 -0.000001345 46 1 -0.000000072 0.000002858 -0.000000540 47 1 0.000000137 0.000000379 -0.000000705 48 1 -0.000000349 0.000004860 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000026 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= 1.68D-11 DEPred=-2.78D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00242 0.00363 0.00396 0.00633 Eigenvalues --- 0.00864 0.00987 0.01332 0.01479 0.01606 Eigenvalues --- 0.01799 0.01874 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02204 0.02231 0.02237 Eigenvalues --- 0.02243 0.02247 0.02257 0.02286 0.02296 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02514 Eigenvalues --- 0.02549 0.02655 0.02887 0.03287 0.04068 Eigenvalues --- 0.04951 0.05048 0.05201 0.05528 0.05663 Eigenvalues --- 0.05677 0.05748 0.06000 0.06633 0.06668 Eigenvalues --- 0.07627 0.08336 0.08513 0.09337 0.12570 Eigenvalues --- 0.14693 0.15304 0.15450 0.15985 0.15991 Eigenvalues --- 0.16001 0.16004 0.16006 0.16012 0.16019 Eigenvalues --- 0.16029 0.16074 0.16102 0.16555 0.17471 Eigenvalues --- 0.18220 0.20257 0.20524 0.21920 0.22160 Eigenvalues --- 0.22559 0.22793 0.23102 0.24001 0.24125 Eigenvalues --- 0.24304 0.24764 0.24825 0.24970 0.25061 Eigenvalues --- 0.25235 0.25871 0.26985 0.27134 0.27940 Eigenvalues --- 0.28536 0.29522 0.30030 0.30695 0.32495 Eigenvalues --- 0.33296 0.33814 0.34307 0.34933 0.35013 Eigenvalues --- 0.35060 0.35127 0.35299 0.35614 0.35911 Eigenvalues --- 0.35942 0.35954 0.35986 0.36025 0.36072 Eigenvalues --- 0.36154 0.36375 0.36532 0.36585 0.37076 Eigenvalues --- 0.37488 0.41819 0.42855 0.43032 0.43378 Eigenvalues --- 0.43755 0.44814 0.45547 0.46433 0.47061 Eigenvalues --- 0.47191 0.47514 0.47987 0.48307 0.48455 Eigenvalues --- 0.48789 0.49960 0.50503 0.50871 0.52757 Eigenvalues --- 0.53502 0.53777 0.55947 0.57123 0.61900 Eigenvalues --- 0.65378 0.66370 1.28786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.12125347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71964 0.28036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 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-0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.553685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599844 2 9 0 -3.557522 -0.954957 1.730060 3 9 0 -6.923279 -0.957161 -1.512506 4 8 0 -0.782780 0.322833 -1.210379 5 7 0 -2.190306 1.985952 0.815404 6 7 0 1.565141 -1.041408 0.233795 7 7 0 -1.982451 2.729212 -0.292480 8 7 0 -3.806083 3.454698 0.810823 9 7 0 8.666796 0.761361 -1.745555 10 6 0 -1.503947 -0.181642 -0.113382 11 6 0 -0.863045 -1.543067 0.272759 12 6 0 -1.380799 0.813994 1.059564 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774475 -2.470798 -0.935628 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407208 -0.213516 -1.795958 18 6 0 2.658290 -0.932642 1.062053 19 6 0 -5.260554 -0.968897 0.133983 20 6 0 -4.733962 -0.399605 -2.159411 21 6 0 -3.286102 2.421698 1.449391 22 6 0 2.398954 -1.179844 2.382898 23 6 0 -5.637168 -0.774500 -1.182765 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976469 3.597022 -0.247325 26 6 0 5.120967 -0.529060 1.253712 27 6 0 4.036768 -0.265029 -0.881348 28 6 0 6.332993 -0.185561 0.687565 29 6 0 5.244100 0.079093 -1.459183 30 6 0 6.400920 0.121011 -0.675745 31 6 0 7.650906 0.474447 -1.265731 32 1 0 -1.516426 -1.984725 1.025787 33 1 0 -0.338444 1.115717 1.144991 34 1 0 -1.705062 0.377088 1.998842 35 1 0 -0.101383 -2.047766 -1.676940 36 1 0 -1.756112 -2.607127 -1.386225 37 1 0 -0.393854 -3.444487 -0.632672 38 1 0 -1.026624 1.258994 -1.300817 39 1 0 -2.679433 0.074225 -2.539688 40 1 0 -5.971772 -1.258448 0.891823 41 1 0 -5.066949 -0.258626 -3.176644 42 1 0 -3.653565 1.968087 2.354590 43 1 0 3.073660 -1.158545 3.221170 44 1 0 -3.098452 4.356337 -1.001394 45 1 0 5.086135 -0.769554 2.306665 46 1 0 3.136934 -0.299042 -1.476880 47 1 0 7.227891 -0.155342 1.291815 48 1 0 5.297866 0.316049 -2.511862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941249 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666599 3.075634 4.858658 7 N 5.852339 4.488276 6.284074 2.841198 1.350203 8 N 7.008618 4.511301 5.880414 4.799395 2.183568 9 N 9.328522 12.824181 15.686239 9.474873 11.222068 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785906 3.399154 5.780881 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066700 5.110271 6.665803 25 C 6.972069 4.996818 6.157807 4.057100 2.083985 26 C 4.692451 8.701981 12.365237 6.453812 7.744167 27 C 4.963108 8.060316 11.000002 4.866404 6.835374 28 C 6.063483 9.975022 13.459733 7.382065 8.796502 29 C 6.277297 9.418550 12.211543 6.036936 8.005014 30 C 6.748448 10.301271 13.393913 7.206394 8.916878 31 C 8.171240 11.689604 14.646408 8.435231 10.171786 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524651 2.072518 34 H 3.184650 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111954 37 H 3.909478 4.667875 7.042321 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749569 5.408295 42 H 5.648138 2.990561 5.848294 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058485 6.586723 44 H 7.925311 5.990111 6.566871 4.655659 3.121571 45 H 4.421453 8.664852 12.603464 6.928714 7.922328 46 H 4.892313 7.451874 10.081779 3.977676 6.233398 47 H 6.760437 10.823890 14.448625 8.405979 9.670293 48 H 7.097881 9.900872 12.327862 6.218373 8.362536 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926588 13.013910 0.000000 10 C 3.206092 2.955353 4.401926 10.343948 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578124 2.420345 3.594050 10.431952 1.543457 13 C 4.636087 3.281087 4.147202 11.760150 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876860 2.557954 17 C 5.434110 3.598614 4.517765 12.113402 2.540567 18 C 1.375796 6.064686 7.816648 6.845031 4.389745 19 C 6.826809 4.960225 4.705506 14.159715 3.846174 20 C 6.768903 4.565713 4.953675 13.457320 3.829718 21 C 6.083201 2.197313 1.321075 12.483436 3.520755 22 C 2.309340 6.452525 7.902714 7.752305 4.739246 23 C 7.345143 5.140579 5.021293 14.397187 4.310287 24 C 2.448478 6.838356 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076891 4.057655 26 C 3.734519 7.966530 9.785637 4.820134 6.773413 27 C 2.820505 6.748573 8.843648 4.820528 5.594305 28 C 4.865264 8.865833 10.773464 3.501909 7.877763 29 C 4.201956 7.785073 9.922371 3.501764 6.885877 30 C 5.056011 8.788090 10.840031 2.586259 7.930623 31 C 6.448483 9.941466 12.019009 1.159561 9.250389 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464417 2.150590 34 H 3.977656 3.295389 3.911184 11.033749 2.194109 35 H 2.727813 5.317392 7.084552 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219195 6.383880 7.831074 10.051022 3.485416 38 H 3.790004 2.022842 4.123777 9.716369 1.926985 39 H 5.191652 3.547489 4.891100 11.394723 2.708173 40 H 7.568697 5.763566 5.187535 15.010766 4.704404 41 H 7.498564 5.172979 5.592715 13.845727 4.699414 42 H 6.386683 3.221632 2.148601 13.040655 3.915747 43 H 3.348696 7.281803 8.626856 7.722536 5.747004 44 H 7.239505 2.096557 2.144254 12.324719 4.891243 45 H 4.094887 8.304326 9.957580 5.620081 7.044959 46 H 2.438862 6.064753 8.217641 5.637022 4.838459 47 H 5.828487 9.780647 11.619481 3.483735 8.844222 48 H 4.828515 7.984487 10.186915 3.483564 7.229458 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193603 5.855037 7.017631 5.293053 4.109041 28 C 7.334701 7.787174 9.377774 7.640232 5.960083 29 C 6.551965 7.125549 8.283551 6.557384 5.490749 30 C 7.512257 8.002917 9.385556 7.633564 6.287920 31 C 8.883956 9.332416 10.683371 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773782 8.533721 6.910386 4.843384 46 H 4.539677 5.299274 6.185968 4.506506 3.701972 47 H 8.272092 8.666204 10.353241 8.623265 6.853545 48 H 7.011936 7.589967 8.540402 6.864718 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182261 6.836477 4.138223 4.804113 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083484 25 C 4.525717 4.135699 7.347301 5.119576 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091671 7.500129 2.474412 9.379046 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407518 8.662803 3.750553 10.676338 10.014050 30 C 10.429317 9.877559 4.258803 11.740253 11.245351 31 C 11.772181 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065720 4.017385 5.210511 43 H 7.544014 8.250230 2.210283 8.889646 9.512393 44 H 5.393262 4.648679 8.085245 5.858488 5.160899 45 H 9.206328 9.448681 2.733147 10.574226 10.794305 46 H 7.338035 6.552474 2.660212 8.576793 7.901074 47 H 11.206761 11.074433 4.640932 12.568361 12.452171 48 H 9.750066 8.750501 4.615133 10.960466 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896169 2.531850 9.738076 0.000000 25 C 2.087128 7.657134 5.202362 8.122373 0.000000 26 C 8.912018 3.017935 11.033318 1.399095 9.211196 27 C 8.140962 3.764920 9.692030 1.398718 8.031371 28 C 9.995257 4.397660 12.129704 2.417545 10.091979 29 C 9.311924 4.943820 10.918196 2.418290 9.023424 30 C 10.180754 5.202235 12.081994 2.792497 10.010077 31 C 11.435988 6.605465 13.346897 4.219194 11.123342 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661789 3.880025 34 H 2.642349 4.406187 5.187507 5.937282 4.126707 35 H 6.316050 4.846365 5.701783 4.825975 6.494117 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692765 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040451 5.599357 3.221509 39 H 4.668129 7.182935 3.363000 7.318868 4.213462 40 H 4.589900 8.502855 2.156405 9.959575 5.817654 41 H 5.635225 9.353976 2.137014 9.740752 5.274187 42 H 1.077115 6.822263 4.895849 8.238255 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504363 5.727430 8.732393 1.077059 45 H 9.000742 2.719392 11.276762 2.156605 9.518164 46 H 7.564448 4.027196 8.791895 2.139454 7.352878 47 H 10.826358 5.055561 13.115512 3.397027 10.980809 48 H 9.685545 5.882181 11.069361 3.398071 9.184636 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702831 5.015475 6.812535 6.246688 7.051493 34 H 6.926109 6.455727 8.163721 7.767727 8.539668 35 H 6.178035 4.575523 7.103511 5.757181 6.927188 36 H 7.653878 6.268795 8.694723 7.498271 8.630452 37 H 6.517009 5.459048 7.590395 6.699646 7.673564 38 H 6.893159 5.304389 7.759147 6.382729 7.540169 39 H 8.694830 6.926221 9.576349 7.996867 9.269805 40 H 11.122582 10.212830 12.353139 11.537419 12.547657 41 H 11.112823 9.388615 12.037281 10.458559 11.743537 42 H 9.189129 8.637090 10.351257 9.863144 10.662425 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501928 10.603469 9.386296 10.405869 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369739 3.318823 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970896 2.478217 4.894754 4.821676 1.768294 38 H 8.712995 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278372 4.487961 4.651814 3.448699 40 H 13.900912 4.516142 6.118426 4.701626 6.456240 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963643 4.685915 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596221 5.166086 5.904497 44 H 11.431869 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834552 5.859164 6.894194 6.664328 46 H 4.584628 5.546046 4.577554 5.998559 3.685750 47 H 2.667699 8.937589 7.673760 8.976693 8.130992 48 H 2.667345 8.015179 6.766095 8.330137 5.952865 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337565 4.233710 43 H 6.830314 5.665800 6.565455 8.234397 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585290 45 H 7.989397 6.769435 7.382057 9.192559 11.158769 46 H 5.410857 4.803434 4.449010 5.924442 9.460430 47 H 9.689968 8.521334 8.766933 10.624886 13.251716 48 H 7.718201 7.075921 6.508068 7.981012 11.877242 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468508 4.156261 9.291874 0.000000 45 H 11.550448 9.158567 2.244479 10.208108 0.000000 46 H 8.378218 8.119785 4.776444 7.796068 4.282053 47 H 13.082084 11.137529 4.688972 11.499888 2.448325 48 H 10.401999 10.321808 6.323699 9.439470 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195054239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796890988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000659 -0.000003265 -0.000002021 2 9 0.000000403 -0.000003340 -0.000000823 3 9 0.000000115 0.000000003 -0.000000525 4 8 -0.000000229 0.000001381 0.000000627 5 7 -0.000000556 -0.000001715 0.000002997 6 7 0.000000317 0.000000146 -0.000001391 7 7 -0.000000855 -0.000000214 0.000003899 8 7 -0.000000986 -0.000002238 0.000005076 9 7 -0.000000452 0.000004824 0.000000393 10 6 0.000000016 -0.000000292 0.000000026 11 6 0.000000437 -0.000000621 -0.000001859 12 6 -0.000000167 -0.000001827 0.000001341 13 6 0.000000045 -0.000000214 -0.000000130 14 6 0.000000605 0.000001017 -0.000003094 15 6 0.000000447 -0.000001043 -0.000001717 16 6 0.000000232 -0.000001736 -0.000000543 17 6 -0.000000124 0.000001396 0.000000152 18 6 0.000000334 -0.000000663 -0.000001365 19 6 0.000000266 -0.000001707 -0.000000691 20 6 -0.000000108 0.000001497 0.000000021 21 6 -0.000000589 -0.000002867 0.000003665 22 6 0.000000531 -0.000002473 -0.000001653 23 6 0.000000092 -0.000000064 -0.000000400 24 6 0.000000196 0.000000502 -0.000000978 25 6 -0.000001053 -0.000000504 0.000005217 26 6 0.000000192 -0.000000210 -0.000001029 27 6 -0.000000054 0.000002334 -0.000000548 28 6 0.000000067 0.000000879 -0.000000577 29 6 -0.000000274 0.000003463 -0.000000281 30 6 -0.000000180 0.000002740 -0.000000259 31 6 -0.000000070 0.000003954 -0.000000014 32 1 0.000000637 -0.000001815 -0.000002375 33 1 -0.000000248 -0.000001629 0.000001648 34 1 0.000000041 -0.000003163 0.000000787 35 1 0.000000414 0.000002198 -0.000002586 36 1 0.000000605 0.000001332 -0.000003185 37 1 0.000000914 0.000000722 -0.000004423 38 1 -0.000000513 0.000001431 0.000001900 39 1 -0.000000275 0.000002600 0.000000467 40 1 0.000000415 -0.000002924 -0.000001012 41 1 -0.000000235 0.000002756 0.000000239 42 1 -0.000000383 -0.000004199 0.000003072 43 1 0.000000590 -0.000003408 -0.000001694 44 1 -0.000001383 0.000000432 0.000006207 45 1 0.000000409 -0.000001613 -0.000001366 46 1 -0.000000068 0.000002883 -0.000000544 47 1 0.000000159 0.000000360 -0.000000719 48 1 -0.000000335 0.000004897 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000022 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= 1.05D-11 DEPred=-3.55D-12 R=-2.94D+00 Trust test=-2.94D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00114 0.00286 0.00354 0.00384 0.00634 Eigenvalues --- 0.00874 0.00987 0.01328 0.01491 0.01605 Eigenvalues --- 0.01803 0.01875 0.01970 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02236 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02299 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02513 Eigenvalues --- 0.02548 0.02655 0.02885 0.03288 0.04070 Eigenvalues --- 0.04939 0.05026 0.05198 0.05547 0.05672 Eigenvalues --- 0.05721 0.05760 0.06007 0.06615 0.06655 Eigenvalues --- 0.07632 0.08333 0.08515 0.09334 0.12594 Eigenvalues --- 0.14731 0.15318 0.15493 0.15987 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16015 0.16020 Eigenvalues --- 0.16032 0.16073 0.16102 0.16586 0.17472 Eigenvalues --- 0.18235 0.20258 0.20500 0.21938 0.22155 Eigenvalues --- 0.22583 0.22814 0.23104 0.24025 0.24124 Eigenvalues --- 0.24318 0.24760 0.24793 0.24973 0.25061 Eigenvalues --- 0.25240 0.25879 0.27047 0.27114 0.27936 Eigenvalues --- 0.28563 0.29540 0.30098 0.30732 0.32526 Eigenvalues --- 0.33303 0.33851 0.34312 0.34931 0.35014 Eigenvalues --- 0.35063 0.35118 0.35303 0.35612 0.35911 Eigenvalues --- 0.35942 0.35959 0.35990 0.36026 0.36075 Eigenvalues --- 0.36157 0.36371 0.36533 0.36585 0.37067 Eigenvalues --- 0.37513 0.41798 0.42829 0.43040 0.43350 Eigenvalues --- 0.43752 0.44814 0.45656 0.46483 0.47056 Eigenvalues --- 0.47255 0.47531 0.48054 0.48304 0.48452 Eigenvalues --- 0.48821 0.50032 0.50492 0.50883 0.52681 Eigenvalues --- 0.53502 0.53780 0.55985 0.57126 0.61903 Eigenvalues --- 0.65371 0.66415 1.28802 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-8.44305431D-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= 1.13549792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 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0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.860244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564560 2.599853 2 9 0 -3.557523 -0.954939 1.730066 3 9 0 -6.923278 -0.957165 -1.512503 4 8 0 -0.782777 0.322820 -1.210382 5 7 0 -2.190299 1.985955 0.815390 6 7 0 1.565138 -1.041410 0.233803 7 7 0 -1.982441 2.729208 -0.292499 8 7 0 -3.806074 3.454703 0.810797 9 7 0 8.666782 0.761389 -1.745556 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863047 -1.543071 0.272769 12 6 0 -1.380794 0.813998 1.059558 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774478 -2.470809 -0.935612 15 6 0 0.493388 -1.361064 0.887106 16 6 0 -3.929600 -0.772982 0.443077 17 6 0 -3.407205 -0.213531 -1.795958 18 6 0 2.658289 -0.932647 1.062059 19 6 0 -5.260554 -0.968889 0.133988 20 6 0 -4.733959 -0.399620 -2.159411 21 6 0 -3.286095 2.421707 1.449372 22 6 0 2.398955 -1.179850 2.382904 23 6 0 -5.637166 -0.774503 -1.182762 24 6 0 3.955667 -0.572924 0.480654 25 6 0 -2.976458 3.597021 -0.247350 26 6 0 5.120976 -0.529119 1.253701 27 6 0 4.036749 -0.264967 -0.881330 28 6 0 6.332999 -0.185612 0.687552 29 6 0 5.244078 0.079163 -1.459167 30 6 0 6.400911 0.121024 -0.675743 31 6 0 7.650894 0.474469 -1.265732 32 1 0 -1.516430 -1.984721 1.025799 33 1 0 -0.338439 1.115719 1.144981 34 1 0 -1.705057 0.377100 1.998839 35 1 0 -0.101385 -2.047784 -1.676926 36 1 0 -1.756116 -2.607140 -1.386208 37 1 0 -0.393860 -3.444497 -0.632649 38 1 0 -1.026618 1.258980 -1.300827 39 1 0 -2.679429 0.074202 -2.539691 40 1 0 -5.971774 -1.258432 0.891830 41 1 0 -5.066945 -0.258650 -3.176646 42 1 0 -3.653561 1.968102 2.354573 43 1 0 3.073663 -1.158547 3.221175 44 1 0 -3.098438 4.356331 -1.001424 45 1 0 5.086156 -0.769667 2.306641 46 1 0 3.136906 -0.298936 -1.476850 47 1 0 7.227908 -0.155439 1.291790 48 1 0 5.297833 0.316169 -2.511835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941260 3.369687 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666596 3.075629 4.858652 7 N 5.852350 4.488273 6.284077 2.841198 1.350203 8 N 7.008630 4.511295 5.880413 4.799394 2.183568 9 N 9.328522 12.824171 15.686227 9.474857 11.222042 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344831 2.384895 3.809207 12 C 3.543445 2.883898 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141140 6.358590 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282609 17 C 6.197002 3.606262 3.605012 2.741933 3.624601 18 C 2.533484 6.251644 9.921461 4.310581 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785918 3.399147 5.780880 4.212626 1.338873 22 C 1.710330 5.996367 10.105831 5.029228 5.791432 23 C 7.462258 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625942 11.066696 5.110265 6.665794 25 C 6.972080 4.996814 6.157809 4.057100 2.083985 26 C 4.692452 8.701987 12.365240 6.453820 7.744189 27 C 4.963106 8.060299 10.999987 4.866374 6.835323 28 C 6.063484 9.975025 13.459733 7.382068 8.796515 29 C 6.277296 9.418533 12.211526 6.036907 8.004963 30 C 6.748448 10.301263 13.393904 7.206381 8.916857 31 C 8.171240 11.689595 14.646398 8.435216 10.171763 32 H 2.788485 2.392175 6.060764 3.295982 4.032945 33 H 3.236964 3.872009 7.397241 2.524650 2.072517 34 H 3.184660 2.297432 6.429588 3.339557 2.055341 35 H 4.386739 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960555 5.425673 3.092405 5.111954 37 H 3.909471 4.667878 7.042319 3.831150 5.900324 38 H 5.131482 4.526945 6.302912 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329413 3.892379 40 H 6.938882 2.573587 2.603255 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749569 5.408298 42 H 5.648150 2.990552 5.848291 4.863872 2.123803 43 H 2.442527 6.799815 11.062869 6.058487 6.586729 44 H 7.925322 5.990107 6.566874 4.655659 3.121571 45 H 4.421454 8.664869 12.603472 6.928734 7.922379 46 H 4.892310 7.451847 10.081757 3.977624 6.233314 47 H 6.760438 10.823900 14.448629 8.405990 9.670323 48 H 7.097879 9.900847 12.327838 6.218331 8.362460 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589551 10.926557 13.013878 0.000000 10 C 3.206088 2.955354 4.401925 10.343935 0.000000 11 C 2.479771 4.452521 5.824829 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431932 1.543457 13 C 4.636084 3.281088 4.147200 11.760138 1.526418 14 C 2.980691 5.377077 6.881295 10.012018 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505270 4.074044 4.245445 12.876850 2.557954 17 C 5.434106 3.598618 4.517766 12.113388 2.540567 18 C 1.375796 6.064683 7.816646 6.845031 4.389744 19 C 6.826807 4.960226 4.705502 14.159704 3.846174 20 C 6.768899 4.565717 4.953676 13.457306 3.829718 21 C 6.083194 2.197313 1.321075 12.483409 3.520754 22 C 2.309340 6.452531 7.902721 7.752306 4.739249 23 C 7.345140 5.140581 5.021291 14.397175 4.310287 24 C 2.448478 6.838346 8.750737 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076856 4.057655 26 C 3.734517 7.966553 9.785664 4.820135 6.773420 27 C 2.820505 6.748515 8.843592 4.820529 5.594281 28 C 4.865262 8.865846 10.773481 3.501910 7.877766 29 C 4.201955 7.785013 9.922312 3.501764 6.885853 30 C 5.056009 8.788066 10.840008 2.586259 7.930612 31 C 6.448482 9.941438 12.018981 1.159561 9.250377 32 H 3.318607 4.916931 5.905594 10.905014 2.132831 33 H 3.017791 2.715224 4.196072 9.464395 2.150590 34 H 3.977650 3.295389 3.911184 11.033731 2.194109 35 H 2.727814 5.317393 7.084550 9.207438 2.809682 36 H 4.013312 5.451975 6.765730 10.959604 2.750763 37 H 3.219198 6.383880 7.831073 10.051033 3.485416 38 H 3.789998 2.022843 4.123776 9.716346 1.926985 39 H 5.191648 3.547495 4.891103 11.394708 2.708173 40 H 7.568695 5.763565 5.187530 15.010756 4.704403 41 H 7.498560 5.172984 5.592717 13.845713 4.699414 42 H 6.386677 3.221632 2.148601 13.040631 3.915745 43 H 3.348696 7.281809 8.626864 7.722536 5.747007 44 H 7.239498 2.096557 2.144254 12.324680 4.891244 45 H 4.094884 8.304380 9.957641 5.620082 7.044977 46 H 2.438863 6.064657 8.217549 5.637023 4.838419 47 H 5.828485 9.780679 11.619520 3.483735 8.844232 48 H 4.828515 7.984398 10.186825 3.483564 7.229425 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538368 3.649127 1.392205 3.573059 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712424 4.803993 2.431738 4.633034 6.126238 21 C 4.793226 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473609 6.137143 4.769675 2.429288 23 C 5.049899 5.066364 2.783885 5.155994 6.497084 24 C 4.919797 5.544050 6.993834 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148077 6.641887 8.275836 6.581765 4.716047 27 C 5.193601 5.854996 7.017611 5.293071 4.109040 28 C 7.334699 7.787182 9.377775 7.640224 5.960081 29 C 6.551963 7.125510 8.283530 6.557399 5.490748 30 C 7.512255 8.002901 9.385546 7.633567 6.287919 31 C 8.883954 9.332398 10.683359 8.931436 7.696349 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893259 4.193753 3.015016 35 H 2.153178 4.161132 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427934 2.676980 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587572 5.716967 3.413997 5.323641 6.974719 42 H 4.944614 2.859106 3.758209 6.230439 5.516701 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011160 45 H 6.334651 6.773821 8.533735 6.910363 4.843382 46 H 4.539676 5.299207 6.185935 4.506539 3.701971 47 H 8.272090 8.666226 10.353248 8.623250 6.853544 48 H 7.011935 7.589910 8.540372 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410684 4.182262 6.836476 4.138220 4.804114 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715180 1.466500 9.231234 9.083478 25 C 4.525715 4.135702 7.347299 5.119575 4.766332 26 C 9.090077 9.062554 2.502876 10.450995 10.430045 27 C 8.091654 7.500109 2.474411 9.379031 8.864364 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407500 8.662782 3.750552 10.676322 10.014030 30 C 10.429308 9.877548 4.258803 11.740244 11.245340 31 C 11.772171 11.092161 5.685481 13.067057 12.447783 32 H 2.762475 3.830726 4.305398 3.980666 4.796937 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948165 4.200790 4.650998 4.234490 5.202747 35 H 4.557934 3.782473 4.044919 5.573190 4.940646 36 H 3.381487 2.936555 5.318356 4.156434 3.786626 37 H 4.560223 4.568663 4.300818 5.513717 5.517132 38 H 3.949351 2.842646 4.895405 4.994828 4.151205 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353141 4.695436 7.065719 4.017379 5.210510 43 H 7.544016 8.250232 2.210283 8.889649 9.512394 44 H 5.393261 4.648683 8.085243 5.858487 5.160904 45 H 9.206343 9.448693 2.733146 10.574238 10.794314 46 H 7.338007 6.552443 2.660211 8.576768 7.901047 47 H 11.206768 11.074438 4.640932 12.568368 12.452175 48 H 9.750040 8.750471 4.615133 10.960442 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761452 8.800996 0.000000 24 C 7.896160 2.531850 9.738071 0.000000 25 C 2.087128 7.657140 5.202364 8.122363 0.000000 26 C 8.912042 3.017937 11.033321 1.399094 9.211222 27 C 8.140911 3.764918 9.692014 1.398718 8.031310 28 C 9.995272 4.397661 12.129704 2.417545 10.091994 29 C 9.311872 4.943819 10.918179 2.418290 9.023360 30 C 10.180734 5.202235 12.081984 2.792497 10.010051 31 C 11.435964 6.605465 13.346886 4.219194 11.123311 32 H 4.767362 4.221349 4.829373 5.677517 5.908336 33 H 3.238354 3.780928 6.088336 4.661780 3.880024 34 H 2.642350 4.406191 5.187509 5.937275 4.126708 35 H 6.316048 4.846362 5.701782 4.825975 6.494116 36 H 5.972491 5.788608 4.296801 6.344105 6.424783 37 H 6.863832 4.692761 5.909632 5.329518 7.510076 38 H 3.744431 5.590377 5.040452 5.599349 3.221509 39 H 4.668131 7.182936 3.363000 7.318863 4.213467 40 H 4.589896 8.502857 2.156405 9.959571 5.817652 41 H 5.635227 9.353976 2.137014 9.740746 5.274192 42 H 1.077115 6.822269 4.895846 8.238248 3.143541 43 H 7.510261 1.076282 9.768352 2.937915 8.440975 44 H 3.128000 8.504370 5.727432 8.732383 1.077059 45 H 9.000798 2.719396 11.276772 2.156605 9.518223 46 H 7.564365 4.027193 8.791871 2.139453 7.352779 47 H 10.826392 5.055564 13.115517 3.397027 10.980846 48 H 9.685467 5.882179 11.069337 3.398071 9.184540 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492606 8.367419 33 H 5.702852 5.015427 6.812547 6.246642 7.051475 34 H 6.926124 6.455692 8.163729 7.767693 8.539654 35 H 6.178023 4.575540 7.103502 5.757195 6.927189 36 H 7.653867 6.268809 8.694714 7.498284 8.630454 37 H 6.516990 5.459080 7.590382 6.699676 7.673573 38 H 6.893172 5.304345 7.759153 6.382685 7.540150 39 H 8.694833 6.926200 9.576349 7.996844 9.269793 40 H 11.122587 10.212815 12.353141 11.537403 12.547650 41 H 11.112824 9.388598 12.037279 10.458540 11.743526 42 H 9.189152 8.637044 10.351272 9.863097 10.662407 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824051 8.501865 10.603485 9.386228 10.405841 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369719 3.318824 0.000000 34 H 9.909628 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970906 2.478217 4.894753 4.821677 1.768294 38 H 8.712974 4.021778 2.544816 3.482210 3.454301 39 H 10.416274 4.278370 4.487962 4.651817 3.448695 40 H 13.900903 4.516141 6.118426 4.701627 6.456241 41 H 12.881479 5.765937 6.551650 6.204201 5.486980 42 H 11.963622 4.685913 3.630386 2.540571 6.708075 43 H 6.614388 5.154725 4.596228 5.166090 5.904495 44 H 11.431836 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834548 5.859212 6.894229 6.664306 46 H 4.584629 5.546048 4.577474 5.998503 3.685787 47 H 2.667699 8.937587 7.673786 8.976713 8.130976 48 H 2.667345 8.015181 6.766029 8.330088 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061474 4.608891 2.381233 0.000000 40 H 4.977976 6.181912 5.966546 4.938703 0.000000 41 H 4.436515 6.201554 4.705969 2.493338 4.286115 42 H 6.206978 6.988946 4.556932 5.337566 4.233703 43 H 6.830312 5.665796 6.565458 8.234398 9.341078 44 H 7.102099 8.264602 3.738404 4.569296 6.585288 45 H 7.989376 6.769396 7.382089 9.192571 11.158781 46 H 5.410885 4.803492 4.448934 5.924408 9.460408 47 H 9.689953 8.521309 8.766951 10.624890 13.251722 48 H 7.718223 7.075968 6.508004 7.980979 11.877219 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468515 4.156261 9.291881 0.000000 45 H 11.550456 9.158620 2.244489 10.208170 0.000000 46 H 8.378192 8.119711 4.776439 7.795964 4.282052 47 H 13.082086 11.137562 4.688977 11.499927 2.448326 48 H 10.401972 10.321737 6.323696 9.439366 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199887770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801724474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000551 -0.000003231 -0.000002101 2 9 0.000000375 -0.000003352 -0.000000833 3 9 0.000000143 0.000000007 -0.000000502 4 8 -0.000000214 0.000001391 0.000000590 5 7 -0.000000382 -0.000001807 0.000002956 6 7 0.000000345 0.000000189 -0.000001316 7 7 -0.000000863 -0.000000156 0.000003981 8 7 -0.000000814 -0.000002096 0.000005014 9 7 -0.000000427 0.000004820 0.000000375 10 6 0.000000068 -0.000000338 0.000000040 11 6 0.000000415 -0.000000508 -0.000001785 12 6 -0.000000162 -0.000001752 0.000001398 13 6 0.000000017 -0.000000201 -0.000000268 14 6 0.000000620 0.000000941 -0.000003154 15 6 0.000000498 -0.000001065 -0.000001686 16 6 0.000000161 -0.000001775 -0.000000435 17 6 -0.000000096 0.000001405 0.000000189 18 6 0.000000210 -0.000000662 -0.000001397 19 6 0.000000327 -0.000001703 -0.000000650 20 6 -0.000000149 0.000001475 0.000000051 21 6 -0.000000630 -0.000002963 0.000003613 22 6 0.000000595 -0.000002519 -0.000001621 23 6 0.000000072 -0.000000046 -0.000000521 24 6 0.000000219 0.000000490 -0.000000957 25 6 -0.000001280 -0.000000548 0.000005215 26 6 0.000000306 -0.000000156 -0.000001069 27 6 -0.000000025 0.000002353 -0.000000710 28 6 0.000000024 0.000000908 -0.000000644 29 6 -0.000000164 0.000003426 -0.000000153 30 6 -0.000000109 0.000002763 -0.000000331 31 6 -0.000000312 0.000003898 0.000000102 32 1 0.000000657 -0.000001825 -0.000002362 33 1 -0.000000239 -0.000001642 0.000001672 34 1 0.000000025 -0.000003197 0.000000742 35 1 0.000000412 0.000002206 -0.000002584 36 1 0.000000605 0.000001335 -0.000003184 37 1 0.000000904 0.000000730 -0.000004426 38 1 -0.000000542 0.000001418 0.000001908 39 1 -0.000000264 0.000002611 0.000000489 40 1 0.000000408 -0.000002930 -0.000001010 41 1 -0.000000249 0.000002763 0.000000240 42 1 -0.000000421 -0.000004199 0.000003124 43 1 0.000000613 -0.000003391 -0.000001687 44 1 -0.000001360 0.000000421 0.000006215 45 1 0.000000401 -0.000001598 -0.000001328 46 1 -0.000000060 0.000002860 -0.000000532 47 1 0.000000128 0.000000382 -0.000000726 48 1 -0.000000342 0.000004868 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 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= 3.18D-12 DEPred=-7.86D-12 R=-4.05D-01 Trust test=-4.05D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00132 0.00267 0.00353 0.00381 0.00632 Eigenvalues --- 0.00873 0.00986 0.01341 0.01487 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02286 0.02298 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02887 0.03289 0.04072 Eigenvalues --- 0.04944 0.05030 0.05199 0.05543 0.05672 Eigenvalues --- 0.05701 0.05751 0.06005 0.06617 0.06665 Eigenvalues --- 0.07625 0.08335 0.08511 0.09343 0.12593 Eigenvalues --- 0.14728 0.15318 0.15489 0.15985 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16019 Eigenvalues --- 0.16029 0.16072 0.16102 0.16566 0.17472 Eigenvalues --- 0.18243 0.20264 0.20533 0.21939 0.22173 Eigenvalues --- 0.22592 0.22804 0.23116 0.24025 0.24120 Eigenvalues --- 0.24312 0.24760 0.24780 0.24976 0.25061 Eigenvalues --- 0.25235 0.25873 0.26984 0.27121 0.27947 Eigenvalues --- 0.28583 0.29532 0.30084 0.30752 0.32524 Eigenvalues --- 0.33325 0.33837 0.34302 0.34936 0.35015 Eigenvalues --- 0.35062 0.35134 0.35300 0.35616 0.35912 Eigenvalues --- 0.35944 0.35959 0.35989 0.36026 0.36074 Eigenvalues --- 0.36158 0.36365 0.36527 0.36586 0.37070 Eigenvalues --- 0.37529 0.41794 0.42868 0.43049 0.43352 Eigenvalues --- 0.43758 0.44824 0.45661 0.46475 0.47069 Eigenvalues --- 0.47269 0.47541 0.48048 0.48305 0.48461 Eigenvalues --- 0.48790 0.50039 0.50505 0.50919 0.52662 Eigenvalues --- 0.53496 0.53782 0.55979 0.57129 0.61907 Eigenvalues --- 0.65380 0.66425 1.28778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.75415308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32015627D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31001 -0.00000 0.00000 0.00000 0.00000 1.31001 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01148 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 -0.00000 0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 0.00000 0.00000 -0.00000 -0.00000 -2.23655 D15 -0.16938 0.00000 0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 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0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.136142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564550 2.599844 2 9 0 -3.557524 -0.954962 1.730059 3 9 0 -6.923278 -0.957160 -1.512510 4 8 0 -0.782780 0.322836 -1.210376 5 7 0 -2.190308 1.985951 0.815408 6 7 0 1.565141 -1.041407 0.233795 7 7 0 -1.982451 2.729213 -0.292475 8 7 0 -3.806088 3.454694 0.810823 9 7 0 8.666798 0.761355 -1.745558 10 6 0 -1.503947 -0.181641 -0.113380 11 6 0 -0.863044 -1.543066 0.272759 12 6 0 -1.380800 0.813993 1.059567 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774474 -2.470796 -0.935629 15 6 0 0.493390 -1.361060 0.887097 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407207 -0.213513 -1.795957 18 6 0 2.658290 -0.932641 1.062052 19 6 0 -5.260554 -0.968899 0.133981 20 6 0 -4.733961 -0.399601 -2.159412 21 6 0 -3.286107 2.421694 1.449391 22 6 0 2.398955 -1.179841 2.382898 23 6 0 -5.637167 -0.774499 -1.182767 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597022 -0.247322 26 6 0 5.120966 -0.529054 1.253713 27 6 0 4.036770 -0.265037 -0.881350 28 6 0 6.332993 -0.185556 0.687564 29 6 0 5.244102 0.079083 -1.459186 30 6 0 6.400922 0.121007 -0.675746 31 6 0 7.650908 0.474442 -1.265734 32 1 0 -1.516425 -1.984725 1.025787 33 1 0 -0.338446 1.115717 1.144995 34 1 0 -1.705064 0.377087 1.998844 35 1 0 -0.101382 -2.047763 -1.676940 36 1 0 -1.756112 -2.607125 -1.386226 37 1 0 -0.393854 -3.444485 -0.632674 38 1 0 -1.026623 1.258997 -1.300813 39 1 0 -2.679432 0.074231 -2.539686 40 1 0 -5.971773 -1.258452 0.891819 41 1 0 -5.066948 -0.258620 -3.176645 42 1 0 -3.653573 1.968081 2.354588 43 1 0 3.073661 -1.158540 3.221170 44 1 0 -3.098453 4.356337 -1.001390 45 1 0 5.086134 -0.769541 2.306667 46 1 0 3.136937 -0.299055 -1.476883 47 1 0 7.227891 -0.155332 1.291816 48 1 0 5.297869 0.316033 -2.511866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518751 4.240062 6.279760 0.000000 5 N 4.941246 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666599 3.075634 4.858660 7 N 5.852335 4.488278 6.284076 2.841197 1.350203 8 N 7.008616 4.511301 5.880409 4.799393 2.183568 9 N 9.328523 12.824184 15.686238 9.474874 11.222073 10 C 3.786706 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543431 2.883901 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954064 4.141136 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977164 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282612 17 C 6.196998 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251646 9.921463 4.310582 5.664620 19 C 6.520859 2.334089 2.340026 4.850395 4.315309 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399153 5.780876 4.212625 1.338873 22 C 1.710329 5.996366 10.105830 5.029223 5.791424 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066700 5.110271 6.665805 25 C 6.972065 4.996820 6.157805 4.057098 2.083985 26 C 4.692451 8.701982 12.365237 6.453811 7.744165 27 C 4.963108 8.060319 11.000002 4.866407 6.835381 28 C 6.063483 9.975023 13.459733 7.382064 8.796502 29 C 6.277298 9.418553 12.211543 6.036939 8.005022 30 C 6.748449 10.301274 13.393913 7.206395 8.916882 31 C 8.171240 11.689607 14.646408 8.435232 10.171791 32 H 2.788484 2.392174 6.060767 3.295982 4.032945 33 H 3.236946 3.872011 7.397240 2.524651 2.072517 34 H 3.184648 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960550 5.425674 3.092405 5.111953 37 H 3.909481 4.667873 7.042320 3.831150 5.900324 38 H 5.131470 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938880 2.573587 2.603255 5.817675 4.983119 41 H 8.298857 5.180637 2.589067 4.749568 5.408294 42 H 5.648138 2.990559 5.848287 4.863872 2.123803 43 H 2.442527 6.799813 11.062869 6.058482 6.586720 44 H 7.925307 5.990112 6.566870 4.655657 3.121571 45 H 4.421453 8.664853 12.603463 6.928710 7.922323 46 H 4.892313 7.451878 10.081780 3.977682 6.233409 47 H 6.760437 10.823891 14.448624 8.405977 9.670291 48 H 7.097881 9.900876 12.327862 6.218378 8.362546 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926592 13.013917 0.000000 10 C 3.206093 2.955354 4.401924 10.343950 0.000000 11 C 2.479771 4.452520 5.824828 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431957 1.543457 13 C 4.636088 3.281088 4.147199 11.760152 1.526418 14 C 2.980688 5.377076 6.881294 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505274 4.074047 4.245447 12.876862 2.557954 17 C 5.434110 3.598614 4.517759 12.113402 2.540567 18 C 1.375796 6.064685 7.816649 6.845032 4.389745 19 C 6.826810 4.960227 4.705503 14.159716 3.846174 20 C 6.768903 4.565714 4.953669 13.457319 3.829718 21 C 6.083203 2.197313 1.321075 12.483444 3.520753 22 C 2.309340 6.452522 7.902714 7.752306 4.739245 23 C 7.345143 5.140581 5.021287 14.397187 4.310287 24 C 2.448478 6.838356 8.750749 5.378756 5.505761 25 C 6.509434 1.320305 1.352107 12.076896 4.057654 26 C 3.734519 7.966526 9.785637 4.820135 6.773413 27 C 2.820505 6.748579 8.843657 4.820529 5.594308 28 C 4.865264 8.865831 10.773466 3.501910 7.877763 29 C 4.201956 7.785080 9.922380 3.501764 6.885880 30 C 5.056011 8.788092 10.840037 2.586259 7.930624 31 C 6.448483 9.941470 12.019016 1.159561 9.250391 32 H 3.318607 4.916931 5.905594 10.905014 2.132831 33 H 3.017800 2.715225 4.196073 9.464422 2.150590 34 H 3.977659 3.295389 3.911184 11.033754 2.194109 35 H 2.727812 5.317392 7.084549 9.207433 2.809683 36 H 4.013310 5.451974 6.765728 10.959599 2.750762 37 H 3.219194 6.383880 7.831072 10.051020 3.485415 38 H 3.790003 2.022841 4.123774 9.716371 1.926985 39 H 5.191652 3.547488 4.891094 11.394723 2.708172 40 H 7.568697 5.763568 5.187533 15.010767 4.704404 41 H 7.498564 5.172978 5.592707 13.845726 4.699414 42 H 6.386686 3.221632 2.148601 13.040664 3.915745 43 H 3.348696 7.281799 8.626856 7.722536 5.747003 44 H 7.239505 2.096557 2.144254 12.324723 4.891243 45 H 4.094887 8.304319 9.957576 5.620082 7.044957 46 H 2.438862 6.064764 8.217653 5.637022 4.838464 47 H 5.828488 9.780643 11.619480 3.483735 8.844222 48 H 4.828515 7.984498 10.186928 3.483564 7.229462 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793226 2.523263 3.432119 5.994420 5.376802 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993839 5.289805 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157062 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193602 5.855043 7.017633 5.293050 4.109041 28 C 7.334701 7.787174 9.377773 7.640233 5.960083 29 C 6.551964 7.125555 8.283552 6.557381 5.490749 30 C 7.512257 8.002921 9.385557 7.633563 6.287920 31 C 8.883957 9.332420 10.683372 8.931431 7.696351 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718167 3.897220 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974720 42 H 4.944615 2.859107 3.758208 6.230438 5.516703 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011158 45 H 6.334654 6.773779 8.533720 6.910389 4.843385 46 H 4.539676 5.299283 6.185971 4.506500 3.701972 47 H 8.272092 8.666204 10.353240 8.623266 6.853545 48 H 7.011936 7.589976 8.540404 6.864713 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410686 4.182255 6.836479 4.138219 4.804107 22 C 6.631672 7.218596 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715185 1.466500 9.231239 9.083483 25 C 4.525717 4.135695 7.347301 5.119576 4.766325 26 C 9.090072 9.062549 2.502876 10.450991 10.430042 27 C 8.091673 7.500130 2.474412 9.379048 8.864382 28 C 10.282300 10.051873 3.768529 11.633159 11.429285 29 C 9.407520 8.662804 3.750553 10.676340 10.014050 30 C 10.429319 9.877559 4.258804 11.740254 11.245351 31 C 11.772183 11.092174 5.685482 13.067068 12.447795 32 H 2.762476 3.830730 4.305397 3.980668 4.796941 33 H 4.117804 4.453464 3.630851 5.440121 5.704020 34 H 2.948164 4.200787 4.651003 4.234489 5.202744 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381483 2.936558 5.318356 4.156432 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949353 2.842645 4.895406 4.994829 4.151204 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353143 4.695431 7.065724 4.017379 5.210504 43 H 7.544014 8.250230 2.210283 8.889647 9.512392 44 H 5.393263 4.648676 8.085244 5.858488 5.160896 45 H 9.206328 9.448679 2.733147 10.574226 10.794303 46 H 7.338038 6.552476 2.660212 8.576795 7.901075 47 H 11.206761 11.074431 4.640932 12.568361 12.452170 48 H 9.750069 8.750503 4.615134 10.960468 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761448 8.800995 0.000000 24 C 7.896172 2.531850 9.738076 0.000000 25 C 2.087128 7.657132 5.202360 8.122375 0.000000 26 C 8.912019 3.017935 11.033318 1.399095 9.211194 27 C 8.140970 3.764920 9.692030 1.398718 8.031378 28 C 9.995259 4.397660 12.129704 2.417545 10.091978 29 C 9.311934 4.943820 10.918197 2.418290 9.023432 30 C 10.180761 5.202235 12.081994 2.792497 10.010081 31 C 11.435995 6.605466 13.346897 4.219195 11.123347 32 H 4.767362 4.221349 4.829376 5.677516 5.908336 33 H 3.238354 3.780919 6.088336 4.661792 3.880025 34 H 2.642350 4.406188 5.187507 5.937285 4.126708 35 H 6.316048 4.846365 5.701782 4.825974 6.494115 36 H 5.972489 5.788610 4.296801 6.344104 6.424781 37 H 6.863831 4.692767 5.909633 5.329514 7.510074 38 H 3.744429 5.590370 5.040451 5.599357 3.221507 39 H 4.668123 7.182934 3.363000 7.318868 4.213457 40 H 4.589898 8.502857 2.156405 9.959576 5.817655 41 H 5.635218 9.353976 2.137014 9.740751 5.274182 42 H 1.077115 6.822265 4.895843 8.238261 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440965 44 H 3.128000 8.504361 5.727429 8.732394 1.077059 45 H 9.000740 2.719392 11.276762 2.156605 9.518158 46 H 7.564459 4.027196 8.791896 2.139454 7.352889 47 H 10.826358 5.055561 13.115511 3.397028 10.980806 48 H 9.685557 5.882182 11.069362 3.398071 9.184648 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015483 6.812536 6.246696 7.051498 34 H 6.926110 6.455734 8.163723 7.767734 8.539673 35 H 6.178036 4.575519 7.103511 5.757177 6.927186 36 H 7.653879 6.268792 8.694723 7.498268 8.630451 37 H 6.517011 5.459043 7.590395 6.699641 7.673562 38 H 6.893155 5.304392 7.759145 6.382732 7.540169 39 H 8.694828 6.926222 9.576348 7.996868 9.269805 40 H 11.122583 10.212832 12.353141 11.537421 12.547659 41 H 11.112821 9.388615 12.037279 10.458559 11.743536 42 H 9.189132 8.637099 10.351261 9.863153 10.662432 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824020 8.501935 10.603467 9.386303 10.405872 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369745 3.318822 0.000000 34 H 9.909650 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970894 2.478216 4.894754 4.821677 1.768294 38 H 8.712996 4.021778 2.544817 3.482209 3.454302 39 H 10.416288 4.278374 4.487960 4.651813 3.448700 40 H 13.900913 4.516143 6.118427 4.701627 6.456239 41 H 12.881491 5.765942 6.551649 6.204198 5.486983 42 H 11.963652 4.685914 3.630386 2.540571 6.708075 43 H 6.614388 5.154724 4.596218 5.166086 5.904498 44 H 11.431874 6.842611 4.767203 5.174685 7.102907 45 H 4.570296 6.834553 5.859159 6.894192 6.664330 46 H 4.584628 5.546045 4.577566 5.998568 3.685744 47 H 2.667699 8.937589 7.673759 8.976694 8.130993 48 H 2.667345 8.015178 6.766106 8.330145 5.952861 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061480 4.608896 2.381229 0.000000 40 H 4.977972 6.181909 5.966548 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206976 6.988946 4.556931 5.337559 4.233706 43 H 6.830314 5.665802 6.565451 8.234395 9.341077 44 H 7.102096 8.264601 3.738402 4.569285 6.585292 45 H 7.989399 6.769439 7.382051 9.192557 11.158769 46 H 5.410853 4.803426 4.449018 5.924444 9.460433 47 H 9.689969 8.521336 8.766929 10.624883 13.251716 48 H 7.718197 7.075915 6.508075 7.981014 11.877244 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392853 7.468761 0.000000 44 H 5.468504 4.156261 9.291871 0.000000 45 H 11.550447 9.158567 2.244479 10.208101 0.000000 46 H 8.378218 8.119796 4.776445 7.796079 4.282053 47 H 13.082082 11.137531 4.688972 11.499883 2.448325 48 H 10.401999 10.321819 6.323700 9.439482 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195452844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797289541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2229 2068. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000836 -0.000003286 -0.000002044 2 9 0.000000407 -0.000003335 -0.000000863 3 9 0.000000064 -0.000000006 -0.000000547 4 8 -0.000000206 0.000001415 0.000000606 5 7 -0.000000609 -0.000001659 0.000002615 6 7 0.000000483 0.000000140 -0.000001664 7 7 -0.000000992 -0.000000328 0.000004209 8 7 -0.000001275 -0.000002085 0.000004944 9 7 -0.000000291 0.000004871 0.000000319 10 6 -0.000000039 -0.000000233 0.000000031 11 6 0.000000383 -0.000000644 -0.000001936 12 6 -0.000000250 -0.000001662 0.000001365 13 6 -0.000000015 -0.000000264 -0.000000065 14 6 0.000000581 0.000000991 -0.000003056 15 6 0.000000161 -0.000001056 -0.000001522 16 6 0.000000317 -0.000001717 -0.000000617 17 6 -0.000000100 0.000001383 0.000000191 18 6 0.000000485 -0.000000681 -0.000000988 19 6 0.000000277 -0.000001704 -0.000000677 20 6 -0.000000076 0.000001506 -0.000000014 21 6 -0.000000215 -0.000003034 0.000003894 22 6 0.000000455 -0.000002444 -0.000001751 23 6 0.000000114 -0.000000065 -0.000000336 24 6 0.000000136 0.000000496 -0.000001006 25 6 -0.000000780 -0.000000543 0.000005141 26 6 0.000000262 -0.000000214 -0.000001036 27 6 -0.000000005 0.000002367 -0.000000560 28 6 0.000000127 0.000000914 -0.000000781 29 6 -0.000000116 0.000003502 -0.000000228 30 6 -0.000000019 0.000002763 -0.000000259 31 6 -0.000000580 0.000003817 0.000000216 32 1 0.000000626 -0.000001803 -0.000002376 33 1 -0.000000268 -0.000001638 0.000001662 34 1 0.000000045 -0.000003176 0.000000792 35 1 0.000000441 0.000002220 -0.000002625 36 1 0.000000619 0.000001337 -0.000003176 37 1 0.000000925 0.000000713 -0.000004423 38 1 -0.000000509 0.000001392 0.000001900 39 1 -0.000000292 0.000002595 0.000000466 40 1 0.000000415 -0.000002922 -0.000001009 41 1 -0.000000242 0.000002754 0.000000227 42 1 -0.000000437 -0.000004213 0.000003102 43 1 0.000000541 -0.000003412 -0.000001767 44 1 -0.000001417 0.000000449 0.000006207 45 1 0.000000395 -0.000001628 -0.000001356 46 1 -0.000000097 0.000002895 -0.000000571 47 1 0.000000099 0.000000340 -0.000000731 48 1 -0.000000366 0.000004897 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000061 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= 1.36D-11 DEPred=-1.14D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00293 0.00362 0.00404 0.00635 Eigenvalues --- 0.00874 0.00987 0.01328 0.01509 0.01605 Eigenvalues --- 0.01807 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02232 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02303 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02514 Eigenvalues --- 0.02548 0.02657 0.02887 0.03289 0.04070 Eigenvalues --- 0.04927 0.05033 0.05195 0.05548 0.05671 Eigenvalues --- 0.05731 0.05775 0.06014 0.06620 0.06686 Eigenvalues --- 0.07632 0.08344 0.08512 0.09320 0.12597 Eigenvalues --- 0.14714 0.15275 0.15482 0.15986 0.15993 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16019 Eigenvalues --- 0.16031 0.16074 0.16102 0.16611 0.17473 Eigenvalues --- 0.18224 0.20236 0.20511 0.21908 0.22139 Eigenvalues --- 0.22577 0.22783 0.23095 0.24023 0.24111 Eigenvalues --- 0.24326 0.24742 0.24773 0.24978 0.25062 Eigenvalues --- 0.25231 0.25877 0.27009 0.27114 0.27933 Eigenvalues --- 0.28552 0.29539 0.30112 0.30719 0.32485 Eigenvalues --- 0.33233 0.33841 0.34294 0.34932 0.35017 Eigenvalues --- 0.35060 0.35125 0.35307 0.35616 0.35912 Eigenvalues --- 0.35947 0.35954 0.35987 0.36027 0.36074 Eigenvalues --- 0.36158 0.36365 0.36507 0.36589 0.37059 Eigenvalues --- 0.37501 0.41865 0.42907 0.43040 0.43365 Eigenvalues --- 0.43745 0.44814 0.45547 0.46433 0.47056 Eigenvalues --- 0.47210 0.47521 0.48033 0.48274 0.48446 Eigenvalues --- 0.48842 0.49965 0.50550 0.50958 0.52701 Eigenvalues --- 0.53528 0.53814 0.55952 0.57130 0.61911 Eigenvalues --- 0.65404 0.66385 1.28811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.48798475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37581 0.62419 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 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2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 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 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.169347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564558 2.599849 2 9 0 -3.557523 -0.954947 1.730063 3 9 0 -6.923279 -0.957163 -1.512504 4 8 0 -0.782778 0.322825 -1.210381 5 7 0 -2.190302 1.985954 0.815395 6 7 0 1.565139 -1.041409 0.233800 7 7 0 -1.982445 2.729209 -0.292493 8 7 0 -3.806076 3.454703 0.810808 9 7 0 8.666787 0.761378 -1.745556 10 6 0 -1.503946 -0.181645 -0.113381 11 6 0 -0.863046 -1.543069 0.272765 12 6 0 -1.380796 0.813996 1.059560 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774476 -2.470805 -0.935618 15 6 0 0.493388 -1.361063 0.887103 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407206 -0.213525 -1.795958 18 6 0 2.658289 -0.932645 1.062057 19 6 0 -5.260554 -0.968892 0.133986 20 6 0 -4.733961 -0.399614 -2.159411 21 6 0 -3.286096 2.421705 1.449380 22 6 0 2.398955 -1.179848 2.382902 23 6 0 -5.637167 -0.774502 -1.182764 24 6 0 3.955668 -0.572923 0.480652 25 6 0 -2.976461 3.597021 -0.247341 26 6 0 5.120972 -0.529095 1.253706 27 6 0 4.036756 -0.264991 -0.881337 28 6 0 6.332996 -0.185592 0.687557 29 6 0 5.244086 0.079136 -1.459173 30 6 0 6.400915 0.121019 -0.675744 31 6 0 7.650899 0.474461 -1.265731 32 1 0 -1.516428 -1.984723 1.025794 33 1 0 -0.338441 1.115717 1.144986 34 1 0 -1.705060 0.377095 1.998839 35 1 0 -0.101384 -2.047777 -1.676931 36 1 0 -1.756114 -2.607135 -1.386215 37 1 0 -0.393858 -3.444493 -0.632658 38 1 0 -1.026621 1.258985 -1.300823 39 1 0 -2.679430 0.074211 -2.539690 40 1 0 -5.971774 -1.258439 0.891827 41 1 0 -5.066947 -0.258640 -3.176645 42 1 0 -3.653561 1.968098 2.354581 43 1 0 3.073662 -1.158547 3.221173 44 1 0 -3.098443 4.356332 -1.001412 45 1 0 5.086148 -0.769622 2.306651 46 1 0 3.136916 -0.298978 -1.476862 47 1 0 7.227901 -0.155400 1.291800 48 1 0 5.297846 0.316122 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075631 4.858653 7 N 5.852346 4.488274 6.284075 2.841197 1.350203 8 N 7.008625 4.511299 5.880416 4.799395 2.183568 9 N 9.328522 12.824175 15.686231 9.474863 11.222051 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445130 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805652 2.977166 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251644 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785913 3.399152 5.780882 4.212627 1.338873 22 C 1.710330 5.996366 10.105831 5.029227 5.791429 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066698 5.110267 6.665797 25 C 6.972076 4.996817 6.157808 4.057099 2.083985 26 C 4.692452 8.701985 12.365239 6.453817 7.744179 27 C 4.963106 8.060306 10.999993 4.866386 6.835342 28 C 6.063484 9.975024 13.459733 7.382067 8.796509 29 C 6.277297 9.418540 12.211533 6.036918 8.004982 30 C 6.748448 10.301267 13.393908 7.206387 8.916865 31 C 8.171240 11.689599 14.646402 8.435222 10.171771 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184657 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910479 2.510323 5.181337 36 H 4.820729 3.960554 5.425675 3.092405 5.111954 37 H 3.909473 4.667876 7.042321 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648145 2.990559 5.848295 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058487 6.586726 44 H 7.925317 5.990109 6.566872 4.655658 3.121571 45 H 4.421454 8.664863 12.603469 6.928726 7.922358 46 H 4.892311 7.451858 10.081766 3.977645 6.233346 47 H 6.760438 10.823896 14.448628 8.405986 9.670310 48 H 7.097879 9.900857 12.327847 6.218348 8.362489 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926569 13.013889 0.000000 10 C 3.206090 2.955353 4.401926 10.343940 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578120 2.420345 3.594050 10.431940 1.543457 13 C 4.636085 3.281087 4.147203 11.760143 1.526418 14 C 2.980690 5.377076 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505272 4.074044 4.245449 12.876854 2.557954 17 C 5.434108 3.598615 4.517767 12.113393 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389744 19 C 6.826808 4.960225 4.705506 14.159708 3.846174 20 C 6.768901 4.565715 4.953678 13.457311 3.829718 21 C 6.083196 2.197313 1.321075 12.483418 3.520755 22 C 2.309340 6.452529 7.902717 7.752306 4.739248 23 C 7.345142 5.140580 5.021294 14.397179 4.310287 24 C 2.448478 6.838349 8.750740 5.378755 5.505757 25 C 6.509429 1.320305 1.352107 12.076869 4.057655 26 C 3.734517 7.966543 9.785652 4.820134 6.773418 27 C 2.820504 6.748537 8.843613 4.820528 5.594290 28 C 4.865263 8.865841 10.773473 3.501909 7.877765 29 C 4.201955 7.785036 9.922333 3.501764 6.885862 30 C 5.056009 8.788075 10.840015 2.586259 7.930616 31 C 6.448482 9.941449 12.018990 1.159561 9.250382 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017792 2.715225 4.196072 9.464403 2.150590 34 H 3.977653 3.295388 3.911184 11.033739 2.194109 35 H 2.727814 5.317392 7.084552 9.207436 2.809683 36 H 4.013312 5.451974 6.765732 10.959602 2.750763 37 H 3.219198 6.383879 7.831075 10.051029 3.485416 38 H 3.790000 2.022841 4.123776 9.716356 1.926985 39 H 5.191649 3.547491 4.891103 11.394714 2.708172 40 H 7.568696 5.763565 5.187534 15.010760 4.704404 41 H 7.498562 5.172980 5.592718 13.845718 4.699414 42 H 6.386679 3.221632 2.148601 13.040639 3.915748 43 H 3.348696 7.281807 8.626860 7.722536 5.747006 44 H 7.239500 2.096557 2.144254 12.324694 4.891243 45 H 4.094885 8.304359 9.957616 5.620082 7.044970 46 H 2.438862 6.064694 8.217584 5.637022 4.838434 47 H 5.828486 9.780666 11.619503 3.483735 8.844228 48 H 4.828515 7.984432 10.186859 3.483564 7.229438 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473607 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544053 6.993836 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641880 8.275834 6.581769 4.716047 27 C 5.193602 5.855012 7.017619 5.293064 4.109040 28 C 7.334700 7.787179 9.377775 7.640227 5.960082 29 C 6.551963 7.125525 8.283538 6.557393 5.490748 30 C 7.512256 8.002907 9.385550 7.633566 6.287919 31 C 8.883955 9.332404 10.683364 8.931434 7.696350 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758213 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334652 6.773806 8.533730 6.910373 4.843383 46 H 4.539676 5.299233 6.185948 4.506526 3.701972 47 H 8.272091 8.666218 10.353245 8.623256 6.853544 48 H 7.011935 7.589932 8.540384 6.864733 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182263 6.836475 4.138223 4.804115 22 C 6.631673 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083481 25 C 4.525716 4.135701 7.347300 5.119576 4.766331 26 C 9.090076 9.062553 2.502876 10.450994 10.430045 27 C 8.091661 7.500117 2.474411 9.379037 8.864371 28 C 10.282301 10.051874 3.768529 11.633160 11.429286 29 C 9.407507 8.662790 3.750553 10.676328 10.014038 30 C 10.429312 9.877552 4.258803 11.740248 11.245345 31 C 11.772175 11.092166 5.685481 13.067061 12.447787 32 H 2.762475 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202745 35 H 4.557934 3.782474 4.044919 5.573190 4.940648 36 H 3.381486 2.936557 5.318356 4.156435 3.786628 37 H 4.560223 4.568664 4.300819 5.513717 5.517133 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695439 7.065718 4.017385 5.210513 43 H 7.544016 8.250232 2.210283 8.889648 9.512394 44 H 5.393262 4.648681 8.085243 5.858487 5.160901 45 H 9.206337 9.448688 2.733146 10.574234 10.794311 46 H 7.338018 6.552455 2.660211 8.576778 7.901057 47 H 11.206766 11.074436 4.640932 12.568365 12.452174 48 H 9.750050 8.750483 4.615133 10.960451 10.063480 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761455 8.800996 0.000000 24 C 7.896162 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202363 8.122366 0.000000 26 C 8.912032 3.017936 11.033321 1.399094 9.211211 27 C 8.140930 3.764918 9.692020 1.398718 8.031333 28 C 9.995264 4.397661 12.129704 2.417545 10.091987 29 C 9.311892 4.943819 10.918185 2.418290 9.023384 30 C 10.180741 5.202235 12.081988 2.792497 10.010060 31 C 11.435972 6.605465 13.346890 4.219194 11.123322 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780925 6.088336 4.661783 3.880025 34 H 2.642349 4.406190 5.187508 5.937278 4.126707 35 H 6.316050 4.846363 5.701783 4.825975 6.494117 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692762 5.909633 5.329517 7.510076 38 H 3.744431 5.590376 5.040450 5.599353 3.221508 39 H 4.668131 7.182936 3.363000 7.318865 4.213465 40 H 4.589900 8.502857 2.156405 9.959573 5.817653 41 H 5.635228 9.353977 2.137014 9.740749 5.274190 42 H 1.077115 6.822266 4.895851 8.238250 3.143541 43 H 7.510258 1.076282 9.768351 2.937915 8.440972 44 H 3.128000 8.504367 5.727431 8.732386 1.077059 45 H 9.000775 2.719394 11.276769 2.156605 9.518199 46 H 7.564397 4.027194 8.791880 2.139454 7.352817 47 H 10.826377 5.055563 13.115515 3.397027 10.980830 48 H 9.685497 5.882180 11.069346 3.398071 9.184576 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702843 5.015445 6.812542 6.246660 7.051482 34 H 6.926119 6.455707 8.163727 7.767707 8.539660 35 H 6.178028 4.575533 7.103505 5.757189 6.927188 36 H 7.653871 6.268803 8.694718 7.498279 8.630453 37 H 6.516998 5.459067 7.590387 6.699664 7.673569 38 H 6.893167 5.304363 7.759152 6.382703 7.540158 39 H 8.694832 6.926208 9.576349 7.996853 9.269798 40 H 11.122585 10.212821 12.353141 11.537410 12.547653 41 H 11.112824 9.388604 12.037280 10.458547 11.743530 42 H 9.189142 8.637061 10.351264 9.863114 10.662412 43 H 2.908370 4.307735 4.241358 5.305492 5.281464 44 H 9.824039 8.501889 10.603478 9.386254 10.405851 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369726 3.318823 0.000000 34 H 9.909635 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970902 2.478217 4.894753 4.821676 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454301 39 H 10.416279 4.278371 4.487961 4.651815 3.448697 40 H 13.900906 4.516142 6.118426 4.701626 6.456241 41 H 12.881484 5.765939 6.551650 6.204199 5.486982 42 H 11.963629 4.685915 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596224 5.166089 5.904496 44 H 11.431848 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859193 6.894216 6.664315 46 H 4.584629 5.546047 4.577505 5.998526 3.685772 47 H 2.667699 8.937588 7.673775 8.976706 8.130982 48 H 2.667345 8.015180 6.766055 8.330107 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977976 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556932 5.337567 4.233710 43 H 6.830313 5.665797 6.565458 8.234398 9.341078 44 H 7.102098 8.264602 3.738403 4.569292 6.585289 45 H 7.989384 6.769411 7.382077 9.192566 11.158777 46 H 5.410874 4.803469 4.448964 5.924421 9.460417 47 H 9.689959 8.521319 8.766945 10.624888 13.251720 48 H 7.718214 7.075950 6.508030 7.980992 11.877228 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468762 0.000000 44 H 5.468511 4.156261 9.291878 0.000000 45 H 11.550453 9.158598 2.244485 10.208145 0.000000 46 H 8.378202 8.119739 4.776441 7.796004 4.282053 47 H 13.082085 11.137547 4.688975 11.499910 2.448325 48 H 10.401983 10.321764 6.323697 9.439406 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197627037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799463780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000576 -0.000003280 -0.000002008 2 9 0.000000406 -0.000003345 -0.000000814 3 9 0.000000135 0.000000004 -0.000000517 4 8 -0.000000228 0.000001346 0.000000640 5 7 -0.000000604 -0.000001754 0.000003096 6 7 0.000000129 0.000000079 -0.000001285 7 7 -0.000000737 -0.000000159 0.000003811 8 7 -0.000000881 -0.000002335 0.000005115 9 7 -0.000000416 0.000004825 0.000000375 10 6 0.000000052 -0.000000319 0.000000020 11 6 0.000000480 -0.000000616 -0.000001793 12 6 -0.000000122 -0.000001879 0.000001327 13 6 0.000000057 -0.000000196 -0.000000129 14 6 0.000000618 0.000001021 -0.000003096 15 6 0.000000633 -0.000000972 -0.000001856 16 6 0.000000218 -0.000001743 -0.000000532 17 6 -0.000000148 0.000001403 0.000000124 18 6 0.000000231 -0.000000640 -0.000001558 19 6 0.000000266 -0.000001713 -0.000000687 20 6 -0.000000105 0.000001498 0.000000032 21 6 -0.000000703 -0.000002778 0.000003649 22 6 0.000000546 -0.000002494 -0.000001552 23 6 0.000000071 -0.000000062 -0.000000426 24 6 0.000000218 0.000000510 -0.000000985 25 6 -0.000001190 -0.000000476 0.000005248 26 6 0.000000273 -0.000000183 -0.000000992 27 6 -0.000000021 0.000002346 -0.000000651 28 6 0.000000093 0.000000938 -0.000000736 29 6 -0.000000126 0.000003446 -0.000000184 30 6 -0.000000101 0.000002764 -0.000000334 31 6 -0.000000349 0.000003883 0.000000122 32 1 0.000000634 -0.000001811 -0.000002386 33 1 -0.000000256 -0.000001620 0.000001649 34 1 0.000000034 -0.000003155 0.000000777 35 1 0.000000404 0.000002189 -0.000002576 36 1 0.000000607 0.000001330 -0.000003186 37 1 0.000000907 0.000000734 -0.000004430 38 1 -0.000000519 0.000001448 0.000001903 39 1 -0.000000273 0.000002607 0.000000474 40 1 0.000000416 -0.000002929 -0.000001011 41 1 -0.000000237 0.000002760 0.000000243 42 1 -0.000000359 -0.000004189 0.000003030 43 1 0.000000643 -0.000003405 -0.000001628 44 1 -0.000001365 0.000000424 0.000006204 45 1 0.000000391 -0.000001594 -0.000001337 46 1 -0.000000073 0.000002855 -0.000000534 47 1 0.000000130 0.000000379 -0.000000706 48 1 -0.000000353 0.000004857 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000033 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= -2.05D-11 DEPred=-2.17D-11 R= 9.43D-01 Trust test= 9.43D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00155 0.00265 0.00349 0.00390 0.00630 Eigenvalues --- 0.00873 0.00986 0.01327 0.01493 0.01606 Eigenvalues --- 0.01800 0.01875 0.01968 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02207 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02287 0.02299 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02514 Eigenvalues --- 0.02548 0.02657 0.02887 0.03289 0.04075 Eigenvalues --- 0.04946 0.05042 0.05200 0.05538 0.05673 Eigenvalues --- 0.05684 0.05750 0.06006 0.06641 0.06689 Eigenvalues --- 0.07635 0.08345 0.08526 0.09342 0.12576 Eigenvalues --- 0.14766 0.15317 0.15473 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16008 0.16013 0.16021 Eigenvalues --- 0.16034 0.16075 0.16102 0.16568 0.17473 Eigenvalues --- 0.18272 0.20274 0.20551 0.21940 0.22159 Eigenvalues --- 0.22619 0.22837 0.23101 0.24054 0.24139 Eigenvalues --- 0.24316 0.24766 0.24804 0.24971 0.25060 Eigenvalues --- 0.25243 0.25880 0.27035 0.27138 0.27970 Eigenvalues --- 0.28576 0.29538 0.30098 0.30706 0.32574 Eigenvalues --- 0.33338 0.33827 0.34320 0.34936 0.35016 Eigenvalues --- 0.35062 0.35135 0.35299 0.35616 0.35916 Eigenvalues --- 0.35945 0.35953 0.35987 0.36027 0.36070 Eigenvalues --- 0.36155 0.36371 0.36533 0.36592 0.37074 Eigenvalues --- 0.37489 0.41856 0.42885 0.43044 0.43394 Eigenvalues --- 0.43760 0.44864 0.45628 0.46436 0.47056 Eigenvalues --- 0.47210 0.47529 0.48051 0.48316 0.48459 Eigenvalues --- 0.48826 0.50034 0.50560 0.50870 0.52817 Eigenvalues --- 0.53499 0.53795 0.55979 0.57132 0.61949 Eigenvalues --- 0.65413 0.66443 1.28868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.48166604D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55238838D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 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-0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.449646D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564546 2.599844 2 9 0 -3.557524 -0.954966 1.730057 3 9 0 -6.923276 -0.957162 -1.512514 4 8 0 -0.782780 0.322841 -1.210372 5 7 0 -2.190312 1.985951 0.815413 6 7 0 1.565142 -1.041407 0.233793 7 7 0 -1.982454 2.729216 -0.292468 8 7 0 -3.806096 3.454689 0.810827 9 7 0 8.666802 0.761343 -1.745560 10 6 0 -1.503948 -0.181639 -0.113378 11 6 0 -0.863043 -1.543064 0.272759 12 6 0 -1.380803 0.813994 1.059571 13 6 0 -2.968588 -0.394118 -0.487054 14 6 0 -0.774473 -2.470791 -0.935631 15 6 0 0.493390 -1.361058 0.887097 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407206 -0.213508 -1.795957 18 6 0 2.658291 -0.932639 1.062051 19 6 0 -5.260553 -0.968902 0.133978 20 6 0 -4.733960 -0.399598 -2.159413 21 6 0 -3.286114 2.421689 1.449394 22 6 0 2.398955 -1.179837 2.382897 23 6 0 -5.637166 -0.774499 -1.182770 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976476 3.597022 -0.247315 26 6 0 5.120966 -0.529043 1.253714 27 6 0 4.036774 -0.265051 -0.881355 28 6 0 6.332993 -0.185548 0.687565 29 6 0 5.244107 0.079066 -1.459191 30 6 0 6.400924 0.121002 -0.675749 31 6 0 7.650911 0.474434 -1.265736 32 1 0 -1.516424 -1.984724 1.025786 33 1 0 -0.338449 1.115719 1.145000 34 1 0 -1.705067 0.377085 1.998846 35 1 0 -0.101382 -2.047757 -1.676941 36 1 0 -1.756110 -2.607121 -1.386228 37 1 0 -0.393851 -3.444481 -0.632677 38 1 0 -1.026623 1.259002 -1.300807 39 1 0 -2.679431 0.074238 -2.539685 40 1 0 -5.971773 -1.258458 0.891815 41 1 0 -5.066945 -0.258615 -3.176646 42 1 0 -3.653581 1.968073 2.354588 43 1 0 3.073661 -1.158536 3.221169 44 1 0 -3.098457 4.356339 -1.001381 45 1 0 5.086131 -0.769518 2.306670 46 1 0 3.136943 -0.299077 -1.476890 47 1 0 7.227889 -0.155315 1.291819 48 1 0 5.297876 0.316005 -2.511873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518749 4.240062 6.279760 0.000000 5 N 4.941244 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337414 8.666599 3.075634 4.858664 7 N 5.852332 4.488280 6.284077 2.841198 1.350203 8 N 7.008614 4.511300 5.880404 4.799391 2.183568 9 N 9.328522 12.824188 15.686239 9.474878 11.222084 10 C 3.786705 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344833 2.384895 3.809208 12 C 3.543429 2.883902 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411426 2.822563 14 C 3.954066 4.141135 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977163 4.290672 16 C 5.210127 1.351995 3.580547 3.719840 3.282612 17 C 6.196997 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251647 9.921463 4.310581 5.664623 19 C 6.520859 2.334089 2.340026 4.850395 4.315309 20 C 7.351500 4.101269 2.349992 4.127277 4.583729 21 C 5.785903 3.399152 5.780871 4.212624 1.338873 22 C 1.710329 5.996367 10.105830 5.029221 5.791424 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625950 11.066700 5.110271 6.665811 25 C 6.972063 4.996821 6.157805 4.057098 2.083985 26 C 4.692451 8.701983 12.365236 6.453808 7.744165 27 C 4.963108 8.060324 11.000004 4.866413 6.835395 28 C 6.063483 9.975025 13.459732 7.382062 8.796504 29 C 6.277298 9.418558 12.211545 6.036945 8.005037 30 C 6.748449 10.301277 13.393914 7.206398 8.916891 31 C 8.171240 11.689610 14.646409 8.435235 10.171801 32 H 2.788485 2.392173 6.060768 3.295982 4.032945 33 H 3.236943 3.872011 7.397240 2.524651 2.072517 34 H 3.184647 2.297435 6.429586 3.339557 2.055341 35 H 4.386744 4.974611 6.910476 2.510324 5.181337 36 H 4.820733 3.960548 5.425672 3.092406 5.111953 37 H 3.909483 4.667872 7.042319 3.831150 5.900324 38 H 5.131467 4.526948 6.302913 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938880 2.573587 2.603255 5.817675 4.983119 41 H 8.298857 5.180636 2.589067 4.749568 5.408292 42 H 5.648138 2.990556 5.848280 4.863870 2.123803 43 H 2.442527 6.799815 11.062869 6.058480 6.586720 44 H 7.925304 5.990113 6.566871 4.655657 3.121571 45 H 4.421452 8.664852 12.603462 6.928705 7.922316 46 H 4.892314 7.451885 10.081783 3.977693 6.233430 47 H 6.760436 10.823892 14.448623 8.405975 9.670289 48 H 7.097881 9.900882 12.327865 6.218387 8.362567 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589553 10.926603 13.013931 0.000000 10 C 3.206094 2.955354 4.401923 10.343954 0.000000 11 C 2.479771 4.452521 5.824827 10.010088 1.553492 12 C 3.578130 2.420345 3.594050 10.431965 1.543457 13 C 4.636088 3.281089 4.147196 11.760154 1.526418 14 C 2.980686 5.377077 6.881292 10.012010 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074049 4.245445 12.876865 2.557954 17 C 5.434110 3.598615 4.517755 12.113404 2.540567 18 C 1.375796 6.064686 7.816653 6.845032 4.389746 19 C 6.826810 4.960229 4.705500 14.159718 3.846174 20 C 6.768902 4.565714 4.953664 13.457320 3.829718 21 C 6.083207 2.197313 1.321075 12.483456 3.520751 22 C 2.309340 6.452520 7.902714 7.752306 4.739244 23 C 7.345143 5.140582 5.021283 14.397188 4.310287 24 C 2.448479 6.838360 8.750756 5.378755 5.505762 25 C 6.509438 1.320305 1.352107 12.076909 4.057654 26 C 3.734519 7.966523 9.785638 4.820134 6.773412 27 C 2.820505 6.748594 8.843673 4.820528 5.594313 28 C 4.865265 8.865831 10.773469 3.501909 7.877763 29 C 4.201956 7.785096 9.922398 3.501764 6.885885 30 C 5.056011 8.788101 10.840048 2.586259 7.930627 31 C 6.448484 9.941479 12.019029 1.159561 9.250394 32 H 3.318607 4.916931 5.905593 10.905014 2.132831 33 H 3.017805 2.715223 4.196073 9.464432 2.150590 34 H 3.977662 3.295389 3.911184 11.033761 2.194109 35 H 2.727810 5.317393 7.084547 9.207431 2.809683 36 H 4.013309 5.451975 6.765725 10.959597 2.750763 37 H 3.219191 6.383881 7.831070 10.051015 3.485415 38 H 3.790004 2.022842 4.123774 9.716376 1.926986 39 H 5.191651 3.547488 4.891089 11.394724 2.708172 40 H 7.568698 5.763570 5.187530 15.010770 4.704404 41 H 7.498563 5.172979 5.592701 13.845726 4.699414 42 H 6.386691 3.221632 2.148601 13.040677 3.915743 43 H 3.348696 7.281796 8.626857 7.722536 5.747002 44 H 7.239508 2.096557 2.144254 12.324736 4.891243 45 H 4.094888 8.304310 9.957569 5.620081 7.044954 46 H 2.438862 6.064786 8.217676 5.637022 4.838473 47 H 5.828488 9.780639 11.619479 3.483735 8.844220 48 H 4.828515 7.984520 10.186952 3.483564 7.229470 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839032 4.483953 17 C 3.538371 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400570 5.861015 4.259168 2.213808 19 C 4.437005 4.368971 2.443187 4.850222 5.816256 20 C 4.712427 4.803990 2.431738 4.633036 6.126240 21 C 4.793225 2.523263 3.432116 5.994418 5.376803 22 C 3.901955 4.473603 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155993 6.497085 24 C 4.919798 5.544065 6.993840 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157062 26 C 6.148079 6.641870 8.275830 6.581779 4.716048 27 C 5.193603 5.855055 7.017637 5.293046 4.109041 28 C 7.334702 7.787176 9.377773 7.640233 5.960083 29 C 6.551965 7.125567 8.283557 6.557377 5.490749 30 C 7.512257 8.002928 9.385559 7.633561 6.287920 31 C 8.883957 9.332428 10.683375 8.931428 7.696351 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015019 35 H 2.153178 4.161134 3.517275 1.086992 2.720220 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756101 3.736586 39 H 3.718167 3.897219 2.125150 3.560762 4.885663 40 H 5.153964 5.039862 3.415769 5.641031 6.465979 41 H 5.587575 5.716964 3.413997 5.323645 6.974720 42 H 4.944613 2.859107 3.758203 6.230435 5.516704 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011159 45 H 6.334655 6.773773 8.533717 6.910392 4.843385 46 H 4.539677 5.299300 6.185977 4.506492 3.701973 47 H 8.272092 8.666202 10.353239 8.623268 6.853545 48 H 7.011936 7.589991 8.540410 6.864707 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410683 4.182251 6.836484 4.138216 4.804102 22 C 6.631672 7.218595 1.368574 7.985624 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715185 1.466500 9.231240 9.083483 25 C 4.525717 4.135694 7.347304 5.119576 4.766324 26 C 9.090072 9.062548 2.502876 10.450991 10.430040 27 C 8.091677 7.500133 2.474412 9.379051 8.864384 28 C 10.282300 10.051872 3.768529 11.633160 11.429284 29 C 9.407524 8.662807 3.750553 10.676343 10.014052 30 C 10.429321 9.877560 4.258804 11.740256 11.245351 31 C 11.772186 11.092175 5.685481 13.067070 12.447796 32 H 2.762476 3.830731 4.305397 3.980668 4.796942 33 H 4.117804 4.453464 3.630854 5.440121 5.704020 34 H 2.948165 4.200787 4.651006 4.234489 5.202744 35 H 4.557931 3.782474 4.044918 5.573186 4.940646 36 H 3.381481 2.936559 5.318355 4.156429 3.786629 37 H 4.560219 4.568666 4.300817 5.513713 5.517135 38 H 3.949354 2.842646 4.895405 4.994830 4.151205 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353138 4.695426 7.065729 4.017374 5.210498 43 H 7.544015 8.250229 2.210283 8.889648 9.512392 44 H 5.393264 4.648675 8.085245 5.858489 5.160896 45 H 9.206326 9.448676 2.733147 10.574224 10.794301 46 H 7.338043 6.552481 2.660212 8.576800 7.901079 47 H 11.206760 11.074430 4.640932 12.568361 12.452168 48 H 9.750074 8.750508 4.615134 10.960472 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761444 8.800995 0.000000 24 C 7.896179 2.531850 9.738076 0.000000 25 C 2.087128 7.657131 5.202360 8.122380 0.000000 26 C 8.912020 3.017935 11.033317 1.399095 9.211192 27 C 8.140986 3.764920 9.692033 1.398718 8.031394 28 C 9.995263 4.397660 12.129703 2.417545 10.091979 29 C 9.311950 4.943821 10.918199 2.418290 9.023449 30 C 10.180772 5.202235 12.081995 2.792497 10.010090 31 C 11.436007 6.605465 13.346898 4.219194 11.123358 32 H 4.767360 4.221349 4.829377 5.677516 5.908336 33 H 3.238355 3.780919 6.088336 4.661798 3.880025 34 H 2.642350 4.406188 5.187508 5.937290 4.126708 35 H 6.316046 4.846365 5.701780 4.825972 6.494115 36 H 5.972486 5.788610 4.296799 6.344103 6.424780 37 H 6.863829 4.692768 5.909632 5.329511 7.510074 38 H 3.744429 5.590367 5.040452 5.599357 3.221507 39 H 4.668119 7.182932 3.363000 7.318867 4.213455 40 H 4.589895 8.502858 2.156405 9.959577 5.817655 41 H 5.635213 9.353975 2.137014 9.740750 5.274181 42 H 1.077115 6.822268 4.895837 8.238268 3.143541 43 H 7.510256 1.076282 9.768350 2.937915 8.440964 44 H 3.128000 8.504359 5.727429 8.732398 1.077059 45 H 9.000735 2.719391 11.276760 2.156605 9.518148 46 H 7.564480 4.027197 8.791900 2.139454 7.352913 47 H 10.826358 5.055561 13.115510 3.397028 10.980802 48 H 9.685579 5.882182 11.069366 3.398071 9.184672 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015498 6.812538 6.246710 7.051507 34 H 6.926111 6.455744 8.163725 7.767744 8.539680 35 H 6.178037 4.575514 7.103512 5.757173 6.927184 36 H 7.653880 6.268788 8.694724 7.498264 8.630449 37 H 6.517013 5.459034 7.590396 6.699633 7.673558 38 H 6.893151 5.304401 7.759143 6.382742 7.540173 39 H 8.694826 6.926224 9.576346 7.996871 9.269806 40 H 11.122583 10.212835 12.353141 11.537424 12.547661 41 H 11.112819 9.388616 12.037278 10.458560 11.743536 42 H 9.189134 8.637114 10.351266 9.863169 10.662443 43 H 2.908367 4.307738 4.241355 5.305494 5.281464 44 H 9.824018 8.501951 10.603468 9.386321 10.405882 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369753 3.318823 0.000000 34 H 9.909657 2.561362 1.772647 0.000000 35 H 8.162633 3.051402 4.245837 4.686478 0.000000 36 H 9.899624 2.502526 4.719789 4.512961 1.770743 37 H 8.970889 2.478217 4.894755 4.821677 1.768294 38 H 8.713001 4.021778 2.544816 3.482209 3.454302 39 H 10.416289 4.278375 4.487959 4.651813 3.448699 40 H 13.900915 4.516143 6.118427 4.701627 6.456237 41 H 12.881491 5.765943 6.551648 6.204198 5.486982 42 H 11.963664 4.685911 3.630387 2.540572 6.708073 43 H 6.614388 5.154724 4.596217 5.166086 5.904498 44 H 11.431885 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834554 5.859153 6.894188 6.664334 46 H 4.584628 5.546045 4.577587 5.998582 3.685735 47 H 2.667699 8.937590 7.673757 8.976693 8.130995 48 H 2.667345 8.015178 6.766124 8.330158 5.952854 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061481 4.608897 2.381230 0.000000 40 H 4.977969 6.181907 5.966549 4.938703 0.000000 41 H 4.436520 6.201559 4.705968 2.493339 4.286114 42 H 6.206972 6.988944 4.556930 5.337555 4.233701 43 H 6.830315 5.665803 6.565447 8.234394 9.341079 44 H 7.102097 8.264601 3.738402 4.569284 6.585293 45 H 7.989402 6.769446 7.382043 9.192553 11.158768 46 H 5.410846 4.803412 4.449033 5.924449 9.460437 47 H 9.689970 8.521339 8.766925 10.624881 13.251716 48 H 7.718191 7.075902 6.508089 7.981019 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392852 7.468764 0.000000 44 H 5.468503 4.156261 9.291869 0.000000 45 H 11.550444 9.158563 2.244477 10.208090 0.000000 46 H 8.378221 8.119816 4.776446 7.796103 4.282053 47 H 13.082079 11.137533 4.688971 11.499879 2.448325 48 H 10.402002 10.321840 6.323700 9.439508 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194579506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796416177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3329 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3037 371. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000686 -0.000003236 -0.000002075 2 9 0.000000408 -0.000003344 -0.000000847 3 9 0.000000099 0.000000000 -0.000000531 4 8 -0.000000165 0.000001411 0.000000584 5 7 -0.000000559 -0.000001831 0.000002737 6 7 0.000000489 0.000000176 -0.000001472 7 7 -0.000000862 -0.000000146 0.000004068 8 7 -0.000000975 -0.000002070 0.000004931 9 7 -0.000000374 0.000004851 0.000000355 10 6 0.000000019 -0.000000278 0.000000021 11 6 0.000000401 -0.000000615 -0.000001892 12 6 -0.000000180 -0.000001744 0.000001384 13 6 0.000000012 -0.000000228 -0.000000104 14 6 0.000000584 0.000000968 -0.000003081 15 6 0.000000272 -0.000001086 -0.000001589 16 6 0.000000230 -0.000001753 -0.000000519 17 6 -0.000000137 0.000001391 0.000000122 18 6 0.000000400 -0.000000658 -0.000001167 19 6 0.000000269 -0.000001699 -0.000000698 20 6 -0.000000112 0.000001489 0.000000022 21 6 -0.000000432 -0.000002870 0.000003806 22 6 0.000000566 -0.000002477 -0.000001739 23 6 0.000000121 -0.000000056 -0.000000396 24 6 0.000000155 0.000000493 -0.000000970 25 6 -0.000001126 -0.000000606 0.000005212 26 6 0.000000231 -0.000000204 -0.000001050 27 6 -0.000000045 0.000002349 -0.000000559 28 6 0.000000070 0.000000883 -0.000000614 29 6 -0.000000238 0.000003468 -0.000000260 30 6 -0.000000111 0.000002749 -0.000000251 31 6 -0.000000268 0.000003893 0.000000073 32 1 0.000000609 -0.000001807 -0.000002366 33 1 -0.000000251 -0.000001626 0.000001668 34 1 0.000000020 -0.000003191 0.000000792 35 1 0.000000432 0.000002221 -0.000002615 36 1 0.000000609 0.000001333 -0.000003181 37 1 0.000000919 0.000000721 -0.000004424 38 1 -0.000000536 0.000001406 0.000001901 39 1 -0.000000277 0.000002598 0.000000476 40 1 0.000000422 -0.000002923 -0.000001006 41 1 -0.000000240 0.000002756 0.000000238 42 1 -0.000000436 -0.000004236 0.000003123 43 1 0.000000564 -0.000003412 -0.000001754 44 1 -0.000001378 0.000000411 0.000006224 45 1 0.000000399 -0.000001613 -0.000001357 46 1 -0.000000071 0.000002885 -0.000000555 47 1 0.000000132 0.000000358 -0.000000728 48 1 -0.000000344 0.000004898 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000033 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= -1.18D-11 DEPred=-9.45D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00143 0.00299 0.00363 0.00385 0.00634 Eigenvalues --- 0.00874 0.00987 0.01324 0.01500 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02243 0.02246 0.02257 0.02286 0.02302 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04072 Eigenvalues --- 0.04937 0.05034 0.05193 0.05550 0.05672 Eigenvalues --- 0.05732 0.05772 0.06018 0.06627 0.06661 Eigenvalues --- 0.07633 0.08327 0.08491 0.09314 0.12572 Eigenvalues --- 0.14729 0.15275 0.15466 0.15987 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16583 0.17472 Eigenvalues --- 0.18242 0.20285 0.20553 0.21906 0.22141 Eigenvalues --- 0.22594 0.22790 0.23086 0.24030 0.24118 Eigenvalues --- 0.24323 0.24760 0.24786 0.24974 0.25061 Eigenvalues --- 0.25241 0.25872 0.27035 0.27119 0.27948 Eigenvalues --- 0.28568 0.29540 0.30113 0.30723 0.32479 Eigenvalues --- 0.33277 0.33853 0.34302 0.34931 0.35014 Eigenvalues --- 0.35058 0.35125 0.35302 0.35615 0.35909 Eigenvalues --- 0.35945 0.35953 0.35986 0.36026 0.36071 Eigenvalues --- 0.36154 0.36361 0.36527 0.36587 0.37060 Eigenvalues --- 0.37448 0.41846 0.42863 0.43021 0.43364 Eigenvalues --- 0.43733 0.44853 0.45552 0.46450 0.47059 Eigenvalues --- 0.47224 0.47526 0.48071 0.48304 0.48464 Eigenvalues --- 0.48787 0.50009 0.50578 0.50884 0.52687 Eigenvalues --- 0.53508 0.53793 0.55964 0.57132 0.61925 Eigenvalues --- 0.65415 0.66432 1.28819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.77775467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43009476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003173 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31001 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02673 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01148 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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-0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.005310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564560 2.599848 2 9 0 -3.557522 -0.954947 1.730063 3 9 0 -6.923279 -0.957163 -1.512503 4 8 0 -0.782779 0.322824 -1.210381 5 7 0 -2.190301 1.985954 0.815395 6 7 0 1.565139 -1.041409 0.233799 7 7 0 -1.982444 2.729209 -0.292493 8 7 0 -3.806073 3.454704 0.810809 9 7 0 8.666787 0.761380 -1.745554 10 6 0 -1.503946 -0.181646 -0.113382 11 6 0 -0.863046 -1.543070 0.272764 12 6 0 -1.380795 0.813995 1.059560 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774477 -2.470806 -0.935619 15 6 0 0.493388 -1.361064 0.887102 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407207 -0.213525 -1.795958 18 6 0 2.658289 -0.932646 1.062056 19 6 0 -5.260554 -0.968892 0.133987 20 6 0 -4.733962 -0.399614 -2.159410 21 6 0 -3.286095 2.421705 1.449381 22 6 0 2.398954 -1.179850 2.382901 23 6 0 -5.637167 -0.774502 -1.182762 24 6 0 3.955668 -0.572923 0.480652 25 6 0 -2.976459 3.597023 -0.247340 26 6 0 5.120971 -0.529093 1.253706 27 6 0 4.036757 -0.264993 -0.881337 28 6 0 6.332995 -0.185589 0.687558 29 6 0 5.244087 0.079134 -1.459173 30 6 0 6.400914 0.121020 -0.675743 31 6 0 7.650898 0.474462 -1.265730 32 1 0 -1.516429 -1.984723 1.025793 33 1 0 -0.338440 1.115717 1.144984 34 1 0 -1.705059 0.377095 1.998839 35 1 0 -0.101385 -2.047777 -1.676933 36 1 0 -1.756115 -2.607136 -1.386216 37 1 0 -0.393858 -3.444494 -0.632659 38 1 0 -1.026621 1.258984 -1.300824 39 1 0 -2.679432 0.074210 -2.539690 40 1 0 -5.971773 -1.258438 0.891829 41 1 0 -5.066948 -0.258641 -3.176645 42 1 0 -3.653559 1.968099 2.354581 43 1 0 3.073661 -1.158549 3.221173 44 1 0 -3.098441 4.356334 -1.001411 45 1 0 5.086146 -0.769618 2.306652 46 1 0 3.136917 -0.298982 -1.476863 47 1 0 7.227899 -0.155395 1.291802 48 1 0 5.297847 0.316119 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518758 4.240061 6.279761 0.000000 5 N 4.941256 3.369690 6.040044 2.975044 0.000000 6 N 2.557699 5.337410 8.666597 3.075631 4.858653 7 N 5.852346 4.488275 6.284076 2.841198 1.350203 8 N 7.008625 4.511300 5.880419 4.799395 2.183568 9 N 9.328522 12.824174 15.686232 9.474863 11.222049 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290671 16 C 5.210128 1.351995 3.580547 3.719839 3.282610 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251643 9.921462 4.310582 5.664617 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583733 21 C 5.785913 3.399152 5.780884 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029228 5.791429 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625942 11.066698 5.110267 6.665796 25 C 6.972076 4.996817 6.157811 4.057100 2.083985 26 C 4.692452 8.701983 12.365238 6.453817 7.744177 27 C 4.963106 8.060305 10.999993 4.866386 6.835342 28 C 6.063484 9.975022 13.459733 7.382066 8.796506 29 C 6.277297 9.418539 12.211533 6.036919 8.004982 30 C 6.748448 10.301266 13.393908 7.206386 8.916863 31 C 8.171240 11.689597 14.646402 8.435222 10.171769 32 H 2.788484 2.392175 6.060764 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072517 34 H 3.184656 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910479 2.510322 5.181337 36 H 4.820729 3.960555 5.425675 3.092405 5.111954 37 H 3.909473 4.667877 7.042321 3.831149 5.900324 38 H 5.131479 4.526945 6.302912 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329413 3.892378 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749569 5.408298 42 H 5.648145 2.990559 5.848296 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058487 6.586726 44 H 7.925318 5.990110 6.566876 4.655659 3.121571 45 H 4.421454 8.664861 12.603468 6.928725 7.922355 46 H 4.892311 7.451858 10.081767 3.977646 6.233348 47 H 6.760438 10.823894 14.448627 8.405985 9.670307 48 H 7.097879 9.900857 12.327849 6.218348 8.362489 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926567 13.013886 0.000000 10 C 3.206089 2.955354 4.401927 10.343940 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431938 1.543457 13 C 4.636085 3.281087 4.147204 11.760143 1.526418 14 C 2.980690 5.377076 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505271 4.074045 4.245450 12.876853 2.557954 17 C 5.434108 3.598617 4.517769 12.113394 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389744 19 C 6.826808 4.960226 4.705508 14.159708 3.846174 20 C 6.768901 4.565716 4.953681 13.457312 3.829718 21 C 6.083196 2.197313 1.321075 12.483416 3.520755 22 C 2.309340 6.452528 7.902717 7.752305 4.739248 23 C 7.345141 5.140581 5.021297 14.397180 4.310287 24 C 2.448478 6.838348 8.750738 5.378755 5.505757 25 C 6.509428 1.320305 1.352107 12.076866 4.057656 26 C 3.734518 7.966540 9.785649 4.820134 6.773417 27 C 2.820504 6.748537 8.843613 4.820528 5.594290 28 C 4.865263 8.865838 10.773469 3.501909 7.877764 29 C 4.201955 7.785036 9.922333 3.501764 6.885862 30 C 5.056010 8.788073 10.840013 2.586259 7.930616 31 C 6.448482 9.941446 12.018987 1.159561 9.250381 32 H 3.318607 4.916930 5.905596 10.905014 2.132830 33 H 3.017791 2.715225 4.196071 9.464401 2.150590 34 H 3.977652 3.295389 3.911184 11.033737 2.194109 35 H 2.727815 5.317392 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765734 10.959604 2.750763 37 H 3.219198 6.383880 7.831076 10.051030 3.485416 38 H 3.790000 2.022842 4.123777 9.716355 1.926985 39 H 5.191650 3.547493 4.891105 11.394715 2.708173 40 H 7.568695 5.763566 5.187536 15.010759 4.704403 41 H 7.498562 5.172982 5.592721 13.845719 4.699414 42 H 6.386679 3.221632 2.148602 13.040637 3.915748 43 H 3.348696 7.281807 8.626860 7.722536 5.747006 44 H 7.239499 2.096557 2.144253 12.324691 4.891244 45 H 4.094885 8.304355 9.957611 5.620082 7.044969 46 H 2.438862 6.064696 8.217586 5.637023 4.838435 47 H 5.828486 9.780662 11.619498 3.483735 8.844227 48 H 4.828515 7.984433 10.186860 3.483564 7.229438 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573061 4.871375 18 C 3.659973 4.400563 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544052 6.993836 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641878 8.275834 6.581771 4.716047 27 C 5.193602 5.855012 7.017619 5.293064 4.109040 28 C 7.334700 7.787176 9.377774 7.640228 5.960082 29 C 6.551963 7.125524 8.283538 6.557393 5.490748 30 C 7.512256 8.002905 9.385550 7.633567 6.287919 31 C 8.883955 9.332403 10.683364 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230442 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212140 7.011159 45 H 6.334652 6.773802 8.533729 6.910374 4.843383 46 H 4.539676 5.299234 6.185949 4.506525 3.701972 47 H 8.272091 8.666215 10.353244 8.623257 6.853544 48 H 7.011935 7.589933 8.540384 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410689 4.182264 6.836474 4.138225 4.804116 22 C 6.631672 7.218598 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715183 1.466500 9.231235 9.083481 25 C 4.525718 4.135703 7.347299 5.119578 4.766333 26 C 9.090074 9.062552 2.502876 10.450993 10.430044 27 C 8.091660 7.500118 2.474411 9.379037 8.864372 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407507 8.662791 3.750553 10.676328 10.014039 30 C 10.429311 9.877552 4.258803 11.740247 11.245345 31 C 11.772175 11.092167 5.685481 13.067061 12.447788 32 H 2.762475 3.830727 4.305398 3.980666 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557934 3.782474 4.044920 5.573190 4.940647 36 H 3.381487 2.936557 5.318356 4.156435 3.786628 37 H 4.560223 4.568664 4.300819 5.513717 5.517133 38 H 3.949351 2.842645 4.895406 4.994828 4.151204 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695439 7.065717 4.017386 5.210514 43 H 7.544015 8.250232 2.210283 8.889647 9.512393 44 H 5.393263 4.648683 8.085242 5.858489 5.160904 45 H 9.206336 9.448688 2.733146 10.574232 10.794310 46 H 7.338018 6.552456 2.660211 8.576779 7.901059 47 H 11.206764 11.074436 4.640931 12.568364 12.452174 48 H 9.750051 8.750484 4.615133 10.960452 10.063481 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761456 8.800995 0.000000 24 C 7.896161 2.531850 9.738073 0.000000 25 C 2.087128 7.657137 5.202366 8.122365 0.000000 26 C 8.912028 3.017936 11.033320 1.399095 9.211208 27 C 8.140930 3.764918 9.692021 1.398718 8.031333 28 C 9.995261 4.397661 12.129704 2.417545 10.091983 29 C 9.311891 4.943819 10.918186 2.418290 9.023384 30 C 10.180739 5.202235 12.081988 2.792497 10.010058 31 C 11.435969 6.605465 13.346891 4.219194 11.123319 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238353 3.780925 6.088336 4.661781 3.880024 34 H 2.642350 4.406189 5.187508 5.937276 4.126708 35 H 6.316050 4.846364 5.701783 4.825976 6.494117 36 H 5.972494 5.788608 4.296802 6.344106 6.424785 37 H 6.863834 4.692762 5.909633 5.329517 7.510077 38 H 3.744432 5.590376 5.040451 5.599352 3.221509 39 H 4.668132 7.182936 3.363000 7.318865 4.213467 40 H 4.589901 8.502856 2.156405 9.959572 5.817655 41 H 5.635229 9.353976 2.137014 9.740749 5.274193 42 H 1.077115 6.822265 4.895851 8.238248 3.143541 43 H 7.510257 1.076282 9.768350 2.937915 8.440972 44 H 3.128000 8.504367 5.727434 8.732384 1.077059 45 H 9.000771 2.719394 11.276768 2.156605 9.518195 46 H 7.564398 4.027194 8.791881 2.139454 7.352819 47 H 10.826373 5.055563 13.115514 3.397027 10.980826 48 H 9.685497 5.882180 11.069347 3.398071 9.184577 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702841 5.015445 6.812539 6.246659 7.051480 34 H 6.926116 6.455706 8.163724 7.767706 8.539658 35 H 6.178029 4.575533 7.103507 5.757190 6.927190 36 H 7.653872 6.268803 8.694719 7.498279 8.630454 37 H 6.516999 5.459067 7.590388 6.699664 7.673570 38 H 6.893166 5.304363 7.759150 6.382703 7.540157 39 H 8.694832 6.926209 9.576349 7.996854 9.269799 40 H 11.122584 10.212821 12.353140 11.537409 12.547652 41 H 11.112824 9.388606 12.037280 10.458549 11.743531 42 H 9.189139 8.637061 10.351261 9.863113 10.662410 43 H 2.908370 4.307735 4.241358 5.305492 5.281464 44 H 9.824036 8.501889 10.603474 9.386253 10.405848 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369724 3.318824 0.000000 34 H 9.909633 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512963 1.770743 37 H 8.970903 2.478217 4.894753 4.821677 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454301 39 H 10.416280 4.278371 4.487962 4.651816 3.448696 40 H 13.900906 4.516141 6.118426 4.701626 6.456241 41 H 12.881485 5.765937 6.551650 6.204200 5.486982 42 H 11.963626 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596225 5.166088 5.904496 44 H 11.431845 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834550 5.859189 6.894212 6.664316 46 H 4.584628 5.546047 4.577506 5.998526 3.685772 47 H 2.667699 8.937588 7.673772 8.976703 8.130984 48 H 2.667345 8.015180 6.766055 8.330107 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608893 2.381231 0.000000 40 H 4.977976 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705968 2.493338 4.286115 42 H 6.206982 6.988950 4.556933 5.337568 4.233710 43 H 6.830312 5.665797 6.565458 8.234398 9.341076 44 H 7.102100 8.264603 3.738403 4.569295 6.585291 45 H 7.989386 6.769413 7.382075 9.192566 11.158775 46 H 5.410874 4.803467 4.448966 5.924423 9.460417 47 H 9.689960 8.521321 8.766943 10.624889 13.251718 48 H 7.718214 7.075949 6.508030 7.980994 11.877229 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468515 4.156261 9.291878 0.000000 45 H 11.550453 9.158594 2.244485 10.208140 0.000000 46 H 8.378204 8.119740 4.776441 7.796006 4.282053 47 H 13.082085 11.137543 4.688975 11.499905 2.448325 48 H 10.401984 10.321764 6.323697 9.439406 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197437836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799274602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2280 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1296 812. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000595 -0.000003309 -0.000002067 2 9 0.000000384 -0.000003346 -0.000000840 3 9 0.000000141 0.000000007 -0.000000506 4 8 -0.000000243 0.000001389 0.000000621 5 7 -0.000000595 -0.000001696 0.000003064 6 7 0.000000218 0.000000116 -0.000001339 7 7 -0.000000763 -0.000000218 0.000003843 8 7 -0.000000933 -0.000002358 0.000005159 9 7 -0.000000469 0.000004823 0.000000383 10 6 0.000000041 -0.000000334 0.000000038 11 6 0.000000431 -0.000000554 -0.000001795 12 6 -0.000000158 -0.000001800 0.000001358 13 6 0.000000011 -0.000000199 -0.000000220 14 6 0.000000625 0.000000986 -0.000003148 15 6 0.000000580 -0.000000972 -0.000001733 16 6 0.000000191 -0.000001745 -0.000000489 17 6 -0.000000084 0.000001402 0.000000212 18 6 0.000000174 -0.000000706 -0.000001471 19 6 0.000000341 -0.000001705 -0.000000646 20 6 -0.000000140 0.000001484 0.000000035 21 6 -0.000000623 -0.000002905 0.000003656 22 6 0.000000539 -0.000002458 -0.000001517 23 6 0.000000051 -0.000000059 -0.000000490 24 6 0.000000290 0.000000501 -0.000000975 25 6 -0.000001117 -0.000000465 0.000005207 26 6 0.000000277 -0.000000169 -0.000001017 27 6 -0.000000025 0.000002356 -0.000000729 28 6 0.000000034 0.000000912 -0.000000654 29 6 -0.000000158 0.000003435 -0.000000156 30 6 -0.000000133 0.000002781 -0.000000379 31 6 -0.000000237 0.000003885 0.000000100 32 1 0.000000660 -0.000001835 -0.000002369 33 1 -0.000000247 -0.000001632 0.000001661 34 1 0.000000040 -0.000003170 0.000000726 35 1 0.000000398 0.000002191 -0.000002562 36 1 0.000000609 0.000001336 -0.000003181 37 1 0.000000903 0.000000733 -0.000004425 38 1 -0.000000520 0.000001443 0.000001900 39 1 -0.000000266 0.000002609 0.000000480 40 1 0.000000407 -0.000002930 -0.000001014 41 1 -0.000000248 0.000002763 0.000000233 42 1 -0.000000376 -0.000004155 0.000003031 43 1 0.000000627 -0.000003391 -0.000001665 44 1 -0.000001372 0.000000450 0.000006179 45 1 0.000000397 -0.000001597 -0.000001338 46 1 -0.000000064 0.000002859 -0.000000521 47 1 0.000000149 0.000000379 -0.000000710 48 1 -0.000000344 0.000004868 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000033 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= -1.41D-11 DEPred=-1.01D-11 R= 1.40D+00 Trust test= 1.40D+00 RLast= 9.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00153 0.00284 0.00352 0.00391 0.00632 Eigenvalues --- 0.00874 0.00987 0.01326 0.01493 0.01606 Eigenvalues --- 0.01799 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02204 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02286 0.02300 Eigenvalues --- 0.02306 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02548 0.02655 0.02887 0.03288 0.04073 Eigenvalues --- 0.04940 0.05035 0.05198 0.05554 0.05673 Eigenvalues --- 0.05742 0.05802 0.06018 0.06646 0.06675 Eigenvalues --- 0.07632 0.08320 0.08519 0.09337 0.12576 Eigenvalues --- 0.14744 0.15310 0.15479 0.15987 0.15993 Eigenvalues --- 0.16001 0.16004 0.16007 0.16013 0.16021 Eigenvalues --- 0.16031 0.16074 0.16103 0.16552 0.17474 Eigenvalues --- 0.18255 0.20308 0.20562 0.21935 0.22159 Eigenvalues --- 0.22602 0.22819 0.23096 0.24031 0.24118 Eigenvalues --- 0.24301 0.24763 0.24800 0.24970 0.25061 Eigenvalues --- 0.25241 0.25879 0.26992 0.27121 0.27960 Eigenvalues --- 0.28576 0.29539 0.30111 0.30722 0.32523 Eigenvalues --- 0.33322 0.33863 0.34313 0.34933 0.35014 Eigenvalues --- 0.35064 0.35129 0.35299 0.35612 0.35907 Eigenvalues --- 0.35942 0.35954 0.35988 0.36027 0.36071 Eigenvalues --- 0.36153 0.36375 0.36537 0.36590 0.37068 Eigenvalues --- 0.37506 0.41830 0.42887 0.43043 0.43374 Eigenvalues --- 0.43746 0.44853 0.45627 0.46437 0.47036 Eigenvalues --- 0.47194 0.47523 0.48016 0.48318 0.48455 Eigenvalues --- 0.48847 0.49974 0.50603 0.50842 0.52740 Eigenvalues --- 0.53501 0.53778 0.55980 0.57128 0.61898 Eigenvalues --- 0.65421 0.66444 1.28807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.48848764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52892133D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -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 0.000189 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.387270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564549 2.599843 2 9 0 -3.557523 -0.954964 1.730058 3 9 0 -6.923278 -0.957162 -1.512510 4 8 0 -0.782781 0.322839 -1.210375 5 7 0 -2.190310 1.985951 0.815409 6 7 0 1.565142 -1.041407 0.233794 7 7 0 -1.982454 2.729214 -0.292473 8 7 0 -3.806092 3.454692 0.810826 9 7 0 8.666801 0.761349 -1.745558 10 6 0 -1.503947 -0.181640 -0.113380 11 6 0 -0.863044 -1.543065 0.272758 12 6 0 -1.380801 0.813994 1.059568 13 6 0 -2.968588 -0.394119 -0.487054 14 6 0 -0.774473 -2.470793 -0.935631 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929601 -0.772993 0.443071 17 6 0 -3.407207 -0.213511 -1.795957 18 6 0 2.658291 -0.932640 1.062052 19 6 0 -5.260553 -0.968901 0.133980 20 6 0 -4.733961 -0.399600 -2.159412 21 6 0 -3.286109 2.421692 1.449393 22 6 0 2.398954 -1.179839 2.382897 23 6 0 -5.637167 -0.774500 -1.182768 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976474 3.597022 -0.247318 26 6 0 5.120966 -0.529048 1.253714 27 6 0 4.036772 -0.265044 -0.881352 28 6 0 6.332993 -0.185552 0.687566 29 6 0 5.244105 0.079074 -1.459188 30 6 0 6.400924 0.121005 -0.675747 31 6 0 7.650910 0.474438 -1.265734 32 1 0 -1.516424 -1.984724 1.025786 33 1 0 -0.338448 1.115718 1.144996 34 1 0 -1.705065 0.377086 1.998844 35 1 0 -0.101383 -2.047759 -1.676942 36 1 0 -1.756111 -2.607123 -1.386227 37 1 0 -0.393852 -3.444482 -0.632676 38 1 0 -1.026624 1.259000 -1.300812 39 1 0 -2.679432 0.074234 -2.539686 40 1 0 -5.971772 -1.258456 0.891819 41 1 0 -5.066948 -0.258618 -3.176645 42 1 0 -3.653575 1.968078 2.354590 43 1 0 3.073660 -1.158538 3.221170 44 1 0 -3.098457 4.356338 -1.001385 45 1 0 5.086132 -0.769529 2.306669 46 1 0 3.136940 -0.299066 -1.476886 47 1 0 7.227890 -0.155323 1.291819 48 1 0 5.297874 0.316019 -2.511869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518751 4.240062 6.279760 0.000000 5 N 4.941245 3.369693 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666599 3.075635 4.858662 7 N 5.852335 4.488278 6.284075 2.841198 1.350203 8 N 7.008615 4.511301 5.880408 4.799393 2.183568 9 N 9.328523 12.824185 15.686240 9.474877 11.222079 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809207 12 C 3.543431 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411426 2.822563 14 C 3.954065 4.141135 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290672 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741932 3.624597 18 C 2.533484 6.251646 9.921463 4.310583 5.664622 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583729 21 C 5.785904 3.399153 5.780875 4.212625 1.338873 22 C 1.710329 5.996365 10.105830 5.029223 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625947 11.066701 5.110272 6.665808 25 C 6.972065 4.996820 6.157805 4.057098 2.083985 26 C 4.692451 8.701981 12.365237 6.453811 7.744165 27 C 4.963108 8.060321 11.000004 4.866411 6.835389 28 C 6.063483 9.975023 13.459733 7.382064 8.796503 29 C 6.277298 9.418555 12.211545 6.036943 8.005030 30 C 6.748449 10.301275 13.393915 7.206398 8.916887 31 C 8.171240 11.689608 14.646410 8.435235 10.171797 32 H 2.788484 2.392173 6.060767 3.295982 4.032945 33 H 3.236946 3.872011 7.397240 2.524651 2.072518 34 H 3.184648 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974611 6.910477 2.510323 5.181337 36 H 4.820732 3.960549 5.425673 3.092406 5.111953 37 H 3.909481 4.667872 7.042320 3.831150 5.900324 38 H 5.131470 4.526947 6.302913 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938879 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749568 5.408293 42 H 5.648137 2.990559 5.848286 4.863872 2.123803 43 H 2.442527 6.799812 11.062868 6.058482 6.586720 44 H 7.925306 5.990113 6.566870 4.655658 3.121571 45 H 4.421453 8.664851 12.603463 6.928709 7.922320 46 H 4.892314 7.451881 10.081783 3.977689 6.233420 47 H 6.760437 10.823890 14.448624 8.405977 9.670290 48 H 7.097881 9.900878 12.327865 6.218383 8.362557 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589553 10.926599 13.013925 0.000000 10 C 3.206094 2.955354 4.401924 10.343952 0.000000 11 C 2.479771 4.452520 5.824828 10.010088 1.553492 12 C 3.578128 2.420345 3.594050 10.431961 1.543457 13 C 4.636088 3.281088 4.147198 11.760154 1.526418 14 C 2.980688 5.377076 6.881293 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245446 12.876864 2.557954 17 C 5.434111 3.598614 4.517758 12.113404 2.540567 18 C 1.375796 6.064687 7.816651 6.845032 4.389746 19 C 6.826810 4.960227 4.705502 14.159718 3.846174 20 C 6.768903 4.565713 4.953668 13.457321 3.829718 21 C 6.083205 2.197313 1.321075 12.483449 3.520753 22 C 2.309340 6.452522 7.902714 7.752306 4.739245 23 C 7.345144 5.140580 5.021286 14.397189 4.310287 24 C 2.448478 6.838360 8.750753 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076904 4.057655 26 C 3.734519 7.966526 9.785637 4.820135 6.773412 27 C 2.820505 6.748588 8.843666 4.820528 5.594311 28 C 4.865264 8.865833 10.773467 3.501910 7.877764 29 C 4.201956 7.785089 9.922390 3.501764 6.885883 30 C 5.056011 8.788098 10.840043 2.586259 7.930626 31 C 6.448484 9.941476 12.019023 1.159561 9.250393 32 H 3.318607 4.916931 5.905593 10.905014 2.132831 33 H 3.017803 2.715224 4.196072 9.464427 2.150590 34 H 3.977660 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317392 7.084549 9.207434 2.809682 36 H 4.013310 5.451975 6.765727 10.959599 2.750763 37 H 3.219192 6.383880 7.831072 10.051017 3.485415 38 H 3.790005 2.022842 4.123775 9.716375 1.926986 39 H 5.191653 3.547488 4.891093 11.394725 2.708172 40 H 7.568697 5.763568 5.187532 15.010768 4.704403 41 H 7.498564 5.172978 5.592706 13.845728 4.699414 42 H 6.386688 3.221632 2.148601 13.040669 3.915745 43 H 3.348696 7.281799 8.626856 7.722536 5.747003 44 H 7.239508 2.096557 2.144254 12.324732 4.891243 45 H 4.094887 8.304315 9.957572 5.620081 7.044956 46 H 2.438862 6.064777 8.217665 5.637022 4.838469 47 H 5.828488 9.780642 11.619479 3.483735 8.844221 48 H 4.828515 7.984510 10.186941 3.483564 7.229467 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712427 4.803990 2.431738 4.633036 6.126240 21 C 4.793226 2.523263 3.432119 5.994420 5.376802 22 C 3.901955 4.473603 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155994 6.497085 24 C 4.919798 5.544063 6.993840 5.289804 3.574039 25 C 5.581896 3.464011 3.998343 6.491607 6.157063 26 C 6.148079 6.641870 8.275830 6.581779 4.716048 27 C 5.193603 5.855049 7.017636 5.293048 4.109041 28 C 7.334702 7.787175 9.377774 7.640233 5.960083 29 C 6.551965 7.125561 8.283555 6.557379 5.490749 30 C 7.512257 8.002924 9.385558 7.633562 6.287920 31 C 8.883957 9.332424 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756101 3.736588 39 H 3.718167 3.897219 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641032 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758208 6.230438 5.516703 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334655 6.773776 8.533718 6.910391 4.843385 46 H 4.539676 5.299292 6.185975 4.506497 3.701972 47 H 8.272093 8.666203 10.353240 8.623268 6.853545 48 H 7.011936 7.589983 8.540408 6.864710 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410686 4.182255 6.836481 4.138219 4.804107 22 C 6.631671 7.218596 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715186 1.466500 9.231239 9.083484 25 C 4.525717 4.135695 7.347303 5.119576 4.766325 26 C 9.090072 9.062549 2.502876 10.450991 10.430042 27 C 8.091675 7.500133 2.474412 9.379050 8.864384 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407523 8.662807 3.750553 10.676342 10.014053 30 C 10.429320 9.877561 4.258804 11.740255 11.245352 31 C 11.772184 11.092176 5.685482 13.067070 12.447797 32 H 2.762475 3.830730 4.305397 3.980668 4.796941 33 H 4.117804 4.453464 3.630853 5.440120 5.704020 34 H 2.948164 4.200787 4.651004 4.234488 5.202744 35 H 4.557931 3.782474 4.044919 5.573187 4.940647 36 H 3.381482 2.936559 5.318356 4.156431 3.786629 37 H 4.560220 4.568666 4.300817 5.513714 5.517135 38 H 3.949353 2.842645 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353143 4.695431 7.065725 4.017379 5.210503 43 H 7.544014 8.250229 2.210283 8.889646 9.512392 44 H 5.393263 4.648676 8.085246 5.858488 5.160896 45 H 9.206327 9.448678 2.733147 10.574225 10.794302 46 H 7.338041 6.552480 2.660212 8.576798 7.901078 47 H 11.206760 11.074431 4.640932 12.568361 12.452170 48 H 9.750072 8.750507 4.615134 10.960471 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761448 8.800995 0.000000 24 C 7.896175 2.531850 9.738077 0.000000 25 C 2.087129 7.657132 5.202361 8.122378 0.000000 26 C 8.912019 3.017935 11.033318 1.399095 9.211194 27 C 8.140978 3.764920 9.692032 1.398718 8.031387 28 C 9.995260 4.397660 12.129704 2.417545 10.091979 29 C 9.311942 4.943821 10.918199 2.418290 9.023442 30 C 10.180766 5.202235 12.081995 2.792497 10.010087 31 C 11.436001 6.605466 13.346899 4.219195 11.123354 32 H 4.767362 4.221349 4.829376 5.677516 5.908336 33 H 3.238354 3.780920 6.088336 4.661795 3.880025 34 H 2.642350 4.406188 5.187507 5.937287 4.126708 35 H 6.316047 4.846366 5.701781 4.825974 6.494115 36 H 5.972489 5.788610 4.296801 6.344104 6.424782 37 H 6.863831 4.692767 5.909633 5.329512 7.510075 38 H 3.744430 5.590370 5.040452 5.599358 3.221508 39 H 4.668123 7.182934 3.363000 7.318869 4.213457 40 H 4.589898 8.502856 2.156405 9.959576 5.817655 41 H 5.635218 9.353975 2.137014 9.740752 5.274182 42 H 1.077115 6.822265 4.895842 8.238263 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440965 44 H 3.128000 8.504361 5.727429 8.732398 1.077059 45 H 9.000736 2.719392 11.276761 2.156605 9.518153 46 H 7.564470 4.027197 8.791899 2.139454 7.352903 47 H 10.826357 5.055561 13.115511 3.397028 10.980805 48 H 9.685568 5.882182 11.069365 3.398071 9.184662 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015490 6.812537 6.246703 7.051502 34 H 6.926110 6.455739 8.163724 7.767738 8.539676 35 H 6.178038 4.575518 7.103513 5.757176 6.927187 36 H 7.653880 6.268791 8.694724 7.498267 8.630451 37 H 6.517012 5.459038 7.590395 6.699637 7.673560 38 H 6.893155 5.304398 7.759145 6.382739 7.540173 39 H 8.694829 6.926225 9.576348 7.996871 9.269807 40 H 11.122582 10.212833 12.353140 11.537422 12.547660 41 H 11.112822 9.388617 12.037280 10.458561 11.743538 42 H 9.189132 8.637106 10.351262 9.863161 10.662437 43 H 2.908368 4.307738 4.241356 5.305493 5.281465 44 H 9.824020 8.501945 10.603469 9.386315 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318823 0.000000 34 H 9.909653 2.561362 1.772647 0.000000 35 H 8.162635 3.051401 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713000 4.021779 2.544817 3.482209 3.454302 39 H 10.416290 4.278374 4.487960 4.651813 3.448699 40 H 13.900914 4.516142 6.118427 4.701626 6.456237 41 H 12.881493 5.765942 6.551648 6.204197 5.486982 42 H 11.963657 4.685913 3.630386 2.540571 6.708075 43 H 6.614388 5.154723 4.596218 5.166085 5.904499 44 H 11.431881 6.842611 4.767202 5.174685 7.102907 45 H 4.570295 6.834553 5.859156 6.894189 6.664333 46 H 4.584628 5.546045 4.577576 5.998575 3.685741 47 H 2.667699 8.937590 7.673758 8.976693 8.130995 48 H 2.667345 8.015178 6.766114 8.330151 5.952858 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061481 4.608897 2.381230 0.000000 40 H 4.977971 6.181908 5.966548 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206976 6.988946 4.556931 5.337559 4.233705 43 H 6.830315 5.665802 6.565450 8.234395 9.341076 44 H 7.102097 8.264601 3.738402 4.569285 6.585292 45 H 7.989401 6.769443 7.382048 9.192556 11.158768 46 H 5.410850 4.803418 4.449027 5.924448 9.460435 47 H 9.689970 8.521337 8.766929 10.624884 13.251716 48 H 7.718195 7.075908 6.508083 7.981018 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392853 7.468761 0.000000 44 H 5.468504 4.156261 9.291871 0.000000 45 H 11.550446 9.158563 2.244478 10.208097 0.000000 46 H 8.378222 8.119806 4.776445 7.796093 4.282053 47 H 13.082082 11.137530 4.688972 11.499882 2.448325 48 H 10.402003 10.321829 6.323700 9.439497 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194456903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796293607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2328 2221. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000654 -0.000003214 -0.000001999 2 9 0.000000395 -0.000003336 -0.000000827 3 9 0.000000130 0.000000002 -0.000000517 4 8 -0.000000184 0.000001361 0.000000632 5 7 -0.000000374 -0.000001836 0.000002835 6 7 0.000000383 0.000000162 -0.000001437 7 7 -0.000000901 -0.000000176 0.000004052 8 7 -0.000000933 -0.000001996 0.000004966 9 7 -0.000000340 0.000004851 0.000000339 10 6 0.000000042 -0.000000229 0.000000000 11 6 0.000000438 -0.000000651 -0.000001839 12 6 -0.000000184 -0.000001760 0.000001361 13 6 0.000000038 -0.000000226 -0.000000085 14 6 0.000000597 0.000000986 -0.000003092 15 6 0.000000355 -0.000001085 -0.000001697 16 6 0.000000207 -0.000001766 -0.000000529 17 6 -0.000000169 0.000001395 0.000000085 18 6 0.000000374 -0.000000631 -0.000001288 19 6 0.000000297 -0.000001701 -0.000000664 20 6 -0.000000086 0.000001500 0.000000021 21 6 -0.000000607 -0.000002882 0.000003673 22 6 0.000000564 -0.000002501 -0.000001752 23 6 0.000000064 -0.000000057 -0.000000431 24 6 0.000000137 0.000000506 -0.000000956 25 6 -0.000001185 -0.000000592 0.000005215 26 6 0.000000228 -0.000000216 -0.000001027 27 6 -0.000000027 0.000002352 -0.000000573 28 6 0.000000123 0.000000897 -0.000000626 29 6 -0.000000252 0.000003467 -0.000000284 30 6 -0.000000114 0.000002741 -0.000000245 31 6 -0.000000343 0.000003890 0.000000116 32 1 0.000000624 -0.000001793 -0.000002392 33 1 -0.000000261 -0.000001627 0.000001666 34 1 0.000000043 -0.000003183 0.000000799 35 1 0.000000436 0.000002209 -0.000002619 36 1 0.000000618 0.000001336 -0.000003176 37 1 0.000000914 0.000000728 -0.000004424 38 1 -0.000000534 0.000001393 0.000001917 39 1 -0.000000282 0.000002602 0.000000477 40 1 0.000000408 -0.000002925 -0.000001009 41 1 -0.000000233 0.000002754 0.000000236 42 1 -0.000000404 -0.000004246 0.000003125 43 1 0.000000594 -0.000003422 -0.000001700 44 1 -0.000001369 0.000000398 0.000006242 45 1 0.000000403 -0.000001610 -0.000001360 46 1 -0.000000060 0.000002884 -0.000000554 47 1 0.000000122 0.000000358 -0.000000725 48 1 -0.000000349 0.000004891 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 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= 5.18D-11 DEPred=-7.39D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.33080843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86453 -0.00000 0.00000 -0.00000 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0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.205376D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564561 2.599848 2 9 0 -3.557523 -0.954947 1.730063 3 9 0 -6.923280 -0.957162 -1.512503 4 8 0 -0.782779 0.322823 -1.210382 5 7 0 -2.190300 1.985953 0.815394 6 7 0 1.565139 -1.041410 0.233799 7 7 0 -1.982445 2.729208 -0.292493 8 7 0 -3.806072 3.454705 0.810810 9 7 0 8.666787 0.761382 -1.745554 10 6 0 -1.503946 -0.181646 -0.113382 11 6 0 -0.863046 -1.543071 0.272764 12 6 0 -1.380795 0.813995 1.059559 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774477 -2.470806 -0.935620 15 6 0 0.493388 -1.361065 0.887101 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407207 -0.213526 -1.795958 18 6 0 2.658289 -0.932646 1.062056 19 6 0 -5.260554 -0.968891 0.133987 20 6 0 -4.733962 -0.399614 -2.159410 21 6 0 -3.286093 2.421706 1.449382 22 6 0 2.398954 -1.179851 2.382901 23 6 0 -5.637168 -0.774501 -1.182763 24 6 0 3.955668 -0.572923 0.480652 25 6 0 -2.976459 3.597022 -0.247340 26 6 0 5.120971 -0.529092 1.253707 27 6 0 4.036757 -0.264994 -0.881338 28 6 0 6.332995 -0.185587 0.687559 29 6 0 5.244087 0.079133 -1.459173 30 6 0 6.400914 0.121021 -0.675743 31 6 0 7.650898 0.474463 -1.265730 32 1 0 -1.516429 -1.984724 1.025793 33 1 0 -0.338440 1.115716 1.144984 34 1 0 -1.705059 0.377094 1.998839 35 1 0 -0.101385 -2.047778 -1.676933 36 1 0 -1.756115 -2.607136 -1.386216 37 1 0 -0.393858 -3.444494 -0.632659 38 1 0 -1.026621 1.258984 -1.300825 39 1 0 -2.679431 0.074210 -2.539690 40 1 0 -5.971774 -1.258437 0.891828 41 1 0 -5.066948 -0.258640 -3.176645 42 1 0 -3.653557 1.968100 2.354583 43 1 0 3.073661 -1.158551 3.221172 44 1 0 -3.098441 4.356334 -1.001411 45 1 0 5.086145 -0.769616 2.306652 46 1 0 3.136918 -0.298984 -1.476863 47 1 0 7.227899 -0.155392 1.291803 48 1 0 5.297847 0.316117 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075631 4.858652 7 N 5.852346 4.488274 6.284075 2.841197 1.350203 8 N 7.008625 4.511300 5.880420 4.799396 2.183568 9 N 9.328522 12.824174 15.686232 9.474863 11.222048 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141140 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210129 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251643 9.921462 4.310582 5.664616 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583733 21 C 5.785913 3.399153 5.780885 4.212628 1.338873 22 C 1.710330 5.996366 10.105830 5.029228 5.791429 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066698 5.110267 6.665795 25 C 6.972076 4.996817 6.157810 4.057100 2.083985 26 C 4.692452 8.701983 12.365238 6.453816 7.744175 27 C 4.963107 8.060306 10.999994 4.866387 6.835342 28 C 6.063484 9.975022 13.459733 7.382066 8.796504 29 C 6.277297 9.418539 12.211534 6.036919 8.004982 30 C 6.748448 10.301266 13.393908 7.206386 8.916862 31 C 8.171240 11.689598 14.646402 8.435222 10.171768 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184656 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974615 6.910479 2.510322 5.181337 36 H 4.820729 3.960555 5.425675 3.092405 5.111954 37 H 3.909473 4.667878 7.042321 3.831149 5.900324 38 H 5.131480 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938880 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648144 2.990560 5.848298 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058487 6.586726 44 H 7.925318 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664860 12.603468 6.928724 7.922353 46 H 4.892311 7.451859 10.081768 3.977647 6.233348 47 H 6.760438 10.823894 14.448627 8.405984 9.670305 48 H 7.097880 9.900857 12.327849 6.218349 8.362490 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926566 13.013884 0.000000 10 C 3.206089 2.955353 4.401927 10.343939 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578118 2.420345 3.594050 10.431937 1.543457 13 C 4.636085 3.281086 4.147205 11.760142 1.526418 14 C 2.980691 5.377075 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245451 12.876853 2.557954 17 C 5.434108 3.598616 4.517771 12.113394 2.540567 18 C 1.375796 6.064683 7.816644 6.845031 4.389744 19 C 6.826808 4.960224 4.705509 14.159708 3.846174 20 C 6.768901 4.565715 4.953682 13.457312 3.829718 21 C 6.083195 2.197313 1.321075 12.483414 3.520756 22 C 2.309340 6.452529 7.902716 7.752305 4.739248 23 C 7.345142 5.140579 5.021298 14.397180 4.310287 24 C 2.448478 6.838348 8.750737 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076865 4.057656 26 C 3.734518 7.966540 9.785646 4.820134 6.773416 27 C 2.820505 6.748538 8.843612 4.820528 5.594291 28 C 4.865263 8.865837 10.773467 3.501909 7.877764 29 C 4.201955 7.785036 9.922332 3.501764 6.885863 30 C 5.056010 8.788073 10.840011 2.586259 7.930616 31 C 6.448482 9.941446 12.018986 1.159561 9.250381 32 H 3.318607 4.916930 5.905596 10.905014 2.132830 33 H 3.017791 2.715225 4.196071 9.464400 2.150590 34 H 3.977651 3.295389 3.911184 11.033736 2.194109 35 H 2.727815 5.317391 7.084553 9.207438 2.809682 36 H 4.013312 5.451974 6.765735 10.959604 2.750763 37 H 3.219198 6.383879 7.831076 10.051030 3.485416 38 H 3.790000 2.022842 4.123777 9.716355 1.926985 39 H 5.191649 3.547492 4.891106 11.394715 2.708173 40 H 7.568696 5.763564 5.187537 15.010759 4.704404 41 H 7.498562 5.172981 5.592722 13.845719 4.699414 42 H 6.386678 3.221632 2.148601 13.040635 3.915749 43 H 3.348696 7.281807 8.626859 7.722536 5.747006 44 H 7.239499 2.096557 2.144253 12.324691 4.891244 45 H 4.094885 8.304354 9.957608 5.620082 7.044968 46 H 2.438862 6.064697 8.217587 5.637022 4.838436 47 H 5.828486 9.780661 11.619495 3.483735 8.844227 48 H 4.828515 7.984433 10.186860 3.483564 7.229439 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573061 4.871375 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544051 6.993836 5.289807 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641877 8.275833 6.581771 4.716047 27 C 5.193602 5.855012 7.017620 5.293064 4.109040 28 C 7.334700 7.787175 9.377774 7.640229 5.960082 29 C 6.551964 7.125524 8.283539 6.557394 5.490748 30 C 7.512256 8.002904 9.385550 7.633567 6.287919 31 C 8.883955 9.332402 10.683364 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758215 6.230443 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212140 7.011159 45 H 6.334652 6.773801 8.533728 6.910375 4.843383 46 H 4.539676 5.299235 6.185949 4.506525 3.701972 47 H 8.272091 8.666213 10.353244 8.623258 6.853544 48 H 7.011936 7.589933 8.540385 6.864733 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836473 4.138225 4.804118 22 C 6.631672 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887895 7.715183 1.466500 9.231236 9.083481 25 C 4.525717 4.135703 7.347298 5.119577 4.766333 26 C 9.090074 9.062552 2.502876 10.450993 10.430044 27 C 8.091661 7.500118 2.474411 9.379038 8.864372 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407508 8.662792 3.750553 10.676329 10.014039 30 C 10.429312 9.877552 4.258803 11.740248 11.245345 31 C 11.772175 11.092167 5.685481 13.067061 12.447788 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453466 3.630846 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557934 3.782474 4.044920 5.573191 4.940647 36 H 3.381487 2.936557 5.318356 4.156436 3.786628 37 H 4.560224 4.568664 4.300819 5.513718 5.517134 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353149 4.695441 7.065716 4.017388 5.210516 43 H 7.544015 8.250232 2.210283 8.889647 9.512394 44 H 5.393262 4.648683 8.085242 5.858488 5.160904 45 H 9.206335 9.448687 2.733146 10.574232 10.794310 46 H 7.338019 6.552457 2.660211 8.576780 7.901059 47 H 11.206764 11.074436 4.640931 12.568364 12.452173 48 H 9.750051 8.750485 4.615133 10.960452 10.063482 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761457 8.800995 0.000000 24 C 7.896160 2.531850 9.738073 0.000000 25 C 2.087128 7.657137 5.202365 8.122364 0.000000 26 C 8.912026 3.017936 11.033320 1.399094 9.211206 27 C 8.140930 3.764919 9.692021 1.398718 8.031333 28 C 9.995259 4.397661 12.129704 2.417545 10.091982 29 C 9.311890 4.943819 10.918186 2.418290 9.023384 30 C 10.180737 5.202235 12.081988 2.792497 10.010057 31 C 11.435968 6.605465 13.346891 4.219194 11.123319 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238352 3.780925 6.088336 4.661781 3.880025 34 H 2.642349 4.406189 5.187508 5.937276 4.126708 35 H 6.316050 4.846364 5.701783 4.825976 6.494117 36 H 5.972495 5.788608 4.296803 6.344106 6.424785 37 H 6.863834 4.692762 5.909634 5.329518 7.510077 38 H 3.744432 5.590377 5.040450 5.599352 3.221509 39 H 4.668133 7.182936 3.363000 7.318865 4.213467 40 H 4.589901 8.502856 2.156405 9.959572 5.817654 41 H 5.635230 9.353977 2.137014 9.740749 5.274192 42 H 1.077115 6.822264 4.895854 8.238247 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440972 44 H 3.128000 8.504367 5.727433 8.732384 1.077059 45 H 9.000768 2.719394 11.276768 2.156605 9.518193 46 H 7.564399 4.027194 8.791882 2.139454 7.352820 47 H 10.826370 5.055563 13.115514 3.397027 10.980824 48 H 9.685497 5.882180 11.069348 3.398071 9.184578 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060071 7.492605 8.367419 33 H 5.702839 5.015445 6.812538 6.246659 7.051479 34 H 6.926115 6.455706 8.163723 7.767706 8.539658 35 H 6.178030 4.575534 7.103508 5.757190 6.927190 36 H 7.653873 6.268804 8.694719 7.498280 8.630454 37 H 6.517000 5.459067 7.590389 6.699664 7.673571 38 H 6.893165 5.304364 7.759150 6.382703 7.540157 39 H 8.694832 6.926209 9.576349 7.996854 9.269799 40 H 11.122584 10.212822 12.353140 11.537410 12.547653 41 H 11.112824 9.388606 12.037280 10.458549 11.743531 42 H 9.189136 8.637060 10.351259 9.863113 10.662409 43 H 2.908370 4.307735 4.241357 5.305492 5.281464 44 H 9.824035 8.501890 10.603473 9.386253 10.405848 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369723 3.318823 0.000000 34 H 9.909633 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970904 2.478217 4.894753 4.821677 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454301 39 H 10.416280 4.278371 4.487962 4.651815 3.448696 40 H 13.900906 4.516142 6.118426 4.701626 6.456242 41 H 12.881485 5.765938 6.551650 6.204199 5.486982 42 H 11.963625 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596225 5.166088 5.904496 44 H 11.431844 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859187 6.894211 6.664317 46 H 4.584629 5.546047 4.577507 5.998527 3.685772 47 H 2.667699 8.937588 7.673771 8.976702 8.130985 48 H 2.667345 8.015180 6.766055 8.330107 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977977 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206984 6.988950 4.556933 5.337569 4.233712 43 H 6.830312 5.665796 6.565459 8.234398 9.341077 44 H 7.102100 8.264603 3.738403 4.569295 6.585290 45 H 7.989386 6.769414 7.382075 9.192566 11.158774 46 H 5.410874 4.803467 4.448967 5.924423 9.460418 47 H 9.689961 8.521322 8.766942 10.624888 13.251718 48 H 7.718215 7.075949 6.508031 7.980994 11.877229 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468761 0.000000 44 H 5.468514 4.156261 9.291878 0.000000 45 H 11.550453 9.158591 2.244484 10.208138 0.000000 46 H 8.378204 8.119741 4.776442 7.796007 4.282053 47 H 13.082085 11.137540 4.688974 11.499904 2.448325 48 H 10.401985 10.321764 6.323697 9.439407 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197436956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799273726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2632 656. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3314 1626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000618 -0.000003335 -0.000002004 2 9 0.000000400 -0.000003342 -0.000000862 3 9 0.000000127 0.000000003 -0.000000517 4 8 -0.000000241 0.000001359 0.000000634 5 7 -0.000000676 -0.000001697 0.000003113 6 7 0.000000215 0.000000101 -0.000001304 7 7 -0.000000711 -0.000000222 0.000003845 8 7 -0.000001005 -0.000002435 0.000005130 9 7 -0.000000528 0.000004778 0.000000427 10 6 0.000000026 -0.000000321 0.000000013 11 6 0.000000430 -0.000000595 -0.000001793 12 6 -0.000000174 -0.000001831 0.000001314 13 6 0.000000013 -0.000000218 -0.000000148 14 6 0.000000616 0.000001009 -0.000003119 15 6 0.000000594 -0.000000946 -0.000001808 16 6 0.000000213 -0.000001743 -0.000000530 17 6 -0.000000083 0.000001405 0.000000206 18 6 0.000000208 -0.000000707 -0.000001529 19 6 0.000000341 -0.000001708 -0.000000659 20 6 -0.000000136 0.000001498 0.000000017 21 6 -0.000000579 -0.000002818 0.000003654 22 6 0.000000538 -0.000002420 -0.000001548 23 6 0.000000058 -0.000000070 -0.000000425 24 6 0.000000253 0.000000505 -0.000000984 25 6 -0.000001098 -0.000000421 0.000005249 26 6 0.000000198 -0.000000173 -0.000001011 27 6 -0.000000045 0.000002318 -0.000000610 28 6 0.000000048 0.000000889 -0.000000492 29 6 -0.000000329 0.000003417 -0.000000290 30 6 -0.000000264 0.000002711 -0.000000279 31 6 0.000000117 0.000004037 -0.000000096 32 1 0.000000654 -0.000001821 -0.000002385 33 1 -0.000000247 -0.000001629 0.000001653 34 1 0.000000041 -0.000003154 0.000000758 35 1 0.000000406 0.000002191 -0.000002573 36 1 0.000000607 0.000001334 -0.000003184 37 1 0.000000906 0.000000731 -0.000004425 38 1 -0.000000515 0.000001451 0.000001894 39 1 -0.000000271 0.000002615 0.000000468 40 1 0.000000409 -0.000002932 -0.000001022 41 1 -0.000000241 0.000002767 0.000000230 42 1 -0.000000354 -0.000004157 0.000003011 43 1 0.000000610 -0.000003396 -0.000001657 44 1 -0.000001372 0.000000444 0.000006183 45 1 0.000000408 -0.000001569 -0.000001352 46 1 -0.000000048 0.000002843 -0.000000534 47 1 0.000000174 0.000000404 -0.000000710 48 1 -0.000000313 0.000004851 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000057 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -3.55D-11 DEPred=-7.21D-12 R= 4.92D+00 Trust test= 4.92D+00 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.91965840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26869 0.73131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 -0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 -0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 0.00000 2.05993 A44 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.258556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599844 2 9 0 -3.557523 -0.954958 1.730060 3 9 0 -6.923279 -0.957161 -1.512507 4 8 0 -0.782780 0.322834 -1.210378 5 7 0 -2.190307 1.985952 0.815404 6 7 0 1.565141 -1.041408 0.233795 7 7 0 -1.982451 2.729212 -0.292480 8 7 0 -3.806083 3.454698 0.810823 9 7 0 8.666796 0.761361 -1.745555 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272759 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774475 -2.470797 -0.935628 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407208 -0.213516 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260554 -0.968898 0.133983 20 6 0 -4.733962 -0.399605 -2.159411 21 6 0 -3.286102 2.421698 1.449391 22 6 0 2.398954 -1.179844 2.382898 23 6 0 -5.637168 -0.774500 -1.182765 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976469 3.597023 -0.247325 26 6 0 5.120967 -0.529059 1.253712 27 6 0 4.036768 -0.265030 -0.881348 28 6 0 6.332993 -0.185560 0.687565 29 6 0 5.244100 0.079091 -1.459183 30 6 0 6.400920 0.121010 -0.675745 31 6 0 7.650907 0.474447 -1.265731 32 1 0 -1.516426 -1.984725 1.025787 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705063 0.377088 1.998842 35 1 0 -0.101383 -2.047765 -1.676940 36 1 0 -1.756112 -2.607127 -1.386225 37 1 0 -0.393854 -3.444486 -0.632672 38 1 0 -1.026624 1.258994 -1.300817 39 1 0 -2.679433 0.074226 -2.539688 40 1 0 -5.971773 -1.258449 0.891823 41 1 0 -5.066949 -0.258625 -3.176644 42 1 0 -3.653566 1.968087 2.354589 43 1 0 3.073660 -1.158544 3.221170 44 1 0 -3.098451 4.356337 -1.001393 45 1 0 5.086135 -0.769552 2.306665 46 1 0 3.136934 -0.299044 -1.476880 47 1 0 7.227891 -0.155340 1.291816 48 1 0 5.297867 0.316046 -2.511862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941249 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858658 7 N 5.852339 4.488277 6.284075 2.841198 1.350203 8 N 7.008618 4.511302 5.880415 4.799395 2.183568 9 N 9.328522 12.824181 15.686239 9.474873 11.222068 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921463 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583731 21 C 5.785906 3.399154 5.780881 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066700 5.110271 6.665803 25 C 6.972069 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701981 12.365237 6.453812 7.744166 27 C 4.963108 8.060316 11.000002 4.866404 6.835374 28 C 6.063483 9.975022 13.459733 7.382064 8.796501 29 C 6.277297 9.418550 12.211543 6.036936 8.005015 30 C 6.748448 10.301271 13.393914 7.206395 8.916878 31 C 8.171240 11.689604 14.646409 8.435231 10.171787 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072518 34 H 3.184650 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111954 37 H 3.909478 4.667874 7.042321 3.831150 5.900324 38 H 5.131474 4.526946 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749569 5.408295 42 H 5.648139 2.990561 5.848293 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586722 44 H 7.925310 5.990112 6.566872 4.655658 3.121571 45 H 4.421453 8.664852 12.603464 6.928713 7.922327 46 H 4.892313 7.451875 10.081780 3.977677 6.233399 47 H 6.760437 10.823890 14.448625 8.405979 9.670292 48 H 7.097881 9.900872 12.327862 6.218374 8.362537 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926588 13.013910 0.000000 10 C 3.206092 2.955353 4.401926 10.343948 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578124 2.420345 3.594050 10.431953 1.543457 13 C 4.636087 3.281087 4.147202 11.760151 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245450 12.876861 2.557954 17 C 5.434110 3.598614 4.517765 12.113402 2.540567 18 C 1.375796 6.064685 7.816648 6.845032 4.389745 19 C 6.826809 4.960226 4.705507 14.159715 3.846174 20 C 6.768903 4.565713 4.953675 13.457320 3.829719 21 C 6.083201 2.197313 1.321075 12.483436 3.520755 22 C 2.309340 6.452525 7.902714 7.752306 4.739246 23 C 7.345143 5.140580 5.021293 14.397187 4.310287 24 C 2.448478 6.838356 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076891 4.057656 26 C 3.734519 7.966529 9.785637 4.820135 6.773413 27 C 2.820505 6.748574 8.843649 4.820528 5.594305 28 C 4.865264 8.865832 10.773464 3.501910 7.877763 29 C 4.201956 7.785074 9.922372 3.501764 6.885877 30 C 5.056011 8.788090 10.840031 2.586259 7.930623 31 C 6.448483 9.941467 12.019009 1.159561 9.250389 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464417 2.150590 34 H 3.977657 3.295389 3.911184 11.033750 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219194 6.383880 7.831075 10.051022 3.485416 38 H 3.790004 2.022842 4.123776 9.716370 1.926985 39 H 5.191652 3.547489 4.891099 11.394724 2.708173 40 H 7.568697 5.763567 5.187536 15.010766 4.704404 41 H 7.498564 5.172979 5.592714 13.845727 4.699414 42 H 6.386684 3.221632 2.148601 13.040656 3.915747 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239505 2.096557 2.144253 12.324718 4.891243 45 H 4.094887 8.304325 9.957579 5.620082 7.044959 46 H 2.438862 6.064754 8.217643 5.637022 4.838460 47 H 5.828487 9.780646 11.619480 3.483735 8.844222 48 H 4.828515 7.984488 10.186917 3.483564 7.229459 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993839 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193603 5.855038 7.017631 5.293053 4.109041 28 C 7.334701 7.787174 9.377774 7.640233 5.960083 29 C 6.551964 7.125550 8.283551 6.557384 5.490749 30 C 7.512257 8.002917 9.385556 7.633564 6.287920 31 C 8.883956 9.332416 10.683371 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334654 6.773781 8.533721 6.910387 4.843384 46 H 4.539677 5.299275 6.185968 4.506505 3.701972 47 H 8.272092 8.666204 10.353241 8.623265 6.853545 48 H 7.011936 7.589968 8.540402 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182261 6.836477 4.138223 4.804113 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083484 25 C 4.525718 4.135699 7.347301 5.119577 4.766329 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091671 7.500130 2.474412 9.379047 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407518 8.662803 3.750553 10.676338 10.014050 30 C 10.429317 9.877559 4.258803 11.740253 11.245351 31 C 11.772181 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065721 4.017385 5.210511 43 H 7.544014 8.250230 2.210283 8.889646 9.512393 44 H 5.393263 4.648679 8.085244 5.858489 5.160899 45 H 9.206328 9.448681 2.733147 10.574226 10.794304 46 H 7.338035 6.552475 2.660212 8.576793 7.901074 47 H 11.206760 11.074433 4.640932 12.568361 12.452171 48 H 9.750066 8.750502 4.615133 10.960466 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896169 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202363 8.122373 0.000000 26 C 8.912018 3.017935 11.033318 1.399095 9.211195 27 C 8.140963 3.764919 9.692030 1.398718 8.031371 28 C 9.995257 4.397660 12.129704 2.417545 10.091978 29 C 9.311925 4.943820 10.918196 2.418290 9.023424 30 C 10.180755 5.202235 12.081994 2.792497 10.010076 31 C 11.435988 6.605465 13.346897 4.219194 11.123342 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661789 3.880025 34 H 2.642349 4.406188 5.187507 5.937283 4.126708 35 H 6.316049 4.846365 5.701783 4.825975 6.494116 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692765 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040451 5.599357 3.221508 39 H 4.668128 7.182935 3.363000 7.318868 4.213461 40 H 4.589901 8.502855 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740752 5.274187 42 H 1.077115 6.822263 4.895849 8.238256 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727431 8.732393 1.077059 45 H 9.000742 2.719392 11.276762 2.156605 9.518162 46 H 7.564449 4.027196 8.791895 2.139454 7.352879 47 H 10.826357 5.055561 13.115512 3.397028 10.980808 48 H 9.685547 5.882181 11.069361 3.398071 9.184637 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702831 5.015476 6.812535 6.246689 7.051494 34 H 6.926110 6.455728 8.163722 7.767728 8.539669 35 H 6.178036 4.575522 7.103512 5.757180 6.927188 36 H 7.653878 6.268794 8.694723 7.498271 8.630452 37 H 6.517009 5.459047 7.590395 6.699645 7.673564 38 H 6.893158 5.304389 7.759147 6.382729 7.540169 39 H 8.694830 6.926221 9.576349 7.996867 9.269806 40 H 11.122582 10.212830 12.353140 11.537419 12.547657 41 H 11.112823 9.388615 12.037281 10.458559 11.743537 42 H 9.189129 8.637091 10.351257 9.863145 10.662426 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824023 8.501929 10.603468 9.386296 10.405868 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369740 3.318823 0.000000 34 H 9.909646 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970896 2.478217 4.894753 4.821677 1.768294 38 H 8.712995 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278373 4.487961 4.651814 3.448699 40 H 13.900912 4.516142 6.118426 4.701626 6.456240 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963644 4.685916 3.630385 2.540571 6.708078 43 H 6.614387 5.154723 4.596220 5.166086 5.904498 44 H 11.431869 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859163 6.894194 6.664329 46 H 4.584628 5.546046 4.577556 5.998561 3.685749 47 H 2.667699 8.937589 7.673759 8.976694 8.130993 48 H 2.667345 8.015179 6.766096 8.330138 5.952865 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337564 4.233711 43 H 6.830314 5.665800 6.565454 8.234397 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585292 45 H 7.989397 6.769435 7.382056 9.192559 11.158769 46 H 5.410857 4.803432 4.449011 5.924443 9.460431 47 H 9.689968 8.521334 8.766933 10.624886 13.251716 48 H 7.718201 7.075920 6.508069 7.981013 11.877242 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468508 4.156261 9.291873 0.000000 45 H 11.550448 9.158567 2.244479 10.208106 0.000000 46 H 8.378218 8.119787 4.776444 7.796069 4.282053 47 H 13.082083 11.137529 4.688972 11.499886 2.448325 48 H 10.401999 10.321809 6.323699 9.439471 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194764394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796601149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000696 -0.000003250 -0.000002030 2 9 0.000000410 -0.000003346 -0.000000801 3 9 0.000000123 0.000000004 -0.000000522 4 8 -0.000000242 0.000001380 0.000000629 5 7 -0.000000466 -0.000001700 0.000002871 6 7 0.000000354 0.000000165 -0.000001458 7 7 -0.000000905 -0.000000207 0.000003959 8 7 -0.000001002 -0.000002155 0.000005026 9 7 -0.000000400 0.000004837 0.000000372 10 6 0.000000023 -0.000000275 0.000000024 11 6 0.000000442 -0.000000622 -0.000001873 12 6 -0.000000183 -0.000001810 0.000001349 13 6 0.000000068 -0.000000215 -0.000000148 14 6 0.000000601 0.000001015 -0.000003098 15 6 0.000000357 -0.000001070 -0.000001657 16 6 0.000000232 -0.000001734 -0.000000544 17 6 -0.000000144 0.000001397 0.000000137 18 6 0.000000391 -0.000000668 -0.000001259 19 6 0.000000237 -0.000001711 -0.000000703 20 6 -0.000000099 0.000001496 0.000000037 21 6 -0.000000614 -0.000002899 0.000003704 22 6 0.000000509 -0.000002474 -0.000001692 23 6 0.000000097 -0.000000060 -0.000000414 24 6 0.000000177 0.000000495 -0.000000973 25 6 -0.000001012 -0.000000579 0.000005232 26 6 0.000000209 -0.000000197 -0.000001056 27 6 -0.000000038 0.000002334 -0.000000544 28 6 0.000000080 0.000000903 -0.000000663 29 6 -0.000000189 0.000003473 -0.000000257 30 6 -0.000000120 0.000002749 -0.000000253 31 6 -0.000000270 0.000003900 0.000000071 32 1 0.000000637 -0.000001818 -0.000002370 33 1 -0.000000247 -0.000001634 0.000001649 34 1 0.000000040 -0.000003168 0.000000793 35 1 0.000000417 0.000002202 -0.000002589 36 1 0.000000602 0.000001334 -0.000003185 37 1 0.000000916 0.000000720 -0.000004420 38 1 -0.000000508 0.000001433 0.000001900 39 1 -0.000000276 0.000002599 0.000000474 40 1 0.000000417 -0.000002925 -0.000001010 41 1 -0.000000233 0.000002756 0.000000244 42 1 -0.000000401 -0.000004216 0.000003109 43 1 0.000000574 -0.000003410 -0.000001710 44 1 -0.000001387 0.000000433 0.000006212 45 1 0.000000407 -0.000001613 -0.000001359 46 1 -0.000000077 0.000002883 -0.000000557 47 1 0.000000137 0.000000359 -0.000000728 48 1 -0.000000340 0.000004890 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000018 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= -1.36D-11 DEPred=-2.26D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.75073506D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 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0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 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0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 0.00000 0.00000 0.00000 -3.13940 D87 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06972 0.00000 0.00000 0.00003 0.00003 -3.06969 D90 0.07158 0.00000 0.00000 0.00003 0.00003 0.07161 D91 0.07390 0.00000 0.00000 0.00003 0.00003 0.07393 D92 -3.06799 0.00000 0.00000 0.00003 0.00003 -3.06796 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.160238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564559 2.599849 2 9 0 -3.557523 -0.954946 1.730064 3 9 0 -6.923279 -0.957162 -1.512503 4 8 0 -0.782778 0.322824 -1.210381 5 7 0 -2.190301 1.985953 0.815394 6 7 0 1.565139 -1.041409 0.233799 7 7 0 -1.982445 2.729208 -0.292494 8 7 0 -3.806073 3.454704 0.810808 9 7 0 8.666786 0.761381 -1.745555 10 6 0 -1.503946 -0.181646 -0.113382 11 6 0 -0.863046 -1.543070 0.272765 12 6 0 -1.380795 0.813995 1.059560 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774477 -2.470806 -0.935619 15 6 0 0.493388 -1.361064 0.887102 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407206 -0.213526 -1.795958 18 6 0 2.658289 -0.932646 1.062056 19 6 0 -5.260554 -0.968892 0.133987 20 6 0 -4.733961 -0.399614 -2.159411 21 6 0 -3.286094 2.421705 1.449380 22 6 0 2.398955 -1.179850 2.382901 23 6 0 -5.637167 -0.774501 -1.182763 24 6 0 3.955668 -0.572923 0.480652 25 6 0 -2.976460 3.597022 -0.247341 26 6 0 5.120972 -0.529095 1.253706 27 6 0 4.036756 -0.264991 -0.881337 28 6 0 6.332996 -0.185591 0.687558 29 6 0 5.244086 0.079137 -1.459173 30 6 0 6.400914 0.121021 -0.675743 31 6 0 7.650898 0.474463 -1.265731 32 1 0 -1.516429 -1.984723 1.025794 33 1 0 -0.338440 1.115717 1.144984 34 1 0 -1.705059 0.377095 1.998839 35 1 0 -0.101385 -2.047778 -1.676932 36 1 0 -1.756115 -2.607136 -1.386215 37 1 0 -0.393858 -3.444494 -0.632658 38 1 0 -1.026621 1.258984 -1.300825 39 1 0 -2.679431 0.074210 -2.539690 40 1 0 -5.971774 -1.258437 0.891828 41 1 0 -5.066948 -0.258641 -3.176645 42 1 0 -3.653559 1.968099 2.354581 43 1 0 3.073661 -1.158549 3.221173 44 1 0 -3.098441 4.356333 -1.001413 45 1 0 5.086147 -0.769622 2.306651 46 1 0 3.136916 -0.298978 -1.476862 47 1 0 7.227900 -0.155399 1.291801 48 1 0 5.297845 0.316123 -2.511845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666597 3.075631 4.858653 7 N 5.852347 4.488274 6.284075 2.841197 1.350203 8 N 7.008625 4.511300 5.880418 4.799395 2.183568 9 N 9.328522 12.824174 15.686231 9.474862 11.222049 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141140 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210129 1.351995 3.580547 3.719839 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251644 9.921462 4.310582 5.664617 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785913 3.399152 5.780883 4.212627 1.338873 22 C 1.710330 5.996366 10.105830 5.029228 5.791429 23 C 7.462257 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066697 5.110267 6.665796 25 C 6.972076 4.996817 6.157809 4.057100 2.083985 26 C 4.692452 8.701984 12.365239 6.453817 7.744178 27 C 4.963106 8.060305 10.999993 4.866385 6.835341 28 C 6.063484 9.975023 13.459733 7.382066 8.796507 29 C 6.277297 9.418539 12.211533 6.036918 8.004980 30 C 6.748448 10.301266 13.393908 7.206386 8.916863 31 C 8.171240 11.689598 14.646402 8.435221 10.171769 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184657 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974615 6.910479 2.510322 5.181337 36 H 4.820729 3.960555 5.425675 3.092405 5.111954 37 H 3.909473 4.667877 7.042321 3.831149 5.900324 38 H 5.131480 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938880 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648145 2.990559 5.848296 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058487 6.586727 44 H 7.925318 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664862 12.603469 6.928726 7.922357 46 H 4.892311 7.451857 10.081766 3.977644 6.233345 47 H 6.760438 10.823895 14.448627 8.405985 9.670309 48 H 7.097880 9.900856 12.327848 6.218347 8.362487 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926566 13.013885 0.000000 10 C 3.206089 2.955353 4.401927 10.343939 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431938 1.543457 13 C 4.636085 3.281086 4.147204 11.760142 1.526418 14 C 2.980691 5.377075 6.881297 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245450 12.876853 2.557954 17 C 5.434108 3.598615 4.517769 12.113393 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389744 19 C 6.826808 4.960224 4.705507 14.159708 3.846174 20 C 6.768901 4.565715 4.953680 13.457311 3.829718 21 C 6.083195 2.197313 1.321075 12.483415 3.520755 22 C 2.309340 6.452529 7.902717 7.752306 4.739248 23 C 7.345141 5.140579 5.021296 14.397179 4.310287 24 C 2.448478 6.838348 8.750738 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076865 4.057656 26 C 3.734517 7.966542 9.785650 4.820135 6.773417 27 C 2.820504 6.748536 8.843611 4.820528 5.594289 28 C 4.865263 8.865839 10.773470 3.501910 7.877764 29 C 4.201955 7.785034 9.922331 3.501764 6.885862 30 C 5.056010 8.788073 10.840013 2.586259 7.930616 31 C 6.448482 9.941446 12.018987 1.159561 9.250381 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017791 2.715225 4.196071 9.464401 2.150590 34 H 3.977652 3.295389 3.911184 11.033737 2.194109 35 H 2.727815 5.317391 7.084552 9.207438 2.809682 36 H 4.013312 5.451974 6.765733 10.959603 2.750763 37 H 3.219198 6.383879 7.831076 10.051030 3.485416 38 H 3.790000 2.022842 4.123777 9.716354 1.926985 39 H 5.191649 3.547492 4.891105 11.394714 2.708173 40 H 7.568696 5.763565 5.187535 15.010759 4.704404 41 H 7.498562 5.172980 5.592720 13.845718 4.699414 42 H 6.386678 3.221632 2.148601 13.040636 3.915748 43 H 3.348696 7.281807 8.626860 7.722536 5.747006 44 H 7.239499 2.096557 2.144253 12.324691 4.891244 45 H 4.094885 8.304358 9.957614 5.620082 7.044970 46 H 2.438862 6.064692 8.217583 5.637022 4.838434 47 H 5.828486 9.780665 11.619500 3.483735 8.844228 48 H 4.828515 7.984430 10.186857 3.483564 7.229437 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544052 6.993836 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641879 8.275834 6.581770 4.716047 27 C 5.193602 5.855011 7.017619 5.293064 4.109040 28 C 7.334700 7.787177 9.377774 7.640228 5.960082 29 C 6.551963 7.125523 8.283538 6.557394 5.490748 30 C 7.512256 8.002905 9.385549 7.633567 6.287919 31 C 8.883955 9.332403 10.683363 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230442 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334652 6.773804 8.533729 6.910373 4.843383 46 H 4.539676 5.299232 6.185948 4.506526 3.701972 47 H 8.272091 8.666216 10.353245 8.623257 6.853544 48 H 7.011935 7.589931 8.540383 6.864733 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410689 4.182264 6.836474 4.138224 4.804116 22 C 6.631672 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887895 7.715182 1.466500 9.231236 9.083480 25 C 4.525717 4.135702 7.347299 5.119577 4.766332 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091660 7.500117 2.474411 9.379037 8.864371 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407507 8.662790 3.750553 10.676328 10.014038 30 C 10.429311 9.877552 4.258803 11.740247 11.245345 31 C 11.772175 11.092166 5.685481 13.067061 12.447787 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650999 4.234489 5.202746 35 H 4.557934 3.782474 4.044919 5.573190 4.940647 36 H 3.381487 2.936557 5.318356 4.156435 3.786628 37 H 4.560224 4.568664 4.300819 5.513718 5.517133 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695440 7.065717 4.017386 5.210514 43 H 7.544015 8.250232 2.210283 8.889648 9.512393 44 H 5.393262 4.648682 8.085242 5.858488 5.160903 45 H 9.206337 9.448688 2.733146 10.574233 10.794310 46 H 7.338017 6.552455 2.660211 8.576778 7.901057 47 H 11.206765 11.074436 4.640932 12.568365 12.452174 48 H 9.750050 8.750483 4.615133 10.960451 10.063480 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896161 2.531850 9.738073 0.000000 25 C 2.087128 7.657137 5.202364 8.122365 0.000000 26 C 8.912030 3.017936 11.033320 1.399094 9.211209 27 C 8.140928 3.764918 9.692020 1.398718 8.031331 28 C 9.995262 4.397661 12.129704 2.417545 10.091985 29 C 9.311889 4.943819 10.918185 2.418290 9.023382 30 C 10.180738 5.202235 12.081988 2.792497 10.010057 31 C 11.435969 6.605465 13.346890 4.219194 11.123319 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238353 3.780925 6.088336 4.661781 3.880025 34 H 2.642349 4.406190 5.187508 5.937277 4.126707 35 H 6.316050 4.846364 5.701783 4.825976 6.494117 36 H 5.972494 5.788608 4.296802 6.344106 6.424784 37 H 6.863834 4.692762 5.909633 5.329517 7.510076 38 H 3.744431 5.590377 5.040450 5.599352 3.221509 39 H 4.668132 7.182936 3.363000 7.318865 4.213466 40 H 4.589900 8.502856 2.156405 9.959573 5.817654 41 H 5.635229 9.353976 2.137014 9.740749 5.274192 42 H 1.077115 6.822265 4.895852 8.238248 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440972 44 H 3.128000 8.504367 5.727432 8.732385 1.077059 45 H 9.000773 2.719394 11.276768 2.156605 9.518198 46 H 7.564395 4.027194 8.791880 2.139454 7.352816 47 H 10.826374 5.055563 13.115515 3.397027 10.980828 48 H 9.685495 5.882180 11.069346 3.398071 9.184574 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702842 5.015443 6.812540 6.246658 7.051480 34 H 6.926117 6.455705 8.163725 7.767705 8.539658 35 H 6.178029 4.575534 7.103506 5.757190 6.927190 36 H 7.653872 6.268804 8.694718 7.498280 8.630454 37 H 6.516998 5.459068 7.590388 6.699665 7.673570 38 H 6.893167 5.304362 7.759151 6.382702 7.540157 39 H 8.694832 6.926208 9.576349 7.996853 9.269798 40 H 11.122585 10.212821 12.353140 11.537409 12.547652 41 H 11.112824 9.388605 12.037280 10.458547 11.743530 42 H 9.189140 8.637059 10.351262 9.863112 10.662410 43 H 2.908370 4.307735 4.241358 5.305492 5.281464 44 H 9.824038 8.501887 10.603476 9.386251 10.405848 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369724 3.318823 0.000000 34 H 9.909633 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512963 1.770743 37 H 8.970903 2.478217 4.894753 4.821677 1.768294 38 H 8.712981 4.021778 2.544818 3.482210 3.454301 39 H 10.416279 4.278371 4.487962 4.651815 3.448696 40 H 13.900906 4.516142 6.118426 4.701626 6.456241 41 H 12.881484 5.765938 6.551650 6.204199 5.486982 42 H 11.963626 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596225 5.166089 5.904496 44 H 11.431845 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859191 6.894214 6.664315 46 H 4.584629 5.546047 4.577504 5.998524 3.685773 47 H 2.667699 8.937588 7.673774 8.976704 8.130983 48 H 2.667345 8.015180 6.766053 8.330106 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337568 4.233710 43 H 6.830312 5.665797 6.565458 8.234398 9.341077 44 H 7.102100 8.264603 3.738403 4.569294 6.585290 45 H 7.989385 6.769412 7.382077 9.192566 11.158776 46 H 5.410875 4.803470 4.448964 5.924421 9.460417 47 H 9.689960 8.521320 8.766944 10.624888 13.251719 48 H 7.718215 7.075951 6.508029 7.980992 11.877228 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468513 4.156261 9.291878 0.000000 45 H 11.550453 9.158596 2.244485 10.208143 0.000000 46 H 8.378202 8.119738 4.776441 7.796002 4.282053 47 H 13.082085 11.137545 4.688975 11.499908 2.448325 48 H 10.401983 10.321762 6.323697 9.439403 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197734647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799571401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2496 2073. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000569 -0.000003309 -0.000002016 2 9 0.000000391 -0.000003337 -0.000000879 3 9 0.000000113 0.000000001 -0.000000524 4 8 -0.000000219 0.000001367 0.000000642 5 7 -0.000000656 -0.000001781 0.000003162 6 7 0.000000154 0.000000075 -0.000001260 7 7 -0.000000669 -0.000000147 0.000003903 8 7 -0.000000855 -0.000002323 0.000005161 9 7 -0.000000396 0.000004819 0.000000365 10 6 0.000000021 -0.000000336 0.000000009 11 6 0.000000450 -0.000000587 -0.000001767 12 6 -0.000000162 -0.000001839 0.000001312 13 6 -0.000000012 -0.000000220 -0.000000122 14 6 0.000000620 0.000001008 -0.000003108 15 6 0.000000639 -0.000000957 -0.000001855 16 6 0.000000217 -0.000001748 -0.000000531 17 6 -0.000000080 0.000001406 0.000000200 18 6 0.000000184 -0.000000659 -0.000001575 19 6 0.000000353 -0.000001706 -0.000000649 20 6 -0.000000135 0.000001500 0.000000000 21 6 -0.000000613 -0.000002834 0.000003581 22 6 0.000000555 -0.000002469 -0.000001534 23 6 0.000000056 -0.000000070 -0.000000407 24 6 0.000000216 0.000000507 -0.000001006 25 6 -0.000001293 -0.000000469 0.000005161 26 6 0.000000315 -0.000000163 -0.000000994 27 6 0.000000011 0.000002354 -0.000000703 28 6 0.000000105 0.000000958 -0.000000777 29 6 -0.000000097 0.000003427 -0.000000134 30 6 -0.000000098 0.000002759 -0.000000360 31 6 -0.000000443 0.000003875 0.000000171 32 1 0.000000653 -0.000001810 -0.000002395 33 1 -0.000000251 -0.000001624 0.000001652 34 1 0.000000041 -0.000003156 0.000000754 35 1 0.000000407 0.000002190 -0.000002576 36 1 0.000000607 0.000001332 -0.000003186 37 1 0.000000906 0.000000731 -0.000004429 38 1 -0.000000515 0.000001435 0.000001902 39 1 -0.000000271 0.000002611 0.000000465 40 1 0.000000410 -0.000002930 -0.000001022 41 1 -0.000000245 0.000002765 0.000000225 42 1 -0.000000352 -0.000004162 0.000003015 43 1 0.000000644 -0.000003397 -0.000001625 44 1 -0.000001360 0.000000427 0.000006205 45 1 0.000000389 -0.000001584 -0.000001314 46 1 -0.000000066 0.000002841 -0.000000526 47 1 0.000000112 0.000000391 -0.000000707 48 1 -0.000000352 0.000004839 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000051 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.18D-11 DEPred=-4.16D-12 R=-5.25D+00 Trust test=-5.25D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.96656944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02673 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 -0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 -0.00000 0.00000 -0.00001 -0.00001 1.97090 D14 -2.23654 0.00000 0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 -0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 -0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 -0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79418 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 -0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00000 -0.00000 -3.03997 D49 0.10134 -0.00000 0.00000 -0.00001 -0.00001 0.10133 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 -0.00000 0.00000 -0.00001 -0.00001 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 0.00000 0.00000 -0.00001 -0.00001 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04227 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84488 -0.00000 0.00000 -0.00002 -0.00002 1.84486 D64 -1.29066 -0.00000 0.00000 -0.00002 -0.00002 -1.29068 D65 -2.27490 -0.00000 0.00000 -0.00002 -0.00002 -2.27492 D66 0.87274 -0.00000 0.00000 -0.00002 -0.00002 0.87273 D67 -0.18633 -0.00000 0.00000 -0.00002 -0.00002 -0.18635 D68 2.96132 -0.00000 0.00000 -0.00002 -0.00002 2.96130 D69 0.00563 -0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D71 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13941 D87 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06969 -0.00000 0.00000 -0.00009 -0.00009 -3.06977 D90 0.07161 -0.00000 0.00000 -0.00009 -0.00009 0.07152 D91 0.07393 -0.00000 0.00000 -0.00009 -0.00009 0.07383 D92 -3.06796 -0.00000 0.00000 -0.00009 -0.00009 -3.06805 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13958 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.586919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564546 2.599834 2 9 0 -3.557521 -0.954981 1.730053 3 9 0 -6.923280 -0.957158 -1.512511 4 8 0 -0.782784 0.322852 -1.210373 5 7 0 -2.190316 1.985948 0.815424 6 7 0 1.565144 -1.041406 0.233785 7 7 0 -1.982462 2.729219 -0.292454 8 7 0 -3.806101 3.454685 0.810851 9 7 0 8.666815 0.761322 -1.745555 10 6 0 -1.503949 -0.181636 -0.113381 11 6 0 -0.863042 -1.543062 0.272747 12 6 0 -1.380805 0.813991 1.059574 13 6 0 -2.968590 -0.394115 -0.487055 14 6 0 -0.774470 -2.470781 -0.935648 15 6 0 0.493391 -1.361057 0.887086 16 6 0 -3.929601 -0.773000 0.443068 17 6 0 -3.407212 -0.213496 -1.795956 18 6 0 2.658292 -0.932637 1.062045 19 6 0 -5.260553 -0.968908 0.133977 20 6 0 -4.733966 -0.399585 -2.159411 21 6 0 -3.286116 2.421683 1.449412 22 6 0 2.398953 -1.179834 2.382891 23 6 0 -5.637169 -0.774496 -1.182769 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976485 3.597023 -0.247294 26 6 0 5.120956 -0.528989 1.253725 27 6 0 4.036791 -0.265107 -0.881370 28 6 0 6.332986 -0.185500 0.687579 29 6 0 5.244127 0.079004 -1.459203 30 6 0 6.400933 0.120991 -0.675747 31 6 0 7.650922 0.474417 -1.265732 32 1 0 -1.516421 -1.984728 1.025772 33 1 0 -0.338452 1.115716 1.145005 34 1 0 -1.705068 0.377075 1.998847 35 1 0 -0.101379 -2.047742 -1.676956 36 1 0 -1.756107 -2.607109 -1.386246 37 1 0 -0.393848 -3.444472 -0.632700 38 1 0 -1.026630 1.259013 -1.300803 39 1 0 -2.679438 0.074257 -2.539683 40 1 0 -5.971770 -1.258472 0.891813 41 1 0 -5.066954 -0.258595 -3.176642 42 1 0 -3.653579 1.968063 2.354606 43 1 0 3.073658 -1.158536 3.221164 44 1 0 -3.098470 4.356343 -1.001356 45 1 0 5.086111 -0.769416 2.306693 46 1 0 3.136969 -0.299173 -1.476916 47 1 0 7.227873 -0.155225 1.291845 48 1 0 5.297908 0.315898 -2.511896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941235 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666602 3.075640 4.858668 7 N 5.852325 4.488282 6.284075 2.841198 1.350203 8 N 7.008604 4.511306 5.880406 4.799393 2.183568 9 N 9.328523 12.824193 15.686253 9.474893 11.222104 10 C 3.786700 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543421 2.883903 6.361731 2.398230 1.445130 13 C 4.970079 2.361563 4.124093 2.411427 2.822563 14 C 3.954068 4.141133 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805653 2.977164 4.290671 16 C 5.210120 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251645 9.921464 4.310584 5.664623 19 C 6.520853 2.334088 2.340026 4.850395 4.315310 20 C 7.351497 4.101269 2.349992 4.127278 4.583728 21 C 5.785893 3.399159 5.780875 4.212626 1.338873 22 C 1.710329 5.996360 10.105828 5.029220 5.791418 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625949 11.066705 5.110278 6.665816 25 C 6.972054 4.996824 6.157802 4.057098 2.083985 26 C 4.692450 8.701973 12.365234 6.453803 7.744142 27 C 4.963110 8.060337 11.000019 4.866441 6.835439 28 C 6.063482 9.975018 13.459734 7.382061 8.796489 29 C 6.277299 9.418571 12.211562 6.036972 8.005080 30 C 6.748449 10.301281 13.393924 7.206411 8.916906 31 C 8.171240 11.689615 14.646422 8.435250 10.171819 32 H 2.788484 2.392170 6.060767 3.295981 4.032945 33 H 3.236934 3.872012 7.397240 2.524652 2.072517 34 H 3.184638 2.297435 6.429584 3.339557 2.055341 35 H 4.386745 4.974610 6.910481 2.510324 5.181338 36 H 4.820735 3.960547 5.425675 3.092404 5.111952 37 H 3.909489 4.667868 7.042321 3.831150 5.900324 38 H 5.131463 4.526948 6.302912 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892370 40 H 6.938874 2.573587 2.603255 5.817676 4.983120 41 H 8.298855 5.180637 2.589067 4.749569 5.408290 42 H 5.648126 2.990566 5.848287 4.863873 2.123803 43 H 2.442527 6.799807 11.062865 6.058479 6.586713 44 H 7.925296 5.990116 6.566867 4.655657 3.121571 45 H 4.421451 8.664833 12.603453 6.928689 7.922266 46 H 4.892317 7.451908 10.081806 3.977741 6.233504 47 H 6.760435 10.823879 14.448620 8.405966 9.670257 48 H 7.097883 9.900903 12.327889 6.218426 8.362632 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028379 2.251498 0.000000 9 N 7.589554 10.926629 13.013956 0.000000 10 C 3.206098 2.955354 4.401924 10.343965 0.000000 11 C 2.479772 4.452520 5.824828 10.010090 1.553492 12 C 3.578134 2.420345 3.594049 10.431979 1.543457 13 C 4.636092 3.281087 4.147198 11.760166 1.526418 14 C 2.980685 5.377076 6.881293 10.012008 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074049 4.245449 12.876874 2.557954 17 C 5.434115 3.598611 4.517755 12.113419 2.540567 18 C 1.375796 6.064689 7.816653 6.845032 4.389747 19 C 6.826812 4.960228 4.705504 14.159728 3.846174 20 C 6.768907 4.565711 4.953664 13.457336 3.829719 21 C 6.083211 2.197313 1.321075 12.483475 3.520753 22 C 2.309340 6.452515 7.902706 7.752306 4.739242 23 C 7.345147 5.140580 5.021285 14.397201 4.310287 24 C 2.448479 6.838369 8.750762 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076938 4.057654 26 C 3.734521 7.966502 9.785610 4.820134 6.773405 27 C 2.820505 6.748646 8.843722 4.820528 5.594335 28 C 4.865266 8.865818 10.773450 3.501910 7.877760 29 C 4.201957 7.785148 9.922449 3.501764 6.885906 30 C 5.056012 8.788121 10.840066 2.586259 7.930637 31 C 6.448485 9.941503 12.019050 1.159561 9.250405 32 H 3.318606 4.916931 5.905594 10.905015 2.132831 33 H 3.017810 2.715225 4.196072 9.464447 2.150591 34 H 3.977665 3.295388 3.911183 11.033773 2.194108 35 H 2.727809 5.317393 7.084550 9.207430 2.809683 36 H 4.013308 5.451973 6.765727 10.959596 2.750762 37 H 3.219189 6.383880 7.831072 10.051008 3.485415 38 H 3.790011 2.022842 4.123775 9.716398 1.926985 39 H 5.191658 3.547483 4.891088 11.394742 2.708172 40 H 7.568699 5.763570 5.187535 15.010778 4.704404 41 H 7.498569 5.172974 5.592700 13.845744 4.699414 42 H 6.386694 3.221632 2.148601 13.040692 3.915747 43 H 3.348696 7.281792 8.626847 7.722535 5.747000 44 H 7.239514 2.096557 2.144254 12.324769 4.891242 45 H 4.094891 8.304260 9.957510 5.620081 7.044937 46 H 2.438861 6.064873 8.217759 5.637021 4.838509 47 H 5.828490 9.780607 11.619440 3.483735 8.844211 48 H 4.828515 7.984599 10.187031 3.483564 7.229500 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483952 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400570 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850223 5.816255 20 C 4.712428 4.803989 2.431739 4.633039 6.126241 21 C 4.793227 2.523263 3.432120 5.994421 5.376802 22 C 3.901955 4.473597 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497086 24 C 4.919799 5.544070 6.993845 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157062 26 C 6.148081 6.641852 8.275825 6.581790 4.716049 27 C 5.193604 5.855089 7.017656 5.293031 4.109042 28 C 7.334704 7.787165 9.377772 7.640242 5.960084 29 C 6.551966 7.125599 8.283576 6.557364 5.490750 30 C 7.512260 8.002939 9.385569 7.633560 6.287921 31 C 8.883959 9.332441 10.683386 8.931427 7.696352 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625431 34 H 2.715760 1.085484 2.893256 4.193752 3.015019 35 H 2.153178 4.161134 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641032 6.465977 41 H 5.587577 5.716962 3.413997 5.323649 6.974722 42 H 4.944616 2.859107 3.758209 6.230440 5.516703 43 H 4.933419 5.329688 7.130497 5.814564 3.485213 44 H 6.436106 4.443655 4.779982 7.212137 7.011159 45 H 6.334657 6.773735 8.533703 6.910414 4.843387 46 H 4.539678 5.299359 6.186008 4.506463 3.701974 47 H 8.272095 8.666179 10.353232 8.623283 6.853546 48 H 7.011938 7.590039 8.540438 6.864685 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743564 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081299 2.420960 0.000000 21 C 3.410689 4.182253 6.836482 4.138222 4.804105 22 C 6.631668 7.218595 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715192 1.466500 9.231242 9.083490 25 C 4.525718 4.135691 7.347305 5.119576 4.766320 26 C 9.090065 9.062546 2.502876 10.450986 10.430040 27 C 8.091692 7.500154 2.474413 9.379065 8.864403 28 C 10.282297 10.051874 3.768530 11.633157 11.429287 29 C 9.407541 8.662829 3.750554 10.676359 10.014073 30 C 10.429328 9.877573 4.258804 11.740263 11.245364 31 C 11.772194 11.092190 5.685482 13.067079 12.447810 32 H 2.762474 3.830731 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630854 5.440121 5.704020 34 H 2.948163 4.200785 4.651005 4.234487 5.202742 35 H 4.557932 3.782479 4.044919 5.573189 4.940652 36 H 3.381482 2.936561 5.318356 4.156431 3.786632 37 H 4.560218 4.568669 4.300818 5.513713 5.517137 38 H 3.949354 2.842644 4.895409 4.994830 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353147 4.695430 7.065726 4.017382 5.210503 43 H 7.544010 8.250228 2.210283 8.889643 9.512390 44 H 5.393264 4.648671 8.085248 5.858488 5.160891 45 H 9.206311 9.448667 2.733147 10.574211 10.794293 46 H 7.338069 6.552513 2.660213 8.576823 7.901107 47 H 11.206751 11.074427 4.640932 12.568353 12.452166 48 H 9.750098 8.750539 4.615134 10.960495 10.063530 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761448 8.800993 0.000000 24 C 7.896183 2.531850 9.738081 0.000000 25 C 2.087128 7.657125 5.202358 8.122388 0.000000 26 C 8.911993 3.017932 11.033315 1.399095 9.211167 27 C 8.141029 3.764922 9.692049 1.398718 8.031448 28 C 9.995244 4.397658 12.129704 2.417546 10.091963 29 C 9.311993 4.943822 10.918217 2.418290 9.023505 30 C 10.180785 5.202235 12.082005 2.792498 10.010112 31 C 11.436024 6.605465 13.346910 4.219195 11.123384 32 H 4.767363 4.221348 4.829376 5.677516 5.908336 33 H 3.238353 3.780912 6.088336 4.661803 3.880026 34 H 2.642349 4.406182 5.187505 5.937293 4.126707 35 H 6.316049 4.846367 5.701784 4.825973 6.494116 36 H 5.972489 5.788612 4.296802 6.344103 6.424779 37 H 6.863831 4.692772 5.909633 5.329510 7.510074 38 H 3.744430 5.590366 5.040451 5.599367 3.221507 39 H 4.668120 7.182933 3.363000 7.318876 4.213451 40 H 4.589901 8.502853 2.156405 9.959578 5.817657 41 H 5.635215 9.353975 2.137014 9.740758 5.274176 42 H 1.077115 6.822257 4.895843 8.238270 3.143541 43 H 7.510246 1.076282 9.768347 2.937915 8.440958 44 H 3.128000 8.504354 5.727426 8.732408 1.077059 45 H 9.000679 2.719387 11.276750 2.156606 9.518093 46 H 7.564554 4.027200 8.791925 2.139454 7.353002 47 H 10.826321 5.055558 13.115506 3.397028 10.980766 48 H 9.685646 5.882184 11.069391 3.398071 9.184758 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702808 5.015538 6.812524 6.246748 7.051519 34 H 6.926094 6.455772 8.163714 7.767771 8.539688 35 H 6.178049 4.575499 7.103522 5.757160 6.927184 36 H 7.653890 6.268775 8.694732 7.498253 8.630448 37 H 6.517032 5.459007 7.590410 6.699608 7.673553 38 H 6.893141 5.304442 7.759139 6.382782 7.540191 39 H 8.694827 6.926248 9.576350 7.996896 9.269821 40 H 11.122577 10.212847 12.353137 11.537438 12.547667 41 H 11.112821 9.388636 12.037283 10.458583 11.743550 42 H 9.189107 8.637151 10.351246 9.863207 10.662453 43 H 2.908363 4.307740 4.241352 5.305495 5.281464 44 H 9.823993 8.502009 10.603453 9.386383 10.405906 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369768 3.318823 0.000000 34 H 9.909667 2.561362 1.772647 0.000000 35 H 8.162632 3.051402 4.245837 4.686478 0.000000 36 H 9.899623 2.502526 4.719789 4.512961 1.770743 37 H 8.970883 2.478216 4.894754 4.821676 1.768294 38 H 8.713021 4.021778 2.544818 3.482209 3.454302 39 H 10.416306 4.278376 4.487959 4.651811 3.448705 40 H 13.900923 4.516141 6.118427 4.701626 6.456238 41 H 12.881508 5.765943 6.551648 6.204195 5.486988 42 H 11.963677 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596211 5.166080 5.904500 44 H 11.431915 6.842610 4.767203 5.174684 7.102907 45 H 4.570295 6.834557 5.859106 6.894151 6.664355 46 H 4.584628 5.546042 4.577656 5.998630 3.685703 47 H 2.667699 8.937592 7.673729 8.976671 8.131010 48 H 2.667345 8.015176 6.766179 8.330199 5.952832 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061484 4.608901 2.381227 0.000000 40 H 4.977970 6.181906 5.966548 4.938703 0.000000 41 H 4.436524 6.201562 4.705966 2.493339 4.286114 42 H 6.206978 6.988947 4.556932 5.337557 4.233710 43 H 6.830316 5.665807 6.565447 8.234394 9.341072 44 H 7.102094 8.264600 3.738401 4.569277 6.585293 45 H 7.989422 6.769483 7.382016 9.192546 11.158754 46 H 5.410821 4.803361 4.449103 5.924485 9.460458 47 H 9.689985 8.521364 8.766910 10.624880 13.251707 48 H 7.718172 7.075863 6.508148 7.981053 11.877269 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392852 7.468752 0.000000 44 H 5.468496 4.156261 9.291863 0.000000 45 H 11.550438 9.158508 2.244469 10.208034 0.000000 46 H 8.378249 8.119881 4.776450 7.796197 4.282053 47 H 13.082080 11.137495 4.688966 11.499842 2.448324 48 H 10.402032 10.321899 6.323702 9.439602 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190084524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791921259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2044. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2758 2584. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3317 2914. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000677 -0.000003145 -0.000001943 2 9 0.000000411 -0.000003348 -0.000000779 3 9 0.000000081 -0.000000001 -0.000000556 4 8 -0.000000227 0.000001373 0.000000628 5 7 -0.000000621 -0.000001681 0.000003031 6 7 0.000000254 0.000000136 -0.000001421 7 7 -0.000000959 -0.000000303 0.000003836 8 7 -0.000000990 -0.000002176 0.000005080 9 7 -0.000000441 0.000004851 0.000000405 10 6 -0.000000023 -0.000000250 0.000000065 11 6 0.000000487 -0.000000739 -0.000001921 12 6 -0.000000090 -0.000001857 0.000001365 13 6 0.000000094 -0.000000221 -0.000000045 14 6 0.000000583 0.000001080 -0.000003027 15 6 0.000000455 -0.000001100 -0.000001802 16 6 0.000000316 -0.000001695 -0.000000625 17 6 -0.000000179 0.000001393 0.000000080 18 6 0.000000416 -0.000000571 -0.000001328 19 6 0.000000132 -0.000001720 -0.000000764 20 6 -0.000000046 0.000001515 0.000000005 21 6 -0.000000586 -0.000002895 0.000003630 22 6 0.000000523 -0.000002576 -0.000001695 23 6 0.000000151 -0.000000075 -0.000000278 24 6 0.000000141 0.000000521 -0.000001003 25 6 -0.000000956 -0.000000449 0.000005225 26 6 0.000000173 -0.000000228 -0.000001001 27 6 -0.000000062 0.000002316 -0.000000441 28 6 0.000000106 0.000000903 -0.000000653 29 6 -0.000000235 0.000003484 -0.000000322 30 6 -0.000000183 0.000002747 -0.000000190 31 6 -0.000000080 0.000003902 -0.000000034 32 1 0.000000608 -0.000001802 -0.000002370 33 1 -0.000000251 -0.000001627 0.000001637 34 1 0.000000047 -0.000003145 0.000000822 35 1 0.000000415 0.000002199 -0.000002599 36 1 0.000000603 0.000001324 -0.000003192 37 1 0.000000925 0.000000718 -0.000004428 38 1 -0.000000500 0.000001437 0.000001888 39 1 -0.000000285 0.000002595 0.000000459 40 1 0.000000434 -0.000002922 -0.000001003 41 1 -0.000000228 0.000002751 0.000000252 42 1 -0.000000395 -0.000004241 0.000003059 43 1 0.000000585 -0.000003438 -0.000001700 44 1 -0.000001397 0.000000437 0.000006213 45 1 0.000000397 -0.000001616 -0.000001369 46 1 -0.000000088 0.000002887 -0.000000562 47 1 0.000000151 0.000000355 -0.000000715 48 1 -0.000000340 0.000004898 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000037 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= -1.59D-11 DEPred=-3.59D-11 R= 4.44D-01 Trust test= 4.44D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.65468592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62789 0.37211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 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3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.184554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564552 2.599839 2 9 0 -3.557522 -0.954967 1.730057 3 9 0 -6.923280 -0.957160 -1.512507 4 8 0 -0.782782 0.322841 -1.210377 5 7 0 -2.190310 1.985950 0.815412 6 7 0 1.565142 -1.041407 0.233790 7 7 0 -1.982456 2.729214 -0.292470 8 7 0 -3.806089 3.454694 0.810836 9 7 0 8.666804 0.761346 -1.745553 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543065 0.272753 12 6 0 -1.380801 0.813992 1.059568 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774473 -2.470791 -0.935637 15 6 0 0.493390 -1.361060 0.887092 16 6 0 -3.929601 -0.772993 0.443071 17 6 0 -3.407210 -0.213508 -1.795957 18 6 0 2.658290 -0.932641 1.062049 19 6 0 -5.260553 -0.968901 0.133981 20 6 0 -4.733964 -0.399597 -2.159411 21 6 0 -3.286106 2.421692 1.449400 22 6 0 2.398953 -1.179842 2.382894 23 6 0 -5.637168 -0.774498 -1.182766 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976475 3.597024 -0.247311 26 6 0 5.120962 -0.529029 1.253718 27 6 0 4.036778 -0.265063 -0.881357 28 6 0 6.332989 -0.185533 0.687572 29 6 0 5.244111 0.079054 -1.459191 30 6 0 6.400925 0.121003 -0.675745 31 6 0 7.650913 0.474436 -1.265730 32 1 0 -1.516424 -1.984726 1.025780 33 1 0 -0.338447 1.115717 1.144995 34 1 0 -1.705064 0.377083 1.998843 35 1 0 -0.101382 -2.047756 -1.676947 36 1 0 -1.756111 -2.607120 -1.386234 37 1 0 -0.393852 -3.444481 -0.632685 38 1 0 -1.026627 1.259001 -1.300812 39 1 0 -2.679436 0.074237 -2.539686 40 1 0 -5.971771 -1.258457 0.891820 41 1 0 -5.066952 -0.258614 -3.176643 42 1 0 -3.653569 1.968078 2.354597 43 1 0 3.073659 -1.158543 3.221167 44 1 0 -3.098459 4.356341 -1.001377 45 1 0 5.086124 -0.769493 2.306677 46 1 0 3.136949 -0.299100 -1.476896 47 1 0 7.227882 -0.155289 1.291830 48 1 0 5.297885 0.315983 -2.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518751 4.240062 6.279761 0.000000 5 N 4.941243 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858662 7 N 5.852334 4.488278 6.284074 2.841198 1.350203 8 N 7.008612 4.511303 5.880413 4.799395 2.183568 9 N 9.328522 12.824186 15.686245 9.474882 11.222082 10 C 3.786705 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543429 2.883901 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520855 2.334088 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785901 3.399156 5.780880 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029224 5.791423 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665808 25 C 6.972063 4.996820 6.157806 4.057100 2.083985 26 C 4.692450 8.701976 12.365236 6.453808 7.744154 27 C 4.963109 8.060325 11.000010 4.866420 6.835401 28 C 6.063483 9.975019 13.459733 7.382063 8.796494 29 C 6.277298 9.418559 12.211552 6.036952 8.005042 30 C 6.748449 10.301275 13.393918 7.206402 8.916889 31 C 8.171240 11.689608 14.646415 8.435239 10.171799 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236945 3.872011 7.397240 2.524652 2.072517 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909482 4.667873 7.042321 3.831149 5.900324 38 H 5.131470 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408293 42 H 5.648133 2.990563 5.848292 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058483 6.586719 44 H 7.925305 5.990113 6.566871 4.655659 3.121571 45 H 4.421452 8.664842 12.603458 6.928703 7.922299 46 H 4.892315 7.451889 10.081792 3.977705 6.233444 47 H 6.760436 10.823884 14.448622 8.405974 9.670275 48 H 7.097882 9.900885 12.327874 6.218396 8.362577 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926605 13.013927 0.000000 10 C 3.206094 2.955353 4.401926 10.343955 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431962 1.543457 13 C 4.636089 3.281087 4.147202 11.760157 1.526418 14 C 2.980688 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876866 2.557954 17 C 5.434112 3.598613 4.517763 12.113410 2.540567 18 C 1.375796 6.064687 7.816649 6.845032 4.389746 19 C 6.826810 4.960226 4.705507 14.159721 3.846174 20 C 6.768905 4.565712 4.953673 13.457327 3.829719 21 C 6.083204 2.197313 1.321075 12.483451 3.520755 22 C 2.309340 6.452522 7.902710 7.752305 4.739245 23 C 7.345144 5.140579 5.021292 14.397193 4.310287 24 C 2.448479 6.838361 8.750752 5.378756 5.505763 25 C 6.509438 1.320305 1.352107 12.076909 4.057656 26 C 3.734520 7.966517 9.785623 4.820135 6.773409 27 C 2.820505 6.748605 8.843680 4.820528 5.594318 28 C 4.865265 8.865826 10.773456 3.501910 7.877761 29 C 4.201956 7.785105 9.922404 3.501764 6.885889 30 C 5.056012 8.788103 10.840044 2.586259 7.930628 31 C 6.448484 9.941482 12.019025 1.159561 9.250396 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017802 2.715225 4.196071 9.464428 2.150590 34 H 3.977659 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451974 6.765731 10.959600 2.750763 37 H 3.219192 6.383880 7.831074 10.051017 3.485416 38 H 3.790007 2.022842 4.123777 9.716381 1.926985 39 H 5.191654 3.547487 4.891098 11.394732 2.708173 40 H 7.568697 5.763567 5.187536 15.010771 4.704404 41 H 7.498566 5.172977 5.592712 13.845736 4.699414 42 H 6.386687 3.221632 2.148601 13.040668 3.915748 43 H 3.348696 7.281799 8.626852 7.722535 5.747003 44 H 7.239509 2.096557 2.144254 12.324739 4.891244 45 H 4.094888 8.304296 9.957547 5.620081 7.044949 46 H 2.438862 6.064805 8.217692 5.637022 4.838481 47 H 5.828489 9.780628 11.619460 3.483735 8.844217 48 H 4.828515 7.984536 10.186965 3.483564 7.229476 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919799 5.544062 6.993841 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641861 8.275828 6.581783 4.716048 27 C 5.193603 5.855059 7.017642 5.293044 4.109041 28 C 7.334702 7.787168 9.377773 7.640238 5.960083 29 C 6.551966 7.125570 8.283562 6.557376 5.490749 30 C 7.512258 8.002925 9.385561 7.633563 6.287921 31 C 8.883958 9.332425 10.683377 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329692 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334655 6.773760 8.533712 6.910399 4.843385 46 H 4.539677 5.299310 6.185986 4.506488 3.701973 47 H 8.272093 8.666191 10.353236 8.623274 6.853545 48 H 7.011937 7.589998 8.540418 6.864704 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138223 4.804111 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231239 9.083486 25 C 4.525718 4.135697 7.347303 5.119577 4.766327 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091680 7.500140 2.474412 9.379055 8.864391 28 C 10.282297 10.051874 3.768529 11.633158 11.429286 29 C 9.407528 8.662815 3.750553 10.676347 10.014061 30 C 10.429321 9.877565 4.258804 11.740257 11.245357 31 C 11.772187 11.092181 5.685482 13.067072 12.447802 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453464 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940649 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065721 4.017385 5.210509 43 H 7.544012 8.250229 2.210283 8.889644 9.512391 44 H 5.393264 4.648678 8.085246 5.858489 5.160898 45 H 9.206320 9.448674 2.733147 10.574219 10.794299 46 H 7.338050 6.552492 2.660212 8.576807 7.901089 47 H 11.206756 11.074430 4.640932 12.568357 12.452169 48 H 9.750080 8.750518 4.615134 10.960479 10.063512 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896173 2.531850 9.738078 0.000000 25 C 2.087128 7.657131 5.202362 8.122379 0.000000 26 C 8.912005 3.017934 11.033316 1.399095 9.211182 27 C 8.140990 3.764920 9.692038 1.398718 8.031404 28 C 9.995249 4.397659 12.129704 2.417546 10.091970 29 C 9.311953 4.943821 10.918206 2.418290 9.023458 30 C 10.180766 5.202235 12.081999 2.792497 10.010090 31 C 11.436001 6.605465 13.346903 4.219195 11.123358 32 H 4.767363 4.221348 4.829375 5.677517 5.908337 33 H 3.238353 3.780918 6.088336 4.661794 3.880025 34 H 2.642349 4.406185 5.187507 5.937285 4.126708 35 H 6.316050 4.846366 5.701783 4.825975 6.494117 36 H 5.972492 5.788611 4.296802 6.344105 6.424783 37 H 6.863833 4.692768 5.909633 5.329513 7.510076 38 H 3.744431 5.590371 5.040451 5.599362 3.221509 39 H 4.668127 7.182935 3.363000 7.318872 4.213459 40 H 4.589901 8.502853 2.156405 9.959576 5.817655 41 H 5.635223 9.353975 2.137014 9.740755 5.274185 42 H 1.077115 6.822260 4.895848 8.238260 3.143541 43 H 7.510250 1.076282 9.768348 2.937915 8.440964 44 H 3.128000 8.504360 5.727430 8.732399 1.077059 45 H 9.000712 2.719390 11.276756 2.156605 9.518131 46 H 7.564494 4.027198 8.791909 2.139454 7.352932 47 H 10.826339 5.055560 13.115509 3.397028 10.980788 48 H 9.685588 5.882182 11.069375 3.398071 9.184689 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702819 5.015501 6.812529 6.246713 7.051503 34 H 6.926100 6.455746 8.163716 7.767745 8.539675 35 H 6.178043 4.575514 7.103517 5.757173 6.927188 36 H 7.653884 6.268787 8.694728 7.498264 8.630452 37 H 6.517019 5.459030 7.590402 6.699630 7.673560 38 H 6.893151 5.304412 7.759143 6.382752 7.540178 39 H 8.694829 6.926233 9.576350 7.996880 9.269813 40 H 11.122579 10.212838 12.353138 11.537427 12.547661 41 H 11.112822 9.388625 12.037282 10.458570 11.743543 42 H 9.189117 8.637115 10.351249 9.863170 10.662435 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824009 8.501963 10.603460 9.386333 10.405884 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369750 3.318823 0.000000 34 H 9.909653 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713006 4.021778 2.544818 3.482209 3.454301 39 H 10.416296 4.278373 4.487960 4.651813 3.448700 40 H 13.900916 4.516141 6.118426 4.701626 6.456239 41 H 12.881500 5.765940 6.551649 6.204197 5.486984 42 H 11.963656 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596217 5.166083 5.904499 44 H 11.431888 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859137 6.894173 6.664341 46 H 4.584628 5.546045 4.577598 5.998590 3.685731 47 H 2.667699 8.937590 7.673744 8.976681 8.131002 48 H 2.667345 8.015178 6.766130 8.330162 5.952852 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337563 4.233711 43 H 6.830315 5.665802 6.565452 8.234396 9.341073 44 H 7.102098 8.264602 3.738403 4.569287 6.585292 45 H 7.989408 6.769456 7.382039 9.192553 11.158761 46 H 5.410842 4.803402 4.449051 5.924461 9.460443 47 H 9.689976 8.521348 8.766923 10.624883 13.251711 48 H 7.718190 7.075896 6.508103 7.981031 11.877254 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468506 4.156261 9.291870 0.000000 45 H 11.550444 9.158538 2.244474 10.208074 0.000000 46 H 8.378232 8.119826 4.776447 7.796125 4.282053 47 H 13.082082 11.137511 4.688969 11.499866 2.448324 48 H 10.402015 10.321846 6.323700 9.439527 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192615838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794452602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000759 -0.000003211 -0.000002067 2 9 0.000000409 -0.000003349 -0.000000802 3 9 0.000000122 0.000000003 -0.000000522 4 8 -0.000000231 0.000001395 0.000000628 5 7 -0.000000493 -0.000001654 0.000002830 6 7 0.000000370 0.000000190 -0.000001557 7 7 -0.000000903 -0.000000173 0.000004027 8 7 -0.000001060 -0.000002106 0.000005121 9 7 -0.000000330 0.000004847 0.000000341 10 6 -0.000000001 -0.000000258 0.000000037 11 6 0.000000429 -0.000000635 -0.000001915 12 6 -0.000000187 -0.000001804 0.000001360 13 6 0.000000064 -0.000000221 -0.000000160 14 6 0.000000597 0.000001011 -0.000003099 15 6 0.000000276 -0.000001121 -0.000001574 16 6 0.000000236 -0.000001738 -0.000000543 17 6 -0.000000146 0.000001400 0.000000140 18 6 0.000000418 -0.000000684 -0.000001106 19 6 0.000000234 -0.000001717 -0.000000705 20 6 -0.000000097 0.000001499 0.000000042 21 6 -0.000000580 -0.000002967 0.000003689 22 6 0.000000475 -0.000002487 -0.000001680 23 6 0.000000105 -0.000000060 -0.000000419 24 6 0.000000198 0.000000502 -0.000000967 25 6 -0.000000936 -0.000000663 0.000005113 26 6 0.000000280 -0.000000174 -0.000001020 27 6 -0.000000016 0.000002338 -0.000000619 28 6 0.000000076 0.000000952 -0.000000801 29 6 -0.000000032 0.000003461 -0.000000194 30 6 -0.000000018 0.000002776 -0.000000309 31 6 -0.000000566 0.000003822 0.000000211 32 1 0.000000636 -0.000001816 -0.000002365 33 1 -0.000000247 -0.000001637 0.000001648 34 1 0.000000045 -0.000003174 0.000000796 35 1 0.000000420 0.000002204 -0.000002592 36 1 0.000000604 0.000001335 -0.000003183 37 1 0.000000917 0.000000720 -0.000004417 38 1 -0.000000507 0.000001428 0.000001902 39 1 -0.000000282 0.000002602 0.000000476 40 1 0.000000417 -0.000002930 -0.000001010 41 1 -0.000000233 0.000002760 0.000000247 42 1 -0.000000411 -0.000004214 0.000003105 43 1 0.000000554 -0.000003410 -0.000001749 44 1 -0.000001400 0.000000453 0.000006209 45 1 0.000000390 -0.000001587 -0.000001357 46 1 -0.000000100 0.000002856 -0.000000565 47 1 0.000000102 0.000000379 -0.000000718 48 1 -0.000000360 0.000004856 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000035 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= -1.82D-12 DEPred=-1.18D-11 R= 1.54D-01 Trust test= 1.54D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.74150737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 0.00000 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2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 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0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.143495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564544 2.599831 2 9 0 -3.557520 -0.954987 1.730051 3 9 0 -6.923280 -0.957158 -1.512511 4 8 0 -0.782786 0.322857 -1.210372 5 7 0 -2.190319 1.985947 0.815428 6 7 0 1.565145 -1.041405 0.233782 7 7 0 -1.982465 2.729220 -0.292448 8 7 0 -3.806104 3.454684 0.810860 9 7 0 8.666820 0.761312 -1.745553 10 6 0 -1.503950 -0.181634 -0.113381 11 6 0 -0.863042 -1.543061 0.272743 12 6 0 -1.380807 0.813990 1.059576 13 6 0 -2.968591 -0.394114 -0.487056 14 6 0 -0.774469 -2.470777 -0.935655 15 6 0 0.493392 -1.361056 0.887083 16 6 0 -3.929600 -0.773002 0.443067 17 6 0 -3.407213 -0.213492 -1.795956 18 6 0 2.658292 -0.932635 1.062043 19 6 0 -5.260553 -0.968911 0.133976 20 6 0 -4.733967 -0.399581 -2.159410 21 6 0 -3.286118 2.421680 1.449417 22 6 0 2.398952 -1.179833 2.382888 23 6 0 -5.637169 -0.774496 -1.182769 24 6 0 3.955676 -0.572923 0.480643 25 6 0 -2.976488 3.597025 -0.247285 26 6 0 5.120953 -0.528969 1.253730 27 6 0 4.036798 -0.265129 -0.881376 28 6 0 6.332984 -0.185483 0.687584 29 6 0 5.244134 0.078980 -1.459209 30 6 0 6.400936 0.120986 -0.675747 31 6 0 7.650926 0.474410 -1.265731 32 1 0 -1.516420 -1.984729 1.025767 33 1 0 -0.338454 1.115716 1.145007 34 1 0 -1.705069 0.377072 1.998848 35 1 0 -0.101379 -2.047734 -1.676962 36 1 0 -1.756106 -2.607104 -1.386253 37 1 0 -0.393845 -3.444468 -0.632710 38 1 0 -1.026633 1.259018 -1.300800 39 1 0 -2.679441 0.074265 -2.539682 40 1 0 -5.971769 -1.258478 0.891812 41 1 0 -5.066956 -0.258588 -3.176641 42 1 0 -3.653581 1.968058 2.354611 43 1 0 3.073657 -1.158536 3.221162 44 1 0 -3.098474 4.356346 -1.001345 45 1 0 5.086104 -0.769377 2.306701 46 1 0 3.136979 -0.299210 -1.476926 47 1 0 7.227867 -0.155192 1.291854 48 1 0 5.297919 0.315856 -2.511905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433262 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941231 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666603 3.075642 4.858671 7 N 5.852321 4.488283 6.284075 2.841197 1.350203 8 N 7.008600 4.511308 5.880407 4.799393 2.183568 9 N 9.328523 12.824196 15.686258 9.474899 11.222113 10 C 3.786698 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119261 6.344833 2.384895 3.809208 12 C 3.543417 2.883903 6.361730 2.398230 1.445130 13 C 4.970077 2.361563 4.124093 2.411427 2.822563 14 C 3.954070 4.141133 6.358592 2.807121 4.993326 15 C 1.743286 4.157568 7.805652 2.977165 4.290672 16 C 5.210118 1.351995 3.580547 3.719840 3.282614 17 C 6.196993 3.606263 3.605012 2.741933 3.624594 18 C 2.533484 6.251644 9.921465 4.310586 5.664625 19 C 6.520851 2.334088 2.340026 4.850395 4.315310 20 C 7.351496 4.101269 2.349992 4.127278 4.583727 21 C 5.785889 3.399161 5.780875 4.212625 1.338873 22 C 1.710329 5.996358 10.105827 5.029220 5.791416 23 C 7.462250 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066706 5.110281 6.665820 25 C 6.972051 4.996826 6.157804 4.057098 2.083985 26 C 4.692450 8.701970 12.365233 6.453801 7.744134 27 C 4.963110 8.060342 11.000025 4.866452 6.835457 28 C 6.063482 9.975016 13.459734 7.382061 8.796485 29 C 6.277300 9.418577 12.211568 6.036983 8.005098 30 C 6.748449 10.301283 13.393928 7.206416 8.916913 31 C 8.171240 11.689617 14.646426 8.435255 10.171828 32 H 2.788484 2.392169 6.060767 3.295981 4.032946 33 H 3.236931 3.872012 7.397239 2.524652 2.072517 34 H 3.184634 2.297435 6.429583 3.339557 2.055341 35 H 4.386747 4.974610 6.910480 2.510323 5.181337 36 H 4.820736 3.960547 5.425675 3.092404 5.111952 37 H 3.909491 4.667868 7.042321 3.831149 5.900324 38 H 5.131461 4.526949 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329413 3.892368 40 H 6.938871 2.573587 2.603255 5.817676 4.983121 41 H 8.298853 5.180637 2.589067 4.749569 5.408289 42 H 5.648123 2.990568 5.848287 4.863873 2.123803 43 H 2.442526 6.799805 11.062864 6.058479 6.586712 44 H 7.925292 5.990118 6.566869 4.655657 3.121571 45 H 4.421450 8.664826 12.603450 6.928683 7.922249 46 H 4.892318 7.451917 10.081814 3.977760 6.233533 47 H 6.760434 10.823875 14.448619 8.405964 9.670247 48 H 7.097884 9.900911 12.327898 6.218441 8.362658 6 7 8 9 10 6 N 0.000000 7 N 5.203852 0.000000 8 N 7.028382 2.251498 0.000000 9 N 7.589555 10.926640 13.013967 0.000000 10 C 3.206100 2.955353 4.401925 10.343969 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578136 2.420345 3.594050 10.431986 1.543457 13 C 4.636093 3.281087 4.147199 11.760171 1.526418 14 C 2.980685 5.377075 6.881294 10.012006 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505277 4.074049 4.245451 12.876878 2.557954 17 C 5.434117 3.598610 4.517755 12.113425 2.540567 18 C 1.375797 6.064690 7.816654 6.845032 4.389748 19 C 6.826813 4.960229 4.705506 14.159732 3.846174 20 C 6.768909 4.565710 4.953664 13.457342 3.829719 21 C 6.083213 2.197313 1.321075 12.483485 3.520753 22 C 2.309340 6.452514 7.902705 7.752306 4.739241 23 C 7.345148 5.140580 5.021286 14.397206 4.310287 24 C 2.448479 6.838373 8.750765 5.378756 5.505769 25 C 6.509446 1.320305 1.352107 12.076949 4.057654 26 C 3.734522 7.966494 9.785601 4.820134 6.773403 27 C 2.820505 6.748666 8.843742 4.820528 5.594343 28 C 4.865267 8.865814 10.773445 3.501909 7.877759 29 C 4.201957 7.785169 9.922470 3.501764 6.885914 30 C 5.056013 8.788129 10.840074 2.586259 7.930640 31 C 6.448485 9.941513 12.019060 1.159561 9.250409 32 H 3.318606 4.916931 5.905595 10.905015 2.132831 33 H 3.017812 2.715225 4.196072 9.464455 2.150591 34 H 3.977667 3.295388 3.911184 11.033778 2.194109 35 H 2.727809 5.317392 7.084550 9.207430 2.809683 36 H 4.013308 5.451973 6.765727 10.959595 2.750762 37 H 3.219187 6.383879 7.831073 10.051003 3.485416 38 H 3.790013 2.022841 4.123775 9.716406 1.926985 39 H 5.191660 3.547482 4.891087 11.394749 2.708173 40 H 7.568699 5.763571 5.187538 15.010781 4.704404 41 H 7.498570 5.172973 5.592700 13.845751 4.699414 42 H 6.386696 3.221632 2.148601 13.040700 3.915747 43 H 3.348696 7.281790 8.626845 7.722535 5.746999 44 H 7.239517 2.096557 2.144254 12.324782 4.891242 45 H 4.094892 8.304242 9.957489 5.620080 7.044931 46 H 2.438860 6.064906 8.217791 5.637021 4.838523 47 H 5.828491 9.780596 11.619426 3.483735 8.844208 48 H 4.828515 7.984630 10.187062 3.483564 7.229512 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054168 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483951 17 C 3.538372 3.649123 1.392204 3.573065 4.871377 18 C 3.659973 4.400571 5.861017 4.259169 2.213809 19 C 4.437004 4.368970 2.443186 4.850222 5.816255 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793227 2.523263 3.432120 5.994421 5.376803 22 C 3.901955 4.473596 6.137137 4.769682 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919800 5.544072 6.993846 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148082 6.641846 8.275823 6.581795 4.716050 27 C 5.193604 5.855103 7.017663 5.293025 4.109042 28 C 7.334705 7.787162 9.377772 7.640246 5.960084 29 C 6.551967 7.125613 8.283584 6.557359 5.490750 30 C 7.512260 8.002944 9.385572 7.633559 6.287922 31 C 8.883960 9.332447 10.683390 8.931425 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893256 4.193753 3.015019 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897217 2.125150 3.560767 4.885666 40 H 5.153963 5.039862 3.415769 5.641031 6.465977 41 H 5.587577 5.716962 3.413997 5.323650 6.974722 42 H 4.944617 2.859107 3.758209 6.230440 5.516704 43 H 4.933419 5.329686 7.130496 5.814565 3.485212 44 H 6.436106 4.443655 4.779983 7.212137 7.011159 45 H 6.334659 6.773721 8.533698 6.910423 4.843388 46 H 4.539678 5.299382 6.186019 4.506451 3.701974 47 H 8.272096 8.666171 10.353229 8.623289 6.853547 48 H 7.011938 7.590058 8.540449 6.864676 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743566 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081300 2.420960 0.000000 21 C 3.410690 4.182253 6.836483 4.138223 4.804104 22 C 6.631666 7.218595 1.368574 7.985619 8.492338 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887904 7.715195 1.466501 9.231243 9.083492 25 C 4.525720 4.135691 7.347306 5.119578 4.766321 26 C 9.090063 9.062546 2.502876 10.450984 10.430039 27 C 8.091698 7.500161 2.474413 9.379071 8.864410 28 C 10.282296 10.051875 3.768530 11.633156 11.429288 29 C 9.407547 8.662837 3.750554 10.676365 10.014081 30 C 10.429331 9.877577 4.258804 11.740266 11.245368 31 C 11.772197 11.092195 5.685482 13.067082 12.447815 32 H 2.762474 3.830731 4.305397 3.980666 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704019 34 H 2.948163 4.200785 4.651006 4.234487 5.202742 35 H 4.557932 3.782479 4.044920 5.573188 4.940651 36 H 3.381481 2.936561 5.318356 4.156430 3.786632 37 H 4.560218 4.568669 4.300817 5.513713 5.517138 38 H 3.949354 2.842644 4.895410 4.994830 4.151203 39 H 3.343285 1.079623 6.517489 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353147 4.695429 7.065727 4.017383 5.210502 43 H 7.544008 8.250227 2.210283 8.889641 9.512389 44 H 5.393266 4.648671 8.085249 5.858490 5.160891 45 H 9.206306 9.448663 2.733148 10.574207 10.794290 46 H 7.338079 6.552525 2.660213 8.576832 7.901117 47 H 11.206748 11.074425 4.640932 12.568351 12.452165 48 H 9.750107 8.750550 4.615134 10.960504 10.063540 21 22 23 24 25 21 C 0.000000 22 C 6.794283 0.000000 23 C 4.761448 8.800992 0.000000 24 C 7.896186 2.531850 9.738083 0.000000 25 C 2.087128 7.657123 5.202359 8.122392 0.000000 26 C 8.911985 3.017932 11.033314 1.399095 9.211158 27 C 8.141046 3.764922 9.692055 1.398718 8.031468 28 C 9.995239 4.397658 12.129704 2.417546 10.091958 29 C 9.312012 4.943822 10.918224 2.418290 9.023527 30 C 10.180792 5.202235 12.082009 2.792498 10.010120 31 C 11.436032 6.605465 13.346915 4.219195 11.123394 32 H 4.767363 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780911 6.088335 4.661806 3.880025 34 H 2.642350 4.406181 5.187505 5.937295 4.126707 35 H 6.316049 4.846369 5.701784 4.825974 6.494115 36 H 5.972490 5.788613 4.296802 6.344104 6.424780 37 H 6.863832 4.692773 5.909633 5.329508 7.510074 38 H 3.744430 5.590365 5.040452 5.599370 3.221507 39 H 4.668119 7.182934 3.363000 7.318879 4.213450 40 H 4.589903 8.502851 2.156405 9.959579 5.817659 41 H 5.635214 9.353975 2.137014 9.740761 5.274176 42 H 1.077115 6.822256 4.895843 8.238273 3.143541 43 H 7.510244 1.076282 9.768346 2.937915 8.440956 44 H 3.128000 8.504352 5.727428 8.732412 1.077059 45 H 9.000660 2.719386 11.276747 2.156606 9.518072 46 H 7.564582 4.027201 8.791934 2.139454 7.353036 47 H 10.826309 5.055557 13.115504 3.397028 10.980753 48 H 9.685673 5.882184 11.069401 3.398071 9.184791 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798966 6.118206 8.060074 7.492603 8.367420 33 H 5.702801 5.015554 6.812520 6.246763 7.051525 34 H 6.926088 6.455784 8.163711 7.767782 8.539693 35 H 6.178054 4.575494 7.103526 5.757156 6.927184 36 H 7.653895 6.268771 8.694736 7.498249 8.630448 37 H 6.517038 5.458995 7.590414 6.699597 7.673550 38 H 6.893137 5.304457 7.759137 6.382797 7.540198 39 H 8.694827 6.926256 9.576352 7.996905 9.269826 40 H 11.122575 10.212852 12.353136 11.537443 12.547669 41 H 11.112821 9.388643 12.037284 10.458590 11.743555 42 H 9.189099 8.637167 10.351241 9.863223 10.662460 43 H 2.908362 4.307741 4.241352 5.305496 5.281464 44 H 9.823984 8.502031 10.603447 9.386406 10.405915 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369775 3.318823 0.000000 34 H 9.909672 2.561363 1.772647 0.000000 35 H 8.162632 3.051402 4.245837 4.686479 0.000000 36 H 9.899622 2.502526 4.719789 4.512961 1.770743 37 H 8.970879 2.478216 4.894755 4.821677 1.768294 38 H 8.713029 4.021778 2.544818 3.482209 3.454302 39 H 10.416312 4.278376 4.487959 4.651811 3.448705 40 H 13.900925 4.516140 6.118427 4.701626 6.456238 41 H 12.881514 5.765943 6.551648 6.204195 5.486988 42 H 11.963684 4.685916 3.630385 2.540571 6.708077 43 H 6.614387 5.154722 4.596209 5.166078 5.904501 44 H 11.431926 6.842611 4.767203 5.174685 7.102907 45 H 4.570294 6.834559 5.859090 6.894139 6.664364 46 H 4.584628 5.546041 4.577683 5.998649 3.685691 47 H 2.667699 8.937593 7.673720 8.976663 8.131017 48 H 2.667345 8.015175 6.766201 8.330215 5.952824 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061484 4.608901 2.381227 0.000000 40 H 4.977970 6.181906 5.966549 4.938703 0.000000 41 H 4.436524 6.201563 4.705966 2.493339 4.286114 42 H 6.206978 6.988948 4.556931 5.337556 4.233711 43 H 6.830317 5.665808 6.565446 8.234394 9.341070 44 H 7.102095 8.264600 3.738401 4.569277 6.585296 45 H 7.989430 6.769497 7.382005 9.192543 11.158749 46 H 5.410812 4.803339 4.449130 5.924498 9.460466 47 H 9.689990 8.521372 8.766904 10.624880 13.251704 48 H 7.718165 7.075846 6.508171 7.981066 11.877276 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392851 7.468750 0.000000 44 H 5.468496 4.156261 9.291862 0.000000 45 H 11.550436 9.158490 2.244466 10.208013 0.000000 46 H 8.378259 8.119907 4.776451 7.796233 4.282053 47 H 13.082080 11.137484 4.688965 11.499828 2.448323 48 H 10.402043 10.321923 6.323704 9.439638 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900696 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188227524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790064280 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2021 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000539 -0.000003232 -0.000001944 2 9 0.000000402 -0.000003339 -0.000000815 3 9 0.000000075 -0.000000002 -0.000000554 4 8 -0.000000217 0.000001369 0.000000644 5 7 -0.000000572 -0.000001805 0.000003116 6 7 0.000000180 0.000000083 -0.000001248 7 7 -0.000000877 -0.000000266 0.000003869 8 7 -0.000000839 -0.000002213 0.000004989 9 7 -0.000000466 0.000004839 0.000000410 10 6 -0.000000006 -0.000000312 0.000000046 11 6 0.000000502 -0.000000681 -0.000001811 12 6 -0.000000108 -0.000001848 0.000001330 13 6 0.000000040 -0.000000220 -0.000000051 14 6 0.000000603 0.000001069 -0.000003039 15 6 0.000000629 -0.000001011 -0.000001898 16 6 0.000000286 -0.000001705 -0.000000629 17 6 -0.000000127 0.000001393 0.000000142 18 6 0.000000307 -0.000000572 -0.000001611 19 6 0.000000218 -0.000001709 -0.000000717 20 6 -0.000000084 0.000001507 -0.000000015 21 6 -0.000000608 -0.000002822 0.000003585 22 6 0.000000550 -0.000002532 -0.000001659 23 6 0.000000121 -0.000000076 -0.000000300 24 6 0.000000114 0.000000509 -0.000001042 25 6 -0.000001224 -0.000000373 0.000005279 26 6 0.000000187 -0.000000223 -0.000001026 27 6 -0.000000059 0.000002333 -0.000000481 28 6 0.000000130 0.000000887 -0.000000610 29 6 -0.000000330 0.000003468 -0.000000282 30 6 -0.000000209 0.000002732 -0.000000193 31 6 0.000000003 0.000003942 -0.000000058 32 1 0.000000627 -0.000001804 -0.000002393 33 1 -0.000000257 -0.000001621 0.000001643 34 1 0.000000042 -0.000003137 0.000000786 35 1 0.000000410 0.000002192 -0.000002589 36 1 0.000000601 0.000001324 -0.000003194 37 1 0.000000918 0.000000723 -0.000004433 38 1 -0.000000502 0.000001433 0.000001885 39 1 -0.000000272 0.000002597 0.000000455 40 1 0.000000429 -0.000002920 -0.000001011 41 1 -0.000000238 0.000002753 0.000000232 42 1 -0.000000379 -0.000004224 0.000003052 43 1 0.000000657 -0.000003425 -0.000001605 44 1 -0.000001370 0.000000400 0.000006231 45 1 0.000000399 -0.000001631 -0.000001323 46 1 -0.000000045 0.000002894 -0.000000525 47 1 0.000000155 0.000000350 -0.000000718 48 1 -0.000000334 0.000004907 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000047 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= 1.23D-11 DEPred=-1.14D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.95840811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31001 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00001 0.00001 1.97090 D14 -2.23654 0.00000 0.00000 0.00001 0.00001 -2.23654 D15 -0.16938 -0.00000 0.00000 0.00001 0.00001 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00001 -0.00001 -3.01606 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13131 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 0.00000 0.00000 1.22959 D32 -3.00418 0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 0.00000 0.00000 -2.98631 D34 -0.83157 -0.00000 0.00000 0.00000 0.00000 -0.83156 D35 1.21785 0.00000 0.00000 0.00000 0.00000 1.21785 D36 1.16971 0.00000 0.00000 0.00000 0.00000 1.16971 D37 -2.95873 -0.00000 0.00000 0.00000 0.00000 -2.95873 D38 -0.90932 0.00000 0.00000 0.00000 0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91573 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03997 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10133 0.00000 0.00000 0.00001 0.00001 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00001 0.00001 -1.95805 D52 -0.93765 -0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 0.00001 0.00001 2.20365 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84486 0.00000 0.00000 0.00002 0.00002 1.84488 D64 -1.29068 0.00000 0.00000 0.00002 0.00002 -1.29066 D65 -2.27492 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87272 0.00000 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D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 0.00001 0.00001 -3.13940 D87 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.06979 0.00000 0.00000 0.00007 0.00007 -3.06972 D90 0.07151 0.00000 0.00000 0.00007 0.00007 0.07158 D91 0.07382 0.00000 0.00000 0.00008 0.00008 0.07390 D92 -3.06807 0.00000 0.00000 0.00008 0.00008 -3.06799 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.645755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564559 2.599843 2 9 0 -3.557522 -0.954955 1.730061 3 9 0 -6.923280 -0.957160 -1.512505 4 8 0 -0.782780 0.322830 -1.210380 5 7 0 -2.190304 1.985951 0.815402 6 7 0 1.565140 -1.041409 0.233794 7 7 0 -1.982449 2.729210 -0.292483 8 7 0 -3.806077 3.454702 0.810825 9 7 0 8.666794 0.761368 -1.745552 10 6 0 -1.503947 -0.181644 -0.113382 11 6 0 -0.863046 -1.543069 0.272758 12 6 0 -1.380797 0.813993 1.059563 13 6 0 -2.968589 -0.394121 -0.487055 14 6 0 -0.774477 -2.470800 -0.935628 15 6 0 0.493388 -1.361064 0.887096 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407208 -0.213518 -1.795958 18 6 0 2.658289 -0.932644 1.062052 19 6 0 -5.260554 -0.968895 0.133985 20 6 0 -4.733963 -0.399607 -2.159411 21 6 0 -3.286097 2.421700 1.449392 22 6 0 2.398954 -1.179849 2.382897 23 6 0 -5.637168 -0.774499 -1.182764 24 6 0 3.955669 -0.572924 0.480649 25 6 0 -2.976464 3.597024 -0.247325 26 6 0 5.120965 -0.529058 1.253713 27 6 0 4.036767 -0.265029 -0.881348 28 6 0 6.332991 -0.185558 0.687566 29 6 0 5.244099 0.079094 -1.459182 30 6 0 6.400919 0.121014 -0.675743 31 6 0 7.650905 0.474453 -1.265729 32 1 0 -1.516427 -1.984726 1.025787 33 1 0 -0.338443 1.115716 1.144988 34 1 0 -1.705060 0.377088 1.998841 35 1 0 -0.101386 -2.047768 -1.676941 36 1 0 -1.756115 -2.607130 -1.386224 37 1 0 -0.393856 -3.444489 -0.632672 38 1 0 -1.026624 1.258991 -1.300820 39 1 0 -2.679433 0.074221 -2.539689 40 1 0 -5.971773 -1.258444 0.891825 41 1 0 -5.066950 -0.258629 -3.176644 42 1 0 -3.653561 1.968090 2.354590 43 1 0 3.073660 -1.158551 3.221169 44 1 0 -3.098446 4.356339 -1.001393 45 1 0 5.086133 -0.769552 2.306665 46 1 0 3.136933 -0.299044 -1.476881 47 1 0 7.227889 -0.155336 1.291818 48 1 0 5.297865 0.316050 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941250 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075633 4.858656 7 N 5.852341 4.488274 6.284074 2.841198 1.350203 8 N 7.008619 4.511302 5.880420 4.799397 2.183568 9 N 9.328522 12.824179 15.686238 9.474871 11.222062 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809208 12 C 3.543435 2.883899 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719839 3.282610 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310582 5.664617 19 C 6.520857 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127278 4.583732 21 C 5.785907 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996364 10.105829 5.029226 5.791426 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625944 11.066699 5.110270 6.665800 25 C 6.972070 4.996818 6.157811 4.057101 2.083985 26 C 4.692451 8.701979 12.365236 6.453811 7.744162 27 C 4.963108 8.060315 11.000001 4.866403 6.835370 28 C 6.063483 9.975020 13.459732 7.382063 8.796497 29 C 6.277298 9.418549 12.211542 6.036934 8.005010 30 C 6.748448 10.301269 13.393913 7.206393 8.916873 31 C 8.171240 11.689602 14.646408 8.435229 10.171781 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524651 2.072517 34 H 3.184651 2.297433 6.429587 3.339557 2.055341 35 H 4.386742 4.974613 6.910478 2.510322 5.181336 36 H 4.820730 3.960554 5.425675 3.092405 5.111954 37 H 3.909477 4.667877 7.042322 3.831149 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892377 40 H 6.938878 2.573587 2.603256 5.817675 4.983116 41 H 8.298856 5.180636 2.589067 4.749569 5.408296 42 H 5.648139 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799812 11.062867 6.058485 6.586723 44 H 7.925312 5.990111 6.566876 4.655661 3.121571 45 H 4.421452 8.664850 12.603462 6.928712 7.922323 46 H 4.892313 7.451874 10.081780 3.977676 6.233396 47 H 6.760436 10.823888 14.448624 8.405977 9.670287 48 H 7.097881 9.900871 12.327862 6.218372 8.362532 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589553 10.926582 13.013901 0.000000 10 C 3.206091 2.955353 4.401928 10.343946 0.000000 11 C 2.479771 4.452520 5.824832 10.010088 1.553492 12 C 3.578122 2.420345 3.594050 10.431947 1.543457 13 C 4.636086 3.281086 4.147206 11.760149 1.526418 14 C 2.980689 5.377076 6.881299 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245452 12.876859 2.557954 17 C 5.434109 3.598615 4.517771 12.113401 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389744 19 C 6.826809 4.960224 4.705510 14.159714 3.846174 20 C 6.768902 4.565714 4.953682 13.457319 3.829718 21 C 6.083199 2.197313 1.321075 12.483428 3.520756 22 C 2.309340 6.452526 7.902713 7.752305 4.739246 23 C 7.345142 5.140579 5.021298 14.397186 4.310287 24 C 2.448478 6.838353 8.750741 5.378755 5.505759 25 C 6.509432 1.320305 1.352107 12.076883 4.057657 26 C 3.734519 7.966526 9.785631 4.820135 6.773411 27 C 2.820505 6.748570 8.843644 4.820528 5.594304 28 C 4.865264 8.865828 10.773457 3.501910 7.877761 29 C 4.201956 7.785069 9.922365 3.501764 6.885875 30 C 5.056011 8.788085 10.840024 2.586259 7.930621 31 C 6.448484 9.941461 12.019001 1.159561 9.250387 32 H 3.318607 4.916930 5.905597 10.905015 2.132831 33 H 3.017795 2.715225 4.196071 9.464411 2.150590 34 H 3.977654 3.295388 3.911184 11.033744 2.194109 35 H 2.727814 5.317391 7.084553 9.207439 2.809682 36 H 4.013312 5.451975 6.765735 10.959604 2.750763 37 H 3.219195 6.383880 7.831077 10.051025 3.485416 38 H 3.790002 2.022843 4.123778 9.716366 1.926985 39 H 5.191651 3.547491 4.891106 11.394723 2.708173 40 H 7.568696 5.763565 5.187538 15.010764 4.704403 41 H 7.498563 5.172980 5.592722 13.845727 4.699414 42 H 6.386681 3.221632 2.148601 13.040648 3.915748 43 H 3.348696 7.281804 8.626855 7.722535 5.747005 44 H 7.239503 2.096557 2.144253 12.324710 4.891245 45 H 4.094887 8.304322 9.957572 5.620082 7.044957 46 H 2.438862 6.064751 8.217639 5.637022 4.838458 47 H 5.828488 9.780641 11.619472 3.483735 8.844220 48 H 4.828515 7.984483 10.186910 3.483564 7.229457 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392205 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793229 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473604 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544055 6.993837 5.289807 3.574038 25 C 5.581898 3.464011 3.998347 6.491610 6.157063 26 C 6.148079 6.641866 8.275829 6.581778 4.716048 27 C 5.193603 5.855034 7.017630 5.293055 4.109041 28 C 7.334701 7.787169 9.377772 7.640235 5.960083 29 C 6.551965 7.125545 8.283550 6.557386 5.490749 30 C 7.512257 8.002912 9.385555 7.633567 6.287920 31 C 8.883957 9.332411 10.683370 8.931435 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756099 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039860 3.415769 5.641035 6.465977 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436109 4.443655 4.779987 7.212142 7.011160 45 H 6.334653 6.773777 8.533719 6.910388 4.843384 46 H 4.539677 5.299272 6.185967 4.506507 3.701973 47 H 8.272092 8.666199 10.353239 8.623267 6.853545 48 H 7.011937 7.589964 8.540401 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836475 4.138225 4.804117 22 C 6.631670 7.218597 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715185 1.466500 9.231237 9.083483 25 C 4.525719 4.135703 7.347299 5.119578 4.766334 26 C 9.090070 9.062549 2.502876 10.450989 10.430042 27 C 8.091670 7.500129 2.474412 9.379046 8.864381 28 C 10.282297 10.051873 3.768529 11.633157 11.429285 29 C 9.407517 8.662803 3.750553 10.676338 10.014049 30 C 10.429316 9.877558 4.258803 11.740252 11.245350 31 C 11.772180 11.092173 5.685481 13.067066 12.447795 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557933 3.782473 4.044921 5.573189 4.940646 36 H 3.381486 2.936557 5.318357 4.156434 3.786629 37 H 4.560224 4.568665 4.300818 5.513718 5.517134 38 H 3.949351 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353149 4.695440 7.065717 4.017387 5.210515 43 H 7.544013 8.250231 2.210283 8.889646 9.512392 44 H 5.393264 4.648684 8.085243 5.858490 5.160905 45 H 9.206326 9.448679 2.733146 10.574224 10.794303 46 H 7.338035 6.552474 2.660212 8.576793 7.901074 47 H 11.206759 11.074432 4.640931 12.568359 12.452170 48 H 9.750065 8.750501 4.615133 10.960466 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761457 8.800994 0.000000 24 C 7.896164 2.531850 9.738075 0.000000 25 C 2.087129 7.657134 5.202366 8.122369 0.000000 26 C 8.912012 3.017935 11.033317 1.399095 9.211190 27 C 8.140958 3.764919 9.692029 1.398718 8.031367 28 C 9.995250 4.397659 12.129703 2.417545 10.091972 29 C 9.311919 4.943820 10.918196 2.418290 9.023419 30 C 10.180748 5.202235 12.081993 2.792497 10.010070 31 C 11.435981 6.605465 13.346896 4.219194 11.123334 32 H 4.767364 4.221348 4.829374 5.677517 5.908338 33 H 3.238352 3.780922 6.088336 4.661785 3.880024 34 H 2.642350 4.406186 5.187508 5.937278 4.126708 35 H 6.316050 4.846366 5.701781 4.825977 6.494117 36 H 5.972495 5.788609 4.296802 6.344106 6.424786 37 H 6.863835 4.692764 5.909634 5.329515 7.510078 38 H 3.744433 5.590374 5.040450 5.599355 3.221511 39 H 4.668133 7.182935 3.363000 7.318868 4.213467 40 H 4.589902 8.502854 2.156405 9.959573 5.817655 41 H 5.635229 9.353976 2.137014 9.740751 5.274193 42 H 1.077115 6.822261 4.895853 8.238251 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440968 44 H 3.128000 8.504363 5.727435 8.732389 1.077059 45 H 9.000736 2.719391 11.276761 2.156605 9.518158 46 H 7.564446 4.027196 8.791895 2.139454 7.352876 47 H 10.826350 5.055561 13.115510 3.397028 10.980801 48 H 9.685541 5.882181 11.069361 3.398071 9.184631 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702827 5.015471 6.812530 6.246683 7.051488 34 H 6.926105 6.455724 8.163717 7.767723 8.539664 35 H 6.178038 4.575525 7.103515 5.757184 6.927191 36 H 7.653880 6.268797 8.694725 7.498274 8.630455 37 H 6.517011 5.459049 7.590397 6.699648 7.673567 38 H 6.893156 5.304387 7.759144 6.382726 7.540166 39 H 8.694829 6.926221 9.576348 7.996867 9.269805 40 H 11.122580 10.212829 12.353138 11.537418 12.547656 41 H 11.112822 9.388615 12.037280 10.458559 11.743537 42 H 9.189123 8.637086 10.351250 9.863139 10.662419 43 H 2.908367 4.307737 4.241355 5.305492 5.281463 44 H 9.824018 8.501925 10.603462 9.386291 10.405862 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369734 3.318824 0.000000 34 H 9.909640 2.561363 1.772647 0.000000 35 H 8.162641 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970899 2.478217 4.894753 4.821677 1.768294 38 H 8.712992 4.021778 2.544818 3.482210 3.454300 39 H 10.416287 4.278371 4.487961 4.651815 3.448696 40 H 13.900910 4.516141 6.118426 4.701626 6.456240 41 H 12.881492 5.765938 6.551650 6.204199 5.486981 42 H 11.963637 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596222 5.166085 5.904498 44 H 11.431862 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834552 5.859159 6.894189 6.664331 46 H 4.584628 5.546047 4.577551 5.998557 3.685753 47 H 2.667699 8.937589 7.673754 8.976688 8.130996 48 H 2.667345 8.015180 6.766090 8.330133 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792654 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977975 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286115 42 H 6.206983 6.988950 4.556933 5.337568 4.233712 43 H 6.830313 5.665798 6.565456 8.234397 9.341075 44 H 7.102102 8.264604 3.738405 4.569295 6.585292 45 H 7.989398 6.769436 7.382054 9.192558 11.158766 46 H 5.410860 4.803434 4.449009 5.924442 9.460430 47 H 9.689970 8.521336 8.766930 10.624885 13.251713 48 H 7.718204 7.075923 6.508066 7.981012 11.877241 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468758 0.000000 44 H 5.468515 4.156261 9.291874 0.000000 45 H 11.550447 9.158560 2.244478 10.208102 0.000000 46 H 8.378218 8.119783 4.776444 7.796066 4.282053 47 H 13.082083 11.137521 4.688971 11.499879 2.448325 48 H 10.402000 10.321803 6.323699 9.439465 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195144128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796980917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000664 -0.000003335 -0.000002087 2 9 0.000000399 -0.000003337 -0.000000859 3 9 0.000000151 0.000000006 -0.000000498 4 8 -0.000000241 0.000001383 0.000000623 5 7 -0.000000517 -0.000001710 0.000002929 6 7 0.000000375 0.000000170 -0.000001371 7 7 -0.000000714 -0.000000090 0.000003945 8 7 -0.000000997 -0.000002246 0.000005153 9 7 -0.000000391 0.000004806 0.000000359 10 6 0.000000045 -0.000000295 -0.000000006 11 6 0.000000408 -0.000000544 -0.000001834 12 6 -0.000000226 -0.000001823 0.000001330 13 6 0.000000028 -0.000000206 -0.000000219 14 6 0.000000617 0.000000977 -0.000003163 15 6 0.000000383 -0.000001020 -0.000001651 16 6 0.000000170 -0.000001772 -0.000000447 17 6 -0.000000095 0.000001403 0.000000192 18 6 0.000000292 -0.000000750 -0.000001344 19 6 0.000000356 -0.000001706 -0.000000636 20 6 -0.000000145 0.000001488 0.000000042 21 6 -0.000000646 -0.000002857 0.000003679 22 6 0.000000571 -0.000002385 -0.000001605 23 6 0.000000044 -0.000000053 -0.000000515 24 6 0.000000257 0.000000493 -0.000000912 25 6 -0.000001109 -0.000000669 0.000005171 26 6 0.000000231 -0.000000176 -0.000001043 27 6 -0.000000022 0.000002336 -0.000000643 28 6 0.000000033 0.000000905 -0.000000628 29 6 -0.000000154 0.000003443 -0.000000210 30 6 -0.000000113 0.000002754 -0.000000357 31 6 -0.000000341 0.000003928 0.000000127 32 1 0.000000653 -0.000001825 -0.000002371 33 1 -0.000000245 -0.000001633 0.000001655 34 1 0.000000038 -0.000003180 0.000000770 35 1 0.000000408 0.000002193 -0.000002571 36 1 0.000000607 0.000001338 -0.000003179 37 1 0.000000906 0.000000722 -0.000004413 38 1 -0.000000524 0.000001427 0.000001914 39 1 -0.000000274 0.000002604 0.000000477 40 1 0.000000396 -0.000002930 -0.000001021 41 1 -0.000000235 0.000002762 0.000000237 42 1 -0.000000379 -0.000004171 0.000003091 43 1 0.000000560 -0.000003389 -0.000001723 44 1 -0.000001372 0.000000445 0.000006188 45 1 0.000000417 -0.000001593 -0.000001376 46 1 -0.000000078 0.000002864 -0.000000549 47 1 0.000000142 0.000000374 -0.000000718 48 1 -0.000000337 0.000004871 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000027 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= -3.87D-11 DEPred=-2.65D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.33088409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 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-0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 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0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.645527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564550 2.599838 2 9 0 -3.557521 -0.954970 1.730056 3 9 0 -6.923279 -0.957160 -1.512508 4 8 0 -0.782783 0.322844 -1.210376 5 7 0 -2.190312 1.985950 0.815415 6 7 0 1.565143 -1.041406 0.233789 7 7 0 -1.982458 2.729216 -0.292466 8 7 0 -3.806093 3.454691 0.810839 9 7 0 8.666807 0.761339 -1.745554 10 6 0 -1.503948 -0.181638 -0.113381 11 6 0 -0.863043 -1.543064 0.272752 12 6 0 -1.380802 0.813992 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470789 -0.935640 15 6 0 0.493390 -1.361059 0.887091 16 6 0 -3.929600 -0.772995 0.443070 17 6 0 -3.407210 -0.213505 -1.795957 18 6 0 2.658291 -0.932639 1.062048 19 6 0 -5.260553 -0.968903 0.133980 20 6 0 -4.733964 -0.399595 -2.159411 21 6 0 -3.286109 2.421689 1.449403 22 6 0 2.398953 -1.179839 2.382893 23 6 0 -5.637168 -0.774498 -1.182767 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976478 3.597023 -0.247307 26 6 0 5.120961 -0.529021 1.253720 27 6 0 4.036781 -0.265073 -0.881360 28 6 0 6.332989 -0.185527 0.687573 29 6 0 5.244115 0.079043 -1.459194 30 6 0 6.400927 0.121000 -0.675745 31 6 0 7.650915 0.474431 -1.265731 32 1 0 -1.516424 -1.984727 1.025778 33 1 0 -0.338448 1.115717 1.144998 34 1 0 -1.705065 0.377081 1.998844 35 1 0 -0.101381 -2.047752 -1.676949 36 1 0 -1.756110 -2.607117 -1.386237 37 1 0 -0.393851 -3.444479 -0.632689 38 1 0 -1.026628 1.259004 -1.300810 39 1 0 -2.679436 0.074242 -2.539686 40 1 0 -5.971771 -1.258461 0.891818 41 1 0 -5.066952 -0.258610 -3.176643 42 1 0 -3.653572 1.968074 2.354599 43 1 0 3.073659 -1.158541 3.221166 44 1 0 -3.098462 4.356341 -1.001372 45 1 0 5.086121 -0.769477 2.306681 46 1 0 3.136954 -0.299115 -1.476900 47 1 0 7.227881 -0.155277 1.291833 48 1 0 5.297890 0.315965 -2.511880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941241 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666601 3.075637 4.858664 7 N 5.852331 4.488278 6.284074 2.841198 1.350203 8 N 7.008610 4.511303 5.880410 4.799394 2.183568 9 N 9.328523 12.824188 15.686247 9.474885 11.222088 10 C 3.786703 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141135 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310584 5.664622 19 C 6.520855 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785899 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996362 10.105828 5.029223 5.791421 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066703 5.110275 6.665810 25 C 6.972061 4.996821 6.157805 4.057099 2.083985 26 C 4.692450 8.701976 12.365235 6.453807 7.744152 27 C 4.963109 8.060327 11.000012 4.866425 6.835410 28 C 6.063483 9.975019 13.459734 7.382063 8.796494 29 C 6.277298 9.418562 12.211554 6.036956 8.005051 30 C 6.748449 10.301276 13.393920 7.206404 8.916893 31 C 8.171240 11.689610 14.646416 8.435242 10.171805 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072517 34 H 3.184643 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910479 2.510323 5.181337 36 H 4.820733 3.960550 5.425674 3.092404 5.111953 37 H 3.909484 4.667872 7.042320 3.831150 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648131 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799809 11.062866 6.058482 6.586717 44 H 7.925303 5.990113 6.566869 4.655658 3.121571 45 H 4.421452 8.664841 12.603457 6.928700 7.922293 46 H 4.892315 7.451893 10.081795 3.977713 6.233457 47 H 6.760436 10.823883 14.448622 8.405972 9.670273 48 H 7.097882 9.900889 12.327878 6.218403 8.362590 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926611 13.013936 0.000000 10 C 3.206095 2.955353 4.401925 10.343957 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578129 2.420345 3.594050 10.431967 1.543457 13 C 4.636090 3.281087 4.147200 11.760159 1.526418 14 C 2.980687 5.377076 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245449 12.876868 2.557954 17 C 5.434113 3.598612 4.517760 12.113412 2.540567 18 C 1.375796 6.064688 7.816651 6.845032 4.389746 19 C 6.826810 4.960226 4.705505 14.159723 3.846174 20 C 6.768905 4.565712 4.953670 13.457329 3.829719 21 C 6.083206 2.197313 1.321075 12.483458 3.520754 22 C 2.309340 6.452520 7.902710 7.752306 4.739244 23 C 7.345145 5.140579 5.021289 14.397195 4.310287 24 C 2.448479 6.838364 8.750755 5.378756 5.505764 25 C 6.509439 1.320305 1.352107 12.076917 4.057655 26 C 3.734520 7.966514 9.785622 4.820135 6.773408 27 C 2.820505 6.748614 8.843690 4.820528 5.594321 28 C 4.865265 8.865825 10.773456 3.501910 7.877761 29 C 4.201956 7.785115 9.922414 3.501764 6.885893 30 C 5.056012 8.788107 10.840050 2.586259 7.930630 31 C 6.448484 9.941487 12.019032 1.159561 9.250398 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464433 2.150590 34 H 3.977661 3.295388 3.911184 11.033762 2.194109 35 H 2.727812 5.317392 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765729 10.959599 2.750762 37 H 3.219192 6.383880 7.831073 10.051014 3.485416 38 H 3.790008 2.022842 4.123776 9.716386 1.926985 39 H 5.191655 3.547486 4.891094 11.394735 2.708173 40 H 7.568698 5.763568 5.187535 15.010773 4.704404 41 H 7.498567 5.172976 5.592708 13.845738 4.699414 42 H 6.386689 3.221632 2.148601 13.040675 3.915747 43 H 3.348696 7.281797 8.626851 7.722536 5.747002 44 H 7.239510 2.096557 2.144254 12.324748 4.891243 45 H 4.094889 8.304289 9.957540 5.620081 7.044947 46 H 2.438861 6.064820 8.217707 5.637022 4.838487 47 H 5.828489 9.780625 11.619458 3.483735 8.844216 48 H 4.828515 7.984550 10.186980 3.483564 7.229482 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816255 20 C 4.712427 4.803990 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544064 6.993842 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641859 8.275827 6.581785 4.716048 27 C 5.193603 5.855065 7.017645 5.293041 4.109041 28 C 7.334703 7.787168 9.377773 7.640239 5.960083 29 C 6.551966 7.125577 8.283565 6.557373 5.490750 30 C 7.512259 8.002928 9.385563 7.633562 6.287921 31 C 8.883958 9.332429 10.683379 8.931430 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641033 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779983 7.212138 7.011159 45 H 6.334656 6.773755 8.533711 6.910402 4.843386 46 H 4.539677 5.299321 6.185990 4.506482 3.701973 47 H 8.272094 8.666190 10.353236 8.623276 6.853546 48 H 7.011937 7.590007 8.540422 6.864700 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182257 6.836480 4.138222 4.804109 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231240 9.083487 25 C 4.525718 4.135695 7.347304 5.119576 4.766325 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091683 7.500143 2.474412 9.379057 8.864394 28 C 10.282297 10.051874 3.768529 11.633158 11.429287 29 C 9.407531 8.662818 3.750553 10.676350 10.014063 30 C 10.429323 9.877567 4.258804 11.740258 11.245359 31 C 11.772188 11.092183 5.685482 13.067074 12.447804 32 H 2.762474 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651003 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940649 36 H 3.381483 2.936559 5.318356 4.156432 3.786630 37 H 4.560220 4.568667 4.300818 5.513714 5.517135 38 H 3.949353 2.842644 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065723 4.017383 5.210507 43 H 7.544011 8.250229 2.210283 8.889644 9.512391 44 H 5.393263 4.648675 8.085247 5.858488 5.160895 45 H 9.206318 9.448673 2.733147 10.574217 10.794298 46 H 7.338054 6.552496 2.660212 8.576810 7.901093 47 H 11.206755 11.074430 4.640932 12.568357 12.452169 48 H 9.750084 8.750523 4.615134 10.960482 10.063516 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761450 8.800993 0.000000 24 C 7.896176 2.531850 9.738079 0.000000 25 C 2.087128 7.657129 5.202360 8.122382 0.000000 26 C 8.912004 3.017934 11.033316 1.399095 9.211180 27 C 8.140999 3.764921 9.692041 1.398718 8.031414 28 C 9.995249 4.397659 12.129704 2.417545 10.091970 29 C 9.311963 4.943821 10.918208 2.418290 9.023469 30 C 10.180771 5.202235 12.082000 2.792497 10.010096 31 C 11.436008 6.605465 13.346905 4.219195 11.123365 32 H 4.767363 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661796 3.880025 34 H 2.642350 4.406184 5.187506 5.937287 4.126707 35 H 6.316049 4.846367 5.701783 4.825974 6.494116 36 H 5.972491 5.788611 4.296802 6.344105 6.424781 37 H 6.863832 4.692769 5.909633 5.329512 7.510075 38 H 3.744431 5.590370 5.040451 5.599363 3.221508 39 H 4.668124 7.182934 3.363000 7.318873 4.213457 40 H 4.589900 8.502853 2.156405 9.959577 5.817655 41 H 5.635220 9.353975 2.137014 9.740756 5.274182 42 H 1.077115 6.822259 4.895846 8.238263 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504358 5.727428 8.732402 1.077059 45 H 9.000706 2.719389 11.276755 2.156605 9.518124 46 H 7.564507 4.027198 8.791912 2.139454 7.352948 47 H 10.826337 5.055560 13.115508 3.397028 10.980785 48 H 9.685602 5.882183 11.069378 3.398071 9.184704 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702818 5.015510 6.812529 6.246721 7.051507 34 H 6.926100 6.455752 8.163716 7.767751 8.539679 35 H 6.178044 4.575511 7.103518 5.757170 6.927187 36 H 7.653885 6.268784 8.694729 7.498262 8.630451 37 H 6.517022 5.459025 7.590404 6.699625 7.673558 38 H 6.893149 5.304419 7.759143 6.382759 7.540182 39 H 8.694829 6.926236 9.576350 7.996884 9.269814 40 H 11.122579 10.212840 12.353138 11.537429 12.547662 41 H 11.112822 9.388627 12.037282 10.458573 11.743545 42 H 9.189116 8.637124 10.351250 9.863179 10.662440 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824007 8.501974 10.603460 9.386345 10.405890 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369755 3.318823 0.000000 34 H 9.909656 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970889 2.478216 4.894754 4.821677 1.768294 38 H 8.713010 4.021778 2.544818 3.482209 3.454302 39 H 10.416298 4.278374 4.487960 4.651813 3.448701 40 H 13.900918 4.516141 6.118427 4.701626 6.456239 41 H 12.881502 5.765941 6.551649 6.204197 5.486985 42 H 11.963662 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596216 5.166082 5.904499 44 H 11.431895 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859131 6.894169 6.664344 46 H 4.584628 5.546044 4.577611 5.998598 3.685725 47 H 2.667699 8.937591 7.673742 8.976680 8.131003 48 H 2.667345 8.015178 6.766141 8.330171 5.952848 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977972 6.181908 5.966547 4.938703 0.000000 41 H 4.436521 6.201559 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337561 4.233709 43 H 6.830315 5.665804 6.565451 8.234395 9.341073 44 H 7.102096 8.264601 3.738402 4.569284 6.585292 45 H 7.989411 6.769462 7.382034 9.192552 11.158760 46 H 5.410838 4.803393 4.449062 5.924466 9.460446 47 H 9.689978 8.521351 8.766921 10.624883 13.251711 48 H 7.718186 7.075889 6.508113 7.981036 11.877257 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468503 4.156261 9.291869 0.000000 45 H 11.550443 9.158533 2.244473 10.208067 0.000000 46 H 8.378236 8.119838 4.776447 7.796141 4.282053 47 H 13.082082 11.137509 4.688969 11.499862 2.448324 48 H 10.402018 10.321858 6.323701 9.439544 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192399645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794236385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000724 -0.000003212 -0.000001999 2 9 0.000000408 -0.000003351 -0.000000787 3 9 0.000000110 0.000000002 -0.000000535 4 8 -0.000000217 0.000001392 0.000000630 5 7 -0.000000461 -0.000001738 0.000002919 6 7 0.000000342 0.000000123 -0.000001499 7 7 -0.000000993 -0.000000242 0.000003999 8 7 -0.000000981 -0.000002100 0.000004973 9 7 -0.000000413 0.000004851 0.000000380 10 6 -0.000000002 -0.000000274 0.000000033 11 6 0.000000428 -0.000000637 -0.000001876 12 6 -0.000000171 -0.000001782 0.000001346 13 6 0.000000060 -0.000000226 -0.000000103 14 6 0.000000595 0.000001016 -0.000003056 15 6 0.000000376 -0.000001072 -0.000001686 16 6 0.000000242 -0.000001725 -0.000000597 17 6 -0.000000152 0.000001397 0.000000118 18 6 0.000000374 -0.000000598 -0.000001193 19 6 0.000000213 -0.000001709 -0.000000726 20 6 -0.000000093 0.000001497 0.000000028 21 6 -0.000000539 -0.000002957 0.000003675 22 6 0.000000487 -0.000002543 -0.000001717 23 6 0.000000120 -0.000000065 -0.000000356 24 6 0.000000136 0.000000495 -0.000001017 25 6 -0.000001022 -0.000000492 0.000005189 26 6 0.000000260 -0.000000201 -0.000001040 27 6 -0.000000030 0.000002352 -0.000000564 28 6 0.000000111 0.000000905 -0.000000697 29 6 -0.000000199 0.000003477 -0.000000248 30 6 -0.000000133 0.000002740 -0.000000218 31 6 -0.000000240 0.000003885 0.000000059 32 1 0.000000635 -0.000001809 -0.000002374 33 1 -0.000000249 -0.000001633 0.000001647 34 1 0.000000041 -0.000003170 0.000000804 35 1 0.000000434 0.000002213 -0.000002610 36 1 0.000000601 0.000001332 -0.000003188 37 1 0.000000921 0.000000718 -0.000004425 38 1 -0.000000504 0.000001420 0.000001901 39 1 -0.000000279 0.000002596 0.000000471 40 1 0.000000426 -0.000002922 -0.000001010 41 1 -0.000000235 0.000002754 0.000000242 42 1 -0.000000411 -0.000004227 0.000003113 43 1 0.000000580 -0.000003413 -0.000001706 44 1 -0.000001390 0.000000420 0.000006233 45 1 0.000000395 -0.000001621 -0.000001334 46 1 -0.000000077 0.000002884 -0.000000553 47 1 0.000000118 0.000000359 -0.000000731 48 1 -0.000000347 0.000004890 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000026 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= 6.68D-11 DEPred=-5.65D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.41119220D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 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 0.000218 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.329721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564559 2.599845 2 9 0 -3.557523 -0.954951 1.730062 3 9 0 -6.923280 -0.957161 -1.512504 4 8 0 -0.782779 0.322828 -1.210381 5 7 0 -2.190303 1.985952 0.815399 6 7 0 1.565139 -1.041410 0.233796 7 7 0 -1.982447 2.729209 -0.292487 8 7 0 -3.806075 3.454703 0.810818 9 7 0 8.666791 0.761374 -1.745553 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543070 0.272761 12 6 0 -1.380796 0.813994 1.059561 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470802 -0.935625 15 6 0 0.493388 -1.361064 0.887099 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407208 -0.213521 -1.795958 18 6 0 2.658289 -0.932645 1.062054 19 6 0 -5.260554 -0.968893 0.133986 20 6 0 -4.733962 -0.399610 -2.159410 21 6 0 -3.286096 2.421703 1.449387 22 6 0 2.398954 -1.179849 2.382899 23 6 0 -5.637168 -0.774500 -1.182763 24 6 0 3.955668 -0.572924 0.480651 25 6 0 -2.976462 3.597023 -0.247332 26 6 0 5.120968 -0.529073 1.253710 27 6 0 4.036762 -0.265014 -0.881343 28 6 0 6.332993 -0.185571 0.687563 29 6 0 5.244093 0.079111 -1.459178 30 6 0 6.400917 0.121017 -0.675743 31 6 0 7.650902 0.474457 -1.265729 32 1 0 -1.516428 -1.984725 1.025789 33 1 0 -0.338441 1.115716 1.144987 34 1 0 -1.705059 0.377091 1.998840 35 1 0 -0.101385 -2.047772 -1.676937 36 1 0 -1.756115 -2.607132 -1.386221 37 1 0 -0.393857 -3.444491 -0.632667 38 1 0 -1.026623 1.258988 -1.300822 39 1 0 -2.679433 0.074216 -2.539689 40 1 0 -5.971773 -1.258441 0.891827 41 1 0 -5.066949 -0.258634 -3.176644 42 1 0 -3.653559 1.968094 2.354587 43 1 0 3.073661 -1.158550 3.221170 44 1 0 -3.098444 4.356336 -1.001401 45 1 0 5.086139 -0.769580 2.306660 46 1 0 3.136926 -0.299017 -1.476873 47 1 0 7.227893 -0.155361 1.291811 48 1 0 5.297857 0.316080 -2.511855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852343 4.488274 6.284074 2.841198 1.350203 8 N 7.008622 4.511301 5.880419 4.799396 2.183568 9 N 9.328522 12.824177 15.686235 9.474867 11.222056 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310582 5.664617 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785910 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996364 10.105830 5.029227 5.791427 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066699 5.110269 6.665798 25 C 6.972073 4.996818 6.157810 4.057100 2.083985 26 C 4.692451 8.701981 12.365237 6.453813 7.744168 27 C 4.963107 8.060311 10.999998 4.866396 6.835358 28 C 6.063483 9.975021 13.459733 7.382064 8.796500 29 C 6.277297 9.418544 12.211539 6.036928 8.004997 30 C 6.748448 10.301268 13.393911 7.206390 8.916868 31 C 8.171240 11.689600 14.646406 8.435226 10.171775 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236955 3.872010 7.397241 2.524651 2.072518 34 H 3.184653 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510322 5.181336 36 H 4.820730 3.960554 5.425675 3.092405 5.111954 37 H 3.909475 4.667877 7.042321 3.831149 5.900324 38 H 5.131478 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938879 2.573587 2.603255 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749569 5.408297 42 H 5.648141 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058486 6.586724 44 H 7.925315 5.990110 6.566875 4.655660 3.121571 45 H 4.421453 8.664855 12.603465 6.928718 7.922337 46 H 4.892312 7.451867 10.081774 3.977663 6.233375 47 H 6.760437 10.823891 14.448625 8.405981 9.670295 48 H 7.097880 9.900865 12.327856 6.218362 8.362513 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926575 13.013894 0.000000 10 C 3.206090 2.955353 4.401927 10.343943 0.000000 11 C 2.479771 4.452520 5.824831 10.010087 1.553492 12 C 3.578120 2.420345 3.594050 10.431943 1.543457 13 C 4.636086 3.281086 4.147205 11.760146 1.526418 14 C 2.980690 5.377075 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245451 12.876857 2.557954 17 C 5.434109 3.598615 4.517770 12.113398 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389744 19 C 6.826808 4.960225 4.705509 14.159711 3.846174 20 C 6.768902 4.565714 4.953681 13.457316 3.829718 21 C 6.083197 2.197313 1.321075 12.483422 3.520756 22 C 2.309340 6.452527 7.902714 7.752305 4.739247 23 C 7.345142 5.140579 5.021297 14.397183 4.310287 24 C 2.448478 6.838351 8.750740 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076875 4.057656 26 C 3.734518 7.966532 9.785638 4.820134 6.773414 27 C 2.820505 6.748556 8.843630 4.820528 5.594298 28 C 4.865264 8.865832 10.773462 3.501909 7.877763 29 C 4.201956 7.785054 9.922351 3.501764 6.885870 30 C 5.056010 8.788080 10.840019 2.586259 7.930619 31 C 6.448483 9.941455 12.018994 1.159561 9.250385 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017793 2.715225 4.196071 9.464406 2.150590 34 H 3.977653 3.295389 3.911184 11.033740 2.194109 35 H 2.727814 5.317391 7.084553 9.207438 2.809682 36 H 4.013312 5.451974 6.765734 10.959604 2.750763 37 H 3.219196 6.383879 7.831076 10.051028 3.485416 38 H 3.790002 2.022842 4.123777 9.716361 1.926985 39 H 5.191651 3.547491 4.891105 11.394719 2.708173 40 H 7.568696 5.763565 5.187537 15.010762 4.704404 41 H 7.498563 5.172980 5.592721 13.845724 4.699414 42 H 6.386680 3.221632 2.148601 13.040642 3.915748 43 H 3.348696 7.281805 8.626857 7.722536 5.747005 44 H 7.239502 2.096557 2.144253 12.324701 4.891244 45 H 4.094886 8.304336 9.957589 5.620082 7.044962 46 H 2.438862 6.064727 8.217616 5.637022 4.838448 47 H 5.828487 9.780650 11.619483 3.483735 8.844223 48 H 4.828515 7.984461 10.186888 3.483564 7.229449 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392205 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544054 6.993837 5.289807 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148078 6.641871 8.275831 6.581775 4.716048 27 C 5.193602 5.855024 7.017626 5.293059 4.109041 28 C 7.334701 7.787172 9.377773 7.640232 5.960082 29 C 6.551964 7.125536 8.283545 6.557389 5.490749 30 C 7.512257 8.002909 9.385552 7.633567 6.287920 31 C 8.883956 9.332407 10.683367 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756099 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587573 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329697 7.130501 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334653 6.773788 8.533723 6.910382 4.843384 46 H 4.539677 5.299255 6.185959 4.506515 3.701972 47 H 8.272092 8.666206 10.353241 8.623263 6.853545 48 H 7.011936 7.589950 8.540394 6.864725 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836474 4.138225 4.804117 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715184 1.466500 9.231236 9.083482 25 C 4.525718 4.135703 7.347299 5.119578 4.766333 26 C 9.090072 9.062551 2.502876 10.450991 10.430043 27 C 8.091666 7.500124 2.474412 9.379042 8.864377 28 C 10.282298 10.051874 3.768529 11.633158 11.429285 29 C 9.407513 8.662798 3.750553 10.676334 10.014045 30 C 10.429314 9.877556 4.258803 11.740250 11.245348 31 C 11.772178 11.092170 5.685481 13.067064 12.447792 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650998 4.234489 5.202746 35 H 4.557934 3.782474 4.044920 5.573190 4.940647 36 H 3.381487 2.936557 5.318356 4.156435 3.786629 37 H 4.560224 4.568665 4.300819 5.513718 5.517134 38 H 3.949351 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353149 4.695440 7.065717 4.017387 5.210515 43 H 7.544014 8.250231 2.210283 8.889646 9.512393 44 H 5.393263 4.648683 8.085242 5.858489 5.160904 45 H 9.206331 9.448683 2.733147 10.574228 10.794306 46 H 7.338028 6.552466 2.660212 8.576787 7.901067 47 H 11.206761 11.074434 4.640932 12.568362 12.452172 48 H 9.750059 8.750494 4.615133 10.960460 10.063490 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761456 8.800995 0.000000 24 C 7.896162 2.531850 9.738074 0.000000 25 C 2.087129 7.657135 5.202365 8.122367 0.000000 26 C 8.912019 3.017935 11.033319 1.399095 9.211198 27 C 8.140946 3.764919 9.692026 1.398718 8.031352 28 C 9.995254 4.397660 12.129703 2.417545 10.091977 29 C 9.311907 4.943820 10.918192 2.418290 9.023403 30 C 10.180744 5.202235 12.081991 2.792497 10.010064 31 C 11.435975 6.605465 13.346894 4.219194 11.123327 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238352 3.780923 6.088336 4.661783 3.880024 34 H 2.642350 4.406188 5.187508 5.937278 4.126708 35 H 6.316050 4.846365 5.701782 4.825976 6.494117 36 H 5.972495 5.788609 4.296802 6.344106 6.424785 37 H 6.863834 4.692763 5.909634 5.329516 7.510077 38 H 3.744432 5.590375 5.040450 5.599354 3.221510 39 H 4.668133 7.182936 3.363000 7.318867 4.213466 40 H 4.589902 8.502855 2.156405 9.959573 5.817655 41 H 5.635229 9.353976 2.137014 9.740750 5.274192 42 H 1.077115 6.822263 4.895853 8.238249 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440970 44 H 3.128000 8.504365 5.727433 8.732387 1.077059 45 H 9.000751 2.719393 11.276764 2.156605 9.518174 46 H 7.564425 4.027195 8.791889 2.139454 7.352851 47 H 10.826359 5.055562 13.115512 3.397027 10.980811 48 H 9.685522 5.882181 11.069355 3.398071 9.184607 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702832 5.015460 6.812534 6.246672 7.051484 34 H 6.926110 6.455716 8.163720 7.767716 8.539661 35 H 6.178034 4.575529 7.103511 5.757186 6.927190 36 H 7.653877 6.268799 8.694722 7.498276 8.630454 37 H 6.517006 5.459057 7.590393 6.699655 7.673568 38 H 6.893161 5.304377 7.759147 6.382716 7.540162 39 H 8.694831 6.926216 9.576349 7.996861 9.269802 40 H 11.122582 10.212826 12.353139 11.537414 12.547655 41 H 11.112823 9.388611 12.037280 10.458555 11.743534 42 H 9.189129 8.637075 10.351254 9.863127 10.662414 43 H 2.908368 4.307736 4.241356 5.305492 5.281464 44 H 9.824026 8.501909 10.603467 9.386274 10.405856 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369729 3.318824 0.000000 34 H 9.909637 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970901 2.478217 4.894753 4.821677 1.768294 38 H 8.712988 4.021778 2.544818 3.482210 3.454300 39 H 10.416284 4.278371 4.487961 4.651815 3.448696 40 H 13.900908 4.516142 6.118426 4.701626 6.456241 41 H 12.881489 5.765938 6.551650 6.204199 5.486982 42 H 11.963632 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596223 5.166087 5.904497 44 H 11.431854 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834551 5.859172 6.894199 6.664325 46 H 4.584628 5.546047 4.577532 5.998544 3.685761 47 H 2.667699 8.937589 7.673762 8.976694 8.130991 48 H 2.667345 8.015180 6.766075 8.330122 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201556 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337568 4.233712 43 H 6.830313 5.665798 6.565457 8.234397 9.341075 44 H 7.102100 8.264603 3.738404 4.569294 6.585291 45 H 7.989393 6.769427 7.382064 9.192562 11.158770 46 H 5.410865 4.803449 4.448990 5.924434 9.460425 47 H 9.689966 8.521330 8.766936 10.624886 13.251716 48 H 7.718208 7.075934 6.508051 7.981004 11.877236 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468514 4.156261 9.291876 0.000000 45 H 11.550450 9.158574 2.244481 10.208119 0.000000 46 H 8.378212 8.119764 4.776443 7.796040 4.282053 47 H 13.082084 11.137530 4.688973 11.499891 2.448325 48 H 10.401993 10.321786 6.323698 9.439439 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196143737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797980514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000523 -0.000003335 -0.000002000 2 9 0.000000391 -0.000003334 -0.000000896 3 9 0.000000130 0.000000004 -0.000000515 4 8 -0.000000235 0.000001353 0.000000632 5 7 -0.000000667 -0.000001746 0.000003148 6 7 0.000000216 0.000000117 -0.000001177 7 7 -0.000000599 -0.000000085 0.000003802 8 7 -0.000000856 -0.000002395 0.000005224 9 7 -0.000000496 0.000004782 0.000000411 10 6 0.000000054 -0.000000339 -0.000000007 11 6 0.000000449 -0.000000587 -0.000001763 12 6 -0.000000147 -0.000001887 0.000001314 13 6 0.000000009 -0.000000203 -0.000000144 14 6 0.000000624 0.000001000 -0.000003129 15 6 0.000000639 -0.000000959 -0.000001866 16 6 0.000000213 -0.000001763 -0.000000452 17 6 -0.000000092 0.000001410 0.000000175 18 6 0.000000244 -0.000000685 -0.000001676 19 6 0.000000360 -0.000001708 -0.000000637 20 6 -0.000000128 0.000001500 0.000000007 21 6 -0.000000732 -0.000002754 0.000003612 22 6 0.000000588 -0.000002418 -0.000001590 23 6 0.000000031 -0.000000067 -0.000000459 24 6 0.000000265 0.000000501 -0.000000942 25 6 -0.000001261 -0.000000551 0.000005201 26 6 0.000000108 -0.000000185 -0.000001046 27 6 -0.000000060 0.000002303 -0.000000547 28 6 0.000000026 0.000000874 -0.000000431 29 6 -0.000000370 0.000003410 -0.000000299 30 6 -0.000000240 0.000002723 -0.000000321 31 6 0.000000093 0.000004038 -0.000000078 32 1 0.000000648 -0.000001814 -0.000002390 33 1 -0.000000246 -0.000001619 0.000001652 34 1 0.000000029 -0.000003158 0.000000762 35 1 0.000000399 0.000002186 -0.000002564 36 1 0.000000608 0.000001332 -0.000003185 37 1 0.000000902 0.000000738 -0.000004428 38 1 -0.000000523 0.000001450 0.000001904 39 1 -0.000000266 0.000002614 0.000000470 40 1 0.000000404 -0.000002933 -0.000001019 41 1 -0.000000242 0.000002766 0.000000231 42 1 -0.000000342 -0.000004157 0.000003008 43 1 0.000000637 -0.000003392 -0.000001621 44 1 -0.000001358 0.000000433 0.000006190 45 1 0.000000418 -0.000001567 -0.000001365 46 1 -0.000000032 0.000002846 -0.000000532 47 1 0.000000195 0.000000405 -0.000000702 48 1 -0.000000308 0.000004855 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000062 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -1.14D-11 DEPred=-9.33D-12 R= 1.22D+00 Trust test= 1.22D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.74077736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31097 0.68903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 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3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D105 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.364055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599840 2 9 0 -3.557522 -0.954964 1.730058 3 9 0 -6.923280 -0.957160 -1.512506 4 8 0 -0.782782 0.322838 -1.210378 5 7 0 -2.190309 1.985950 0.815409 6 7 0 1.565142 -1.041408 0.233791 7 7 0 -1.982454 2.729213 -0.292473 8 7 0 -3.806086 3.454695 0.810833 9 7 0 8.666802 0.761352 -1.745553 10 6 0 -1.503948 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272755 12 6 0 -1.380800 0.813993 1.059567 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470793 -0.935635 15 6 0 0.493390 -1.361061 0.887093 16 6 0 -3.929601 -0.772992 0.443071 17 6 0 -3.407210 -0.213511 -1.795957 18 6 0 2.658290 -0.932641 1.062050 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733964 -0.399599 -2.159410 21 6 0 -3.286104 2.421694 1.449398 22 6 0 2.398953 -1.179843 2.382895 23 6 0 -5.637168 -0.774498 -1.182765 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976472 3.597023 -0.247315 26 6 0 5.120963 -0.529037 1.253717 27 6 0 4.036775 -0.265054 -0.881355 28 6 0 6.332990 -0.185540 0.687570 29 6 0 5.244108 0.079065 -1.459189 30 6 0 6.400924 0.121006 -0.675744 31 6 0 7.650911 0.474440 -1.265730 32 1 0 -1.516425 -1.984726 1.025781 33 1 0 -0.338446 1.115716 1.144994 34 1 0 -1.705063 0.377084 1.998843 35 1 0 -0.101383 -2.047759 -1.676946 36 1 0 -1.756112 -2.607122 -1.386232 37 1 0 -0.393853 -3.444483 -0.632682 38 1 0 -1.026626 1.258999 -1.300814 39 1 0 -2.679435 0.074234 -2.539687 40 1 0 -5.971772 -1.258454 0.891821 41 1 0 -5.066952 -0.258617 -3.176643 42 1 0 -3.653567 1.968081 2.354595 43 1 0 3.073659 -1.158544 3.221167 44 1 0 -3.098456 4.356339 -1.001382 45 1 0 5.086126 -0.769509 2.306674 46 1 0 3.136945 -0.299085 -1.476892 47 1 0 7.227884 -0.155302 1.291826 48 1 0 5.297879 0.316001 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852336 4.488277 6.284074 2.841198 1.350203 8 N 7.008614 4.511303 5.880414 4.799395 2.183568 9 N 9.328523 12.824184 15.686244 9.474879 11.222077 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543430 2.883901 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664620 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029224 5.791423 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665806 25 C 6.972065 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701977 12.365236 6.453809 7.744157 27 C 4.963108 8.060322 11.000008 4.866415 6.835393 28 C 6.063483 9.975019 13.459733 7.382063 8.796495 29 C 6.277298 9.418556 12.211549 6.036947 8.005033 30 C 6.748448 10.301273 13.393917 7.206399 8.916885 31 C 8.171240 11.689607 14.646413 8.435237 10.171795 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236946 3.872010 7.397240 2.524651 2.072517 34 H 3.184646 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910480 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909481 4.667874 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648134 2.990562 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925307 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664845 12.603460 6.928705 7.922306 46 H 4.892314 7.451885 10.081788 3.977697 6.233431 47 H 6.760436 10.823885 14.448623 8.405975 9.670279 48 H 7.097882 9.900881 12.327871 6.218390 8.362565 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926599 13.013921 0.000000 10 C 3.206094 2.955353 4.401926 10.343953 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578126 2.420345 3.594050 10.431959 1.543457 13 C 4.636088 3.281087 4.147202 11.760155 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876865 2.557954 17 C 5.434112 3.598613 4.517764 12.113408 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389745 19 C 6.826810 4.960226 4.705507 14.159719 3.846174 20 C 6.768904 4.565713 4.953674 13.457325 3.829719 21 C 6.083203 2.197313 1.321075 12.483445 3.520755 22 C 2.309340 6.452522 7.902711 7.752306 4.739245 23 C 7.345144 5.140579 5.021292 14.397192 4.310287 24 C 2.448479 6.838359 8.750749 5.378756 5.505762 25 C 6.509436 1.320305 1.352107 12.076903 4.057656 26 C 3.734519 7.966519 9.785626 4.820135 6.773410 27 C 2.820505 6.748595 8.843670 4.820529 5.594314 28 C 4.865265 8.865826 10.773457 3.501910 7.877762 29 C 4.201956 7.785095 9.922393 3.501764 6.885886 30 C 5.056011 8.788098 10.840039 2.586259 7.930627 31 C 6.448484 9.941476 12.019019 1.159561 9.250394 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017800 2.715225 4.196071 9.464424 2.150590 34 H 3.977658 3.295389 3.911184 11.033754 2.194109 35 H 2.727812 5.317392 7.084552 9.207435 2.809683 36 H 4.013310 5.451974 6.765731 10.959601 2.750763 37 H 3.219193 6.383880 7.831075 10.051019 3.485416 38 H 3.790006 2.022842 4.123777 9.716378 1.926985 39 H 5.191654 3.547488 4.891098 11.394730 2.708173 40 H 7.568697 5.763567 5.187536 15.010769 4.704404 41 H 7.498566 5.172977 5.592713 13.845734 4.699414 42 H 6.386686 3.221632 2.148601 13.040663 3.915748 43 H 3.348696 7.281800 8.626853 7.722536 5.747003 44 H 7.239507 2.096557 2.144254 12.324732 4.891244 45 H 4.094888 8.304303 9.957554 5.620081 7.044951 46 H 2.438862 6.064790 8.217678 5.637022 4.838475 47 H 5.828488 9.780632 11.619464 3.483735 8.844218 48 H 4.828515 7.984521 10.186950 3.483564 7.229471 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473602 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641862 8.275828 6.581782 4.716048 27 C 5.193603 5.855052 7.017639 5.293047 4.109041 28 C 7.334702 7.787169 9.377773 7.640237 5.960083 29 C 6.551965 7.125563 8.283559 6.557379 5.490749 30 C 7.512258 8.002922 9.385560 7.633564 6.287920 31 C 8.883958 9.332422 10.683376 8.931432 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773765 8.533714 6.910396 4.843385 46 H 4.539677 5.299300 6.185981 4.506493 3.701973 47 H 8.272093 8.666194 10.353237 8.623272 6.853545 48 H 7.011937 7.589989 8.540413 6.864708 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138224 4.804112 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090069 9.062549 2.502876 10.450989 10.430042 27 C 8.091678 7.500137 2.474412 9.379052 8.864389 28 C 10.282297 10.051874 3.768529 11.633158 11.429286 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429320 9.877563 4.258804 11.740256 11.245356 31 C 11.772185 11.092180 5.685482 13.067071 12.447801 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940649 36 H 3.381485 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065720 4.017385 5.210510 43 H 7.544012 8.250230 2.210283 8.889644 9.512392 44 H 5.393263 4.648678 8.085245 5.858489 5.160899 45 H 9.206322 9.448676 2.733147 10.574220 10.794300 46 H 7.338046 6.552487 2.660212 8.576803 7.901085 47 H 11.206757 11.074431 4.640932 12.568358 12.452170 48 H 9.750076 8.750514 4.615134 10.960475 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896171 2.531850 9.738077 0.000000 25 C 2.087128 7.657131 5.202362 8.122376 0.000000 26 C 8.912007 3.017934 11.033317 1.399095 9.211185 27 C 8.140982 3.764920 9.692036 1.398718 8.031394 28 C 9.995250 4.397659 12.129704 2.417545 10.091971 29 C 9.311944 4.943821 10.918203 2.418290 9.023448 30 C 10.180761 5.202235 12.081997 2.792497 10.010085 31 C 11.435996 6.605465 13.346902 4.219195 11.123352 32 H 4.767364 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661792 3.880025 34 H 2.642350 4.406185 5.187507 5.937284 4.126708 35 H 6.316050 4.846366 5.701783 4.825975 6.494117 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692767 5.909633 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599360 3.221509 39 H 4.668127 7.182935 3.363000 7.318871 4.213460 40 H 4.589901 8.502854 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822260 4.895849 8.238258 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504361 5.727430 8.732397 1.077059 45 H 9.000719 2.719390 11.276758 2.156605 9.518139 46 H 7.564481 4.027197 8.791905 2.139454 7.352917 47 H 10.826342 5.055560 13.115510 3.397028 10.980792 48 H 9.685576 5.882182 11.069371 3.398071 9.184673 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702822 5.015493 6.812529 6.246705 7.051499 34 H 6.926102 6.455740 8.163717 7.767739 8.539673 35 H 6.178041 4.575516 7.103516 5.757175 6.927188 36 H 7.653883 6.268789 8.694727 7.498266 8.630452 37 H 6.517017 5.459035 7.590401 6.699635 7.673562 38 H 6.893152 5.304405 7.759144 6.382745 7.540175 39 H 8.694829 6.926230 9.576350 7.996877 9.269811 40 H 11.122579 10.212835 12.353138 11.537425 12.547660 41 H 11.112822 9.388622 12.037282 10.458567 11.743542 42 H 9.189119 8.637108 10.351250 9.863162 10.662431 43 H 2.908366 4.307738 4.241354 5.305493 5.281464 44 H 9.824012 8.501953 10.603461 9.386322 10.405878 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318824 0.000000 34 H 9.909650 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821677 1.768294 38 H 8.713003 4.021778 2.544818 3.482210 3.454301 39 H 10.416294 4.278373 4.487960 4.651814 3.448700 40 H 13.900915 4.516141 6.118426 4.701626 6.456240 41 H 12.881498 5.765940 6.551649 6.204198 5.486984 42 H 11.963651 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596218 5.166083 5.904499 44 H 11.431881 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834554 5.859143 6.894178 6.664338 46 H 4.584628 5.546045 4.577585 5.998581 3.685736 47 H 2.667700 8.937590 7.673748 8.976684 8.131000 48 H 2.667345 8.015178 6.766120 8.330155 5.952856 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337564 4.233711 43 H 6.830314 5.665801 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989406 6.769451 7.382043 9.192555 11.158763 46 H 5.410847 4.803411 4.449040 5.924456 9.460439 47 H 9.689974 8.521345 8.766925 10.624884 13.251712 48 H 7.718193 7.075903 6.508093 7.981026 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550445 9.158545 2.244476 10.208082 0.000000 46 H 8.378229 8.119815 4.776446 7.796109 4.282053 47 H 13.082083 11.137514 4.688970 11.499870 2.448325 48 H 10.402011 10.321835 6.323700 9.439511 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193387248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795224009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000743 -0.000003227 -0.000002047 2 9 0.000000411 -0.000003347 -0.000000790 3 9 0.000000118 0.000000003 -0.000000525 4 8 -0.000000244 0.000001393 0.000000626 5 7 -0.000000437 -0.000001697 0.000002822 6 7 0.000000378 0.000000190 -0.000001517 7 7 -0.000000928 -0.000000216 0.000004060 8 7 -0.000001023 -0.000002063 0.000005028 9 7 -0.000000408 0.000004835 0.000000376 10 6 0.000000005 -0.000000266 0.000000032 11 6 0.000000422 -0.000000612 -0.000001895 12 6 -0.000000211 -0.000001768 0.000001351 13 6 0.000000064 -0.000000224 -0.000000150 14 6 0.000000598 0.000001005 -0.000003100 15 6 0.000000306 -0.000001106 -0.000001610 16 6 0.000000231 -0.000001731 -0.000000576 17 6 -0.000000137 0.000001395 0.000000152 18 6 0.000000406 -0.000000684 -0.000001138 19 6 0.000000239 -0.000001710 -0.000000703 20 6 -0.000000102 0.000001495 0.000000038 21 6 -0.000000550 -0.000002976 0.000003684 22 6 0.000000492 -0.000002485 -0.000001710 23 6 0.000000109 -0.000000059 -0.000000405 24 6 0.000000156 0.000000494 -0.000000984 25 6 -0.000001011 -0.000000618 0.000005169 26 6 0.000000256 -0.000000196 -0.000001043 27 6 -0.000000031 0.000002346 -0.000000578 28 6 0.000000089 0.000000905 -0.000000685 29 6 -0.000000174 0.000003478 -0.000000248 30 6 -0.000000138 0.000002741 -0.000000229 31 6 -0.000000259 0.000003903 0.000000066 32 1 0.000000639 -0.000001818 -0.000002368 33 1 -0.000000249 -0.000001640 0.000001650 34 1 0.000000044 -0.000003173 0.000000794 35 1 0.000000421 0.000002205 -0.000002593 36 1 0.000000603 0.000001334 -0.000003185 37 1 0.000000918 0.000000717 -0.000004418 38 1 -0.000000503 0.000001422 0.000001900 39 1 -0.000000278 0.000002597 0.000000473 40 1 0.000000417 -0.000002924 -0.000001010 41 1 -0.000000234 0.000002755 0.000000242 42 1 -0.000000416 -0.000004218 0.000003128 43 1 0.000000560 -0.000003407 -0.000001733 44 1 -0.000001392 0.000000435 0.000006218 45 1 0.000000403 -0.000001622 -0.000001354 46 1 -0.000000085 0.000002887 -0.000000557 47 1 0.000000126 0.000000352 -0.000000733 48 1 -0.000000344 0.000004895 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 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= 7.73D-12 DEPred=-2.36D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.47082634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67101 0.32899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 -0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 0.00000 2.15972 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 -0.00000 0.00000 -0.00000 2.04399 A49 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 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3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.807224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599842 2 9 0 -3.557522 -0.954961 1.730059 3 9 0 -6.923279 -0.957161 -1.512507 4 8 0 -0.782781 0.322836 -1.210378 5 7 0 -2.190308 1.985951 0.815407 6 7 0 1.565141 -1.041408 0.233793 7 7 0 -1.982453 2.729213 -0.292477 8 7 0 -3.806085 3.454696 0.810828 9 7 0 8.666799 0.761355 -1.745554 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863045 -1.543067 0.272757 12 6 0 -1.380799 0.813993 1.059566 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470795 -0.935632 15 6 0 0.493389 -1.361061 0.887095 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407209 -0.213513 -1.795957 18 6 0 2.658290 -0.932642 1.062051 19 6 0 -5.260553 -0.968899 0.133983 20 6 0 -4.733963 -0.399602 -2.159411 21 6 0 -3.286104 2.421696 1.449394 22 6 0 2.398954 -1.179843 2.382896 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597023 -0.247320 26 6 0 5.120965 -0.529049 1.253714 27 6 0 4.036771 -0.265041 -0.881351 28 6 0 6.332992 -0.185551 0.687567 29 6 0 5.244104 0.079079 -1.459186 30 6 0 6.400922 0.121008 -0.675745 31 6 0 7.650909 0.474443 -1.265731 32 1 0 -1.516425 -1.984725 1.025784 33 1 0 -0.338445 1.115717 1.144993 34 1 0 -1.705063 0.377086 1.998842 35 1 0 -0.101383 -2.047762 -1.676943 36 1 0 -1.756112 -2.607125 -1.386228 37 1 0 -0.393853 -3.444484 -0.632677 38 1 0 -1.026625 1.258996 -1.300815 39 1 0 -2.679434 0.074230 -2.539687 40 1 0 -5.971772 -1.258452 0.891822 41 1 0 -5.066950 -0.258622 -3.176644 42 1 0 -3.653567 1.968084 2.354592 43 1 0 3.073660 -1.158544 3.221169 44 1 0 -3.098454 4.356338 -1.001388 45 1 0 5.086131 -0.769532 2.306669 46 1 0 3.136939 -0.299063 -1.476886 47 1 0 7.227888 -0.155323 1.291821 48 1 0 5.297873 0.316025 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075635 4.858660 7 N 5.852337 4.488277 6.284074 2.841198 1.350203 8 N 7.008616 4.511302 5.880414 4.799395 2.183568 9 N 9.328523 12.824183 15.686241 9.474876 11.222073 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543432 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310583 5.664620 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785904 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029225 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110272 6.665805 25 C 6.972067 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701979 12.365237 6.453811 7.744162 27 C 4.963108 8.060319 11.000004 4.866410 6.835384 28 C 6.063483 9.975021 13.459733 7.382064 8.796499 29 C 6.277298 9.418553 12.211546 6.036942 8.005024 30 C 6.748448 10.301272 13.393915 7.206397 8.916882 31 C 8.171240 11.689606 14.646411 8.435234 10.171791 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524651 2.072518 34 H 3.184648 2.297433 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910479 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092405 5.111953 37 H 3.909480 4.667874 7.042321 3.831149 5.900324 38 H 5.131473 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648136 2.990561 5.848293 4.863873 2.123803 43 H 2.442527 6.799811 11.062867 6.058484 6.586721 44 H 7.925308 5.990112 6.566872 4.655658 3.121571 45 H 4.421452 8.664849 12.603462 6.928710 7.922318 46 H 4.892314 7.451880 10.081784 3.977687 6.233414 47 H 6.760436 10.823888 14.448624 8.405977 9.670287 48 H 7.097881 9.900877 12.327866 6.218382 8.362551 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926594 13.013916 0.000000 10 C 3.206093 2.955353 4.401926 10.343951 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431956 1.543457 13 C 4.636088 3.281087 4.147202 11.760153 1.526418 14 C 2.980688 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245450 12.876863 2.557954 17 C 5.434111 3.598614 4.517764 12.113405 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389745 19 C 6.826810 4.960226 4.705506 14.159717 3.846174 20 C 6.768903 4.565713 4.953674 13.457323 3.829718 21 C 6.083202 2.197313 1.321075 12.483442 3.520755 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140579 5.021292 14.397189 4.310287 24 C 2.448478 6.838358 8.750748 5.378756 5.505761 25 C 6.509435 1.320305 1.352107 12.076898 4.057655 26 C 3.734519 7.966525 9.785632 4.820135 6.773412 27 C 2.820505 6.748584 8.843660 4.820529 5.594309 28 C 4.865264 8.865830 10.773462 3.501910 7.877763 29 C 4.201956 7.785084 9.922383 3.501764 6.885881 30 C 5.056011 8.788094 10.840036 2.586259 7.930625 31 C 6.448484 9.941472 12.019015 1.159561 9.250392 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017799 2.715225 4.196072 9.464421 2.150590 34 H 3.977657 3.295389 3.911184 11.033752 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051020 3.485416 38 H 3.790005 2.022842 4.123776 9.716374 1.926985 39 H 5.191653 3.547488 4.891099 11.394727 2.708173 40 H 7.568697 5.763567 5.187536 15.010768 4.704404 41 H 7.498565 5.172978 5.592713 13.845730 4.699414 42 H 6.386685 3.221632 2.148601 13.040660 3.915747 43 H 3.348696 7.281801 8.626854 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324726 4.891243 45 H 4.094887 8.304315 9.957568 5.620082 7.044955 46 H 2.438862 6.064771 8.217660 5.637022 4.838467 47 H 5.828488 9.780640 11.619473 3.483735 8.844221 48 H 4.828515 7.984504 10.186933 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641867 8.275830 6.581779 4.716048 27 C 5.193603 5.855045 7.017635 5.293050 4.109041 28 C 7.334702 7.787172 9.377773 7.640234 5.960083 29 C 6.551965 7.125556 8.283554 6.557381 5.490749 30 C 7.512257 8.002920 9.385558 7.633564 6.287920 31 C 8.883957 9.332420 10.683373 8.931432 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773774 8.533718 6.910391 4.843385 46 H 4.539677 5.299287 6.185974 4.506499 3.701973 47 H 8.272093 8.666200 10.353239 8.623268 6.853545 48 H 7.011937 7.589978 8.540407 6.864713 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138223 4.804112 22 C 6.631670 7.218596 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231238 9.083484 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090071 9.062550 2.502876 10.450990 10.430042 27 C 8.091674 7.500133 2.474412 9.379049 8.864385 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407522 8.662807 3.750553 10.676341 10.014053 30 C 10.429319 9.877561 4.258804 11.740254 11.245353 31 C 11.772183 11.092177 5.685482 13.067069 12.447798 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782475 4.044920 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544013 8.250230 2.210283 8.889645 9.512392 44 H 5.393263 4.648678 8.085245 5.858488 5.160899 45 H 9.206325 9.448678 2.733147 10.574223 10.794303 46 H 7.338040 6.552480 2.660212 8.576798 7.901079 47 H 11.206759 11.074432 4.640932 12.568360 12.452171 48 H 9.750071 8.750507 4.615134 10.960470 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657132 5.202362 8.122375 0.000000 26 C 8.912014 3.017935 11.033318 1.399095 9.211191 27 C 8.140972 3.764920 9.692033 1.398718 8.031382 28 C 9.995254 4.397660 12.129704 2.417545 10.091976 29 C 9.311935 4.943820 10.918199 2.418290 9.023436 30 C 10.180759 5.202235 12.081996 2.792497 10.010081 31 C 11.435993 6.605466 13.346899 4.219195 11.123348 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661791 3.880025 34 H 2.642349 4.406186 5.187507 5.937283 4.126707 35 H 6.316049 4.846366 5.701783 4.825975 6.494116 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599359 3.221509 39 H 4.668128 7.182935 3.363000 7.318870 4.213460 40 H 4.589901 8.502854 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740753 5.274186 42 H 1.077115 6.822262 4.895849 8.238257 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440966 44 H 3.128000 8.504362 5.727430 8.732395 1.077059 45 H 9.000732 2.719391 11.276760 2.156605 9.518152 46 H 7.564464 4.027197 8.791900 2.139454 7.352897 47 H 10.826351 5.055561 13.115511 3.397028 10.980801 48 H 9.685561 5.882182 11.069366 3.398071 9.184655 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702827 5.015485 6.812533 6.246697 7.051497 34 H 6.926106 6.455734 8.163720 7.767734 8.539671 35 H 6.178038 4.575519 7.103514 5.757178 6.927188 36 H 7.653880 6.268792 8.694725 7.498269 8.630452 37 H 6.517013 5.459041 7.590397 6.699640 7.673563 38 H 6.893156 5.304397 7.759146 6.382737 7.540172 39 H 8.694830 6.926225 9.576350 7.996872 9.269808 40 H 11.122581 10.212833 12.353139 11.537422 12.547659 41 H 11.112822 9.388618 12.037281 10.458563 11.743539 42 H 9.189125 8.637099 10.351255 9.863153 10.662429 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824018 8.501941 10.603466 9.386309 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369743 3.318823 0.000000 34 H 9.909648 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970895 2.478217 4.894754 4.821677 1.768294 38 H 8.712999 4.021778 2.544818 3.482210 3.454301 39 H 10.416291 4.278373 4.487961 4.651814 3.448699 40 H 13.900914 4.516141 6.118426 4.701626 6.456240 41 H 12.881495 5.765940 6.551649 6.204198 5.486983 42 H 11.963648 4.685916 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596219 5.166085 5.904498 44 H 11.431876 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834553 5.859154 6.894187 6.664333 46 H 4.584629 5.546045 4.577570 5.998570 3.685743 47 H 2.667700 8.937590 7.673754 8.976689 8.130996 48 H 2.667345 8.015179 6.766108 8.330146 5.952861 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337564 4.233710 43 H 6.830314 5.665801 6.565454 8.234396 9.341075 44 H 7.102098 8.264602 3.738403 4.569288 6.585291 45 H 7.989401 6.769443 7.382050 9.192557 11.158766 46 H 5.410852 4.803422 4.449025 5.924449 9.460435 47 H 9.689971 8.521339 8.766930 10.624885 13.251714 48 H 7.718197 7.075912 6.508081 7.981019 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550447 9.158557 2.244478 10.208096 0.000000 46 H 8.378223 8.119800 4.776445 7.796088 4.282053 47 H 13.082083 11.137523 4.688971 11.499880 2.448325 48 H 10.402005 10.321822 6.323700 9.439490 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194142422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795979175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3190 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000659 -0.000003263 -0.000002028 2 9 0.000000402 -0.000003346 -0.000000819 3 9 0.000000116 0.000000002 -0.000000526 4 8 -0.000000226 0.000001379 0.000000634 5 7 -0.000000497 -0.000001743 0.000002964 6 7 0.000000284 0.000000113 -0.000001410 7 7 -0.000000882 -0.000000207 0.000003950 8 7 -0.000000969 -0.000002194 0.000005025 9 7 -0.000000357 0.000004846 0.000000351 10 6 0.000000019 -0.000000296 0.000000021 11 6 0.000000446 -0.000000607 -0.000001842 12 6 -0.000000174 -0.000001812 0.000001341 13 6 0.000000042 -0.000000218 -0.000000129 14 6 0.000000608 0.000001013 -0.000003091 15 6 0.000000439 -0.000001032 -0.000001719 16 6 0.000000229 -0.000001736 -0.000000554 17 6 -0.000000130 0.000001400 0.000000148 18 6 0.000000332 -0.000000635 -0.000001331 19 6 0.000000264 -0.000001711 -0.000000691 20 6 -0.000000107 0.000001498 0.000000024 21 6 -0.000000588 -0.000002887 0.000003668 22 6 0.000000519 -0.000002494 -0.000001651 23 6 0.000000091 -0.000000063 -0.000000400 24 6 0.000000171 0.000000499 -0.000000994 25 6 -0.000001082 -0.000000501 0.000005214 26 6 0.000000281 -0.000000179 -0.000001034 27 6 -0.000000005 0.000002346 -0.000000615 28 6 0.000000108 0.000000946 -0.000000789 29 6 -0.000000085 0.000003459 -0.000000177 30 6 -0.000000066 0.000002765 -0.000000298 31 6 -0.000000496 0.000003838 0.000000184 32 1 0.000000640 -0.000001812 -0.000002378 33 1 -0.000000251 -0.000001630 0.000001649 34 1 0.000000042 -0.000003166 0.000000783 35 1 0.000000417 0.000002200 -0.000002590 36 1 0.000000604 0.000001332 -0.000003186 37 1 0.000000914 0.000000723 -0.000004424 38 1 -0.000000509 0.000001428 0.000001904 39 1 -0.000000276 0.000002601 0.000000471 40 1 0.000000417 -0.000002926 -0.000001013 41 1 -0.000000237 0.000002759 0.000000238 42 1 -0.000000392 -0.000004206 0.000003088 43 1 0.000000601 -0.000003406 -0.000001680 44 1 -0.000001380 0.000000425 0.000006217 45 1 0.000000393 -0.000001603 -0.000001331 46 1 -0.000000080 0.000002864 -0.000000549 47 1 0.000000106 0.000000372 -0.000000722 48 1 -0.000000354 0.000004865 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000019 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= 5.00D-12 DEPred=-3.81D-12 R=-1.31D+00 Trust test=-1.31D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.90315182D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 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0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06972 -0.00000 0.00000 -0.00002 -0.00002 -3.06975 D90 0.07157 -0.00000 0.00000 -0.00002 -0.00002 0.07155 D91 0.07389 -0.00000 0.00000 -0.00002 -0.00002 0.07387 D92 -3.06800 -0.00000 0.00000 -0.00002 -0.00002 -3.06802 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 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3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.996808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599838 2 9 0 -3.557521 -0.954967 1.730057 3 9 0 -6.923281 -0.957158 -1.512506 4 8 0 -0.782782 0.322840 -1.210378 5 7 0 -2.190309 1.985949 0.815412 6 7 0 1.565142 -1.041408 0.233789 7 7 0 -1.982455 2.729214 -0.292470 8 7 0 -3.806087 3.454694 0.810837 9 7 0 8.666804 0.761348 -1.745552 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543066 0.272752 12 6 0 -1.380800 0.813991 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470791 -0.935639 15 6 0 0.493390 -1.361061 0.887091 16 6 0 -3.929601 -0.772994 0.443071 17 6 0 -3.407211 -0.213508 -1.795957 18 6 0 2.658290 -0.932641 1.062049 19 6 0 -5.260554 -0.968901 0.133982 20 6 0 -4.733965 -0.399596 -2.159410 21 6 0 -3.286104 2.421692 1.449401 22 6 0 2.398953 -1.179843 2.382893 23 6 0 -5.637169 -0.774497 -1.182765 24 6 0 3.955672 -0.572924 0.480647 25 6 0 -2.976473 3.597024 -0.247310 26 6 0 5.120960 -0.529024 1.253720 27 6 0 4.036779 -0.265068 -0.881358 28 6 0 6.332988 -0.185528 0.687573 29 6 0 5.244112 0.079050 -1.459192 30 6 0 6.400925 0.121004 -0.675744 31 6 0 7.650913 0.474437 -1.265729 32 1 0 -1.516425 -1.984728 1.025778 33 1 0 -0.338446 1.115715 1.144995 34 1 0 -1.705063 0.377082 1.998843 35 1 0 -0.101382 -2.047756 -1.676949 36 1 0 -1.756111 -2.607119 -1.386237 37 1 0 -0.393852 -3.444481 -0.632687 38 1 0 -1.026627 1.259001 -1.300812 39 1 0 -2.679437 0.074238 -2.539686 40 1 0 -5.971771 -1.258457 0.891821 41 1 0 -5.066953 -0.258612 -3.176642 42 1 0 -3.653567 1.968078 2.354598 43 1 0 3.073658 -1.158545 3.221166 44 1 0 -3.098457 4.356340 -1.001376 45 1 0 5.086122 -0.769484 2.306680 46 1 0 3.136951 -0.299108 -1.476898 47 1 0 7.227880 -0.155280 1.291832 48 1 0 5.297886 0.315975 -2.511878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518751 4.240062 6.279761 0.000000 5 N 4.941243 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075637 4.858661 7 N 5.852334 4.488278 6.284074 2.841197 1.350203 8 N 7.008612 4.511304 5.880413 4.799394 2.183568 9 N 9.328523 12.824185 15.686246 9.474882 11.222080 10 C 3.786705 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543429 2.883901 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141137 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921463 4.310584 5.664619 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399157 5.780880 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029224 5.791421 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665806 25 C 6.972063 4.996821 6.157806 4.057099 2.083985 26 C 4.692450 8.701975 12.365235 6.453807 7.744150 27 C 4.963109 8.060325 11.000011 4.866422 6.835403 28 C 6.063483 9.975018 13.459733 7.382062 8.796490 29 C 6.277298 9.418559 12.211553 6.036953 8.005043 30 C 6.748449 10.301274 13.393919 7.206402 8.916887 31 C 8.171240 11.689607 14.646415 8.435239 10.171797 32 H 2.788484 2.392172 6.060765 3.295982 4.032946 33 H 3.236944 3.872011 7.397240 2.524652 2.072517 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974613 6.910481 2.510323 5.181337 36 H 4.820733 3.960552 5.425676 3.092403 5.111953 37 H 3.909482 4.667873 7.042321 3.831149 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990564 5.848293 4.863874 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586718 44 H 7.925305 5.990113 6.566871 4.655658 3.121571 45 H 4.421452 8.664840 12.603458 6.928701 7.922293 46 H 4.892315 7.451890 10.081793 3.977708 6.233448 47 H 6.760436 10.823882 14.448622 8.405972 9.670270 48 H 7.097882 9.900886 12.327876 6.218399 8.362579 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926603 13.013925 0.000000 10 C 3.206094 2.955353 4.401926 10.343955 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431961 1.543457 13 C 4.636089 3.281087 4.147202 11.760157 1.526418 14 C 2.980688 5.377075 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876866 2.557954 17 C 5.434113 3.598613 4.517763 12.113410 2.540567 18 C 1.375797 6.064686 7.816648 6.845032 4.389746 19 C 6.826810 4.960226 4.705507 14.159721 3.846174 20 C 6.768905 4.565712 4.953673 13.457328 3.829719 21 C 6.083204 2.197313 1.321075 12.483449 3.520755 22 C 2.309340 6.452521 7.902709 7.752306 4.739244 23 C 7.345145 5.140579 5.021291 14.397194 4.310287 24 C 2.448479 6.838360 8.750750 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076907 4.057655 26 C 3.734520 7.966512 9.785618 4.820135 6.773408 27 C 2.820505 6.748606 8.843681 4.820528 5.594319 28 C 4.865265 8.865821 10.773451 3.501910 7.877760 29 C 4.201956 7.785106 9.922405 3.501764 6.885890 30 C 5.056011 8.788101 10.840042 2.586259 7.930628 31 C 6.448484 9.941480 12.019023 1.159561 9.250395 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017801 2.715225 4.196072 9.464426 2.150590 34 H 3.977658 3.295389 3.911184 11.033756 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451973 6.765731 10.959600 2.750762 37 H 3.219193 6.383879 7.831074 10.051018 3.485416 38 H 3.790007 2.022841 4.123776 9.716381 1.926985 39 H 5.191655 3.547487 4.891097 11.394733 2.708173 40 H 7.568697 5.763567 5.187537 15.010771 4.704404 41 H 7.498567 5.172977 5.592711 13.845737 4.699414 42 H 6.386686 3.221632 2.148601 13.040666 3.915748 43 H 3.348696 7.281798 8.626851 7.722536 5.747002 44 H 7.239508 2.096557 2.144254 12.324737 4.891243 45 H 4.094889 8.304290 9.957540 5.620081 7.044947 46 H 2.438861 6.064810 8.217697 5.637022 4.838483 47 H 5.828489 9.780623 11.619453 3.483735 8.844215 48 H 4.828515 7.984539 10.186968 3.483564 7.229478 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919799 5.544061 6.993841 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641858 8.275827 6.581785 4.716048 27 C 5.193603 5.855060 7.017643 5.293043 4.109041 28 C 7.334703 7.787165 9.377772 7.640239 5.960083 29 C 6.551966 7.125570 8.283563 6.557375 5.490749 30 C 7.512258 8.002924 9.385561 7.633564 6.287921 31 C 8.883958 9.332424 10.683377 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230442 5.516702 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334656 6.773755 8.533711 6.910402 4.843385 46 H 4.539677 5.299314 6.185988 4.506485 3.701973 47 H 8.272094 8.666188 10.353235 8.623276 6.853546 48 H 7.011937 7.589999 8.540419 6.864703 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182259 6.836477 4.138224 4.804111 22 C 6.631668 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715189 1.466500 9.231239 9.083487 25 C 4.525718 4.135697 7.347302 5.119577 4.766327 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091681 7.500142 2.474412 9.379056 8.864393 28 C 10.282296 10.051874 3.768529 11.633157 11.429286 29 C 9.407528 8.662816 3.750553 10.676348 10.014062 30 C 10.429321 9.877566 4.258804 11.740257 11.245358 31 C 11.772186 11.092182 5.685482 13.067072 12.447803 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557934 3.782477 4.044920 5.573190 4.940650 36 H 3.381485 2.936559 5.318356 4.156434 3.786631 37 H 4.560221 4.568667 4.300819 5.513716 5.517136 38 H 3.949352 2.842644 4.895408 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353148 4.695436 7.065720 4.017385 5.210509 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393264 4.648677 8.085245 5.858489 5.160897 45 H 9.206318 9.448673 2.733147 10.574217 10.794298 46 H 7.338052 6.552494 2.660212 8.576808 7.901091 47 H 11.206754 11.074430 4.640932 12.568356 12.452169 48 H 9.750081 8.750520 4.615134 10.960480 10.063514 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761453 8.800993 0.000000 24 C 7.896172 2.531850 9.738078 0.000000 25 C 2.087128 7.657129 5.202362 8.122377 0.000000 26 C 8.912001 3.017934 11.033316 1.399095 9.211177 27 C 8.140991 3.764921 9.692039 1.398718 8.031405 28 C 9.995245 4.397659 12.129704 2.417546 10.091966 29 C 9.311954 4.943821 10.918207 2.418290 9.023459 30 C 10.180764 5.202235 12.081999 2.792497 10.010088 31 C 11.435999 6.605465 13.346904 4.219195 11.123356 32 H 4.767364 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780917 6.088336 4.661792 3.880025 34 H 2.642349 4.406184 5.187506 5.937284 4.126708 35 H 6.316050 4.846366 5.701784 4.825975 6.494116 36 H 5.972493 5.788611 4.296803 6.344105 6.424782 37 H 6.863833 4.692768 5.909634 5.329514 7.510076 38 H 3.744431 5.590371 5.040451 5.599361 3.221508 39 H 4.668126 7.182935 3.363000 7.318873 4.213459 40 H 4.589902 8.502853 2.156405 9.959576 5.817656 41 H 5.635222 9.353976 2.137014 9.740756 5.274184 42 H 1.077115 6.822258 4.895849 8.238258 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504359 5.727430 8.732397 1.077059 45 H 9.000706 2.719389 11.276755 2.156605 9.518124 46 H 7.564498 4.027198 8.791911 2.139454 7.352937 47 H 10.826333 5.055560 13.115508 3.397028 10.980782 48 H 9.685591 5.882183 11.069377 3.398071 9.184692 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702816 5.015502 6.812525 6.246713 7.051501 34 H 6.926098 6.455746 8.163713 7.767745 8.539674 35 H 6.178044 4.575512 7.103518 5.757172 6.927188 36 H 7.653885 6.268786 8.694729 7.498264 8.630452 37 H 6.517023 5.459029 7.590405 6.699629 7.673561 38 H 6.893149 5.304414 7.759142 6.382754 7.540178 39 H 8.694829 6.926235 9.576350 7.996882 9.269813 40 H 11.122578 10.212838 12.353137 11.537428 12.547661 41 H 11.112822 9.388626 12.037282 10.458572 11.743544 42 H 9.189112 8.637116 10.351245 9.863170 10.662433 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824004 8.501965 10.603456 9.386334 10.405882 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369748 3.318823 0.000000 34 H 9.909651 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719788 4.512962 1.770743 37 H 8.970892 2.478217 4.894754 4.821677 1.768294 38 H 8.713006 4.021778 2.544818 3.482209 3.454301 39 H 10.416297 4.278373 4.487960 4.651813 3.448701 40 H 13.900916 4.516141 6.118426 4.701626 6.456241 41 H 12.881501 5.765940 6.551649 6.204197 5.486986 42 H 11.963654 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596216 5.166082 5.904499 44 H 11.431886 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859131 6.894169 6.664343 46 H 4.584628 5.546044 4.577601 5.998592 3.685728 47 H 2.667699 8.937591 7.673740 8.976678 8.131003 48 H 2.667345 8.015178 6.766132 8.330164 5.952850 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061479 4.608897 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337563 4.233712 43 H 6.830315 5.665803 6.565452 8.234396 9.341072 44 H 7.102097 8.264601 3.738402 4.569286 6.585293 45 H 7.989411 6.769461 7.382036 9.192553 11.158760 46 H 5.410840 4.803398 4.449056 5.924464 9.460444 47 H 9.689978 8.521351 8.766920 10.624883 13.251710 48 H 7.718188 7.075894 6.508106 7.981033 11.877255 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468505 4.156261 9.291869 0.000000 45 H 11.550443 9.158532 2.244474 10.208067 0.000000 46 H 8.378235 8.119830 4.776447 7.796130 4.282053 47 H 13.082082 11.137505 4.688969 11.499859 2.448324 48 H 10.402017 10.321848 6.323701 9.439531 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192905223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794741986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003217 -0.000001995 2 9 0.000000402 -0.000003337 -0.000000828 3 9 0.000000097 0.000000001 -0.000000538 4 8 -0.000000236 0.000001377 0.000000631 5 7 -0.000000614 -0.000001685 0.000002995 6 7 0.000000263 0.000000151 -0.000001388 7 7 -0.000000820 -0.000000190 0.000003945 8 7 -0.000000940 -0.000002174 0.000005166 9 7 -0.000000450 0.000004827 0.000000399 10 6 -0.000000002 -0.000000281 0.000000037 11 6 0.000000463 -0.000000657 -0.000001867 12 6 -0.000000149 -0.000001831 0.000001345 13 6 0.000000041 -0.000000223 -0.000000105 14 6 0.000000599 0.000001039 -0.000003080 15 6 0.000000477 -0.000001067 -0.000001754 16 6 0.000000274 -0.000001722 -0.000000570 17 6 -0.000000126 0.000001397 0.000000149 18 6 0.000000358 -0.000000641 -0.000001372 19 6 0.000000242 -0.000001711 -0.000000698 20 6 -0.000000086 0.000001504 0.000000006 21 6 -0.000000604 -0.000002926 0.000003630 22 6 0.000000525 -0.000002510 -0.000001658 23 6 0.000000101 -0.000000069 -0.000000363 24 6 0.000000183 0.000000506 -0.000000987 25 6 -0.000001081 -0.000000580 0.000005125 26 6 0.000000187 -0.000000220 -0.000001018 27 6 -0.000000060 0.000002339 -0.000000531 28 6 0.000000077 0.000000875 -0.000000591 29 6 -0.000000271 0.000003477 -0.000000288 30 6 -0.000000178 0.000002741 -0.000000249 31 6 -0.000000065 0.000003948 -0.000000024 32 1 0.000000630 -0.000001811 -0.000002377 33 1 -0.000000249 -0.000001630 0.000001646 34 1 0.000000042 -0.000003154 0.000000787 35 1 0.000000411 0.000002196 -0.000002585 36 1 0.000000605 0.000001330 -0.000003187 37 1 0.000000916 0.000000721 -0.000004424 38 1 -0.000000503 0.000001433 0.000001894 39 1 -0.000000277 0.000002598 0.000000465 40 1 0.000000420 -0.000002924 -0.000001010 41 1 -0.000000236 0.000002754 0.000000238 42 1 -0.000000384 -0.000004198 0.000003051 43 1 0.000000597 -0.000003416 -0.000001683 44 1 -0.000001387 0.000000441 0.000006208 45 1 0.000000407 -0.000001629 -0.000001366 46 1 -0.000000070 0.000002897 -0.000000541 47 1 0.000000163 0.000000344 -0.000000717 48 1 -0.000000339 0.000004908 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000037 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= -1.59D-11 DEPred=-2.00D-12 R= 7.97D+00 Trust test= 7.97D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.45924568D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 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A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 D14 -2.23654 -0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 0.00000 0.00000 0.00000 0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00000 -0.00000 -3.01606 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 -0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 -0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 -0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10133 0.00000 0.00000 0.00000 0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00000 0.00000 -1.95805 D52 -0.93765 -0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 0.00000 0.00000 2.20365 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84487 0.00000 0.00000 0.00001 0.00001 1.84488 D64 -1.29067 0.00000 0.00000 0.00001 0.00001 -1.29066 D65 -2.27491 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 0.00001 0.00001 -3.13940 D87 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06975 0.00000 0.00000 0.00008 0.00008 -3.06967 D90 0.07155 0.00000 0.00000 0.00008 0.00008 0.07163 D91 0.07387 0.00000 0.00000 0.00009 0.00009 0.07395 D92 -3.06802 0.00000 0.00000 0.00009 0.00009 -3.06794 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.737269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599853 2 9 0 -3.557525 -0.954940 1.730065 3 9 0 -6.923277 -0.957166 -1.512506 4 8 0 -0.782777 0.322820 -1.210381 5 7 0 -2.190301 1.985955 0.815390 6 7 0 1.565138 -1.041409 0.233803 7 7 0 -1.982444 2.729207 -0.292499 8 7 0 -3.806073 3.454707 0.810801 9 7 0 8.666783 0.761386 -1.745558 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272770 12 6 0 -1.380795 0.813998 1.059559 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774478 -2.470809 -0.935611 15 6 0 0.493388 -1.361063 0.887107 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407204 -0.213531 -1.795959 18 6 0 2.658289 -0.932645 1.062059 19 6 0 -5.260554 -0.968890 0.133987 20 6 0 -4.733958 -0.399621 -2.159412 21 6 0 -3.286095 2.421708 1.449374 22 6 0 2.398956 -1.179849 2.382904 23 6 0 -5.637166 -0.774505 -1.182764 24 6 0 3.955667 -0.572923 0.480653 25 6 0 -2.976459 3.597022 -0.247349 26 6 0 5.120976 -0.529119 1.253701 27 6 0 4.036749 -0.264966 -0.881331 28 6 0 6.333000 -0.185613 0.687551 29 6 0 5.244078 0.079163 -1.459167 30 6 0 6.400912 0.121023 -0.675744 31 6 0 7.650895 0.474467 -1.265733 32 1 0 -1.516429 -1.984721 1.025800 33 1 0 -0.338441 1.115719 1.144983 34 1 0 -1.705060 0.377099 1.998839 35 1 0 -0.101386 -2.047783 -1.676926 36 1 0 -1.756116 -2.607141 -1.386206 37 1 0 -0.393858 -3.444496 -0.632648 38 1 0 -1.026619 1.258980 -1.300826 39 1 0 -2.679427 0.074201 -2.539691 40 1 0 -5.971774 -1.258433 0.891828 41 1 0 -5.066943 -0.258651 -3.176648 42 1 0 -3.653560 1.968104 2.354576 43 1 0 3.073663 -1.158547 3.221175 44 1 0 -3.098439 4.356332 -1.001422 45 1 0 5.086156 -0.769667 2.306641 46 1 0 3.136906 -0.298936 -1.476850 47 1 0 7.227908 -0.155440 1.291790 48 1 0 5.297833 0.316168 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941259 3.369687 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666596 3.075629 4.858652 7 N 5.852349 4.488272 6.284075 2.841198 1.350203 8 N 7.008628 4.511298 5.880420 4.799396 2.183568 9 N 9.328522 12.824173 15.686226 9.474858 11.222045 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883898 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141140 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977165 4.290671 16 C 5.210132 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921461 4.310581 5.664618 19 C 6.520863 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399149 5.780884 4.212628 1.338873 22 C 1.710330 5.996369 10.105832 5.029228 5.791433 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066696 5.110265 6.665796 25 C 6.972079 4.996815 6.157810 4.057101 2.083985 26 C 4.692452 8.701989 12.365240 6.453820 7.744191 27 C 4.963106 8.060301 10.999986 4.866374 6.835325 28 C 6.063484 9.975027 13.459733 7.382068 8.796517 29 C 6.277296 9.418534 12.211526 6.036907 8.004965 30 C 6.748448 10.301265 13.393904 7.206382 8.916860 31 C 8.171240 11.689597 14.646398 8.435217 10.171765 32 H 2.788484 2.392176 6.060765 3.295982 4.032944 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429588 3.339557 2.055341 35 H 4.386740 4.974614 6.910476 2.510322 5.181336 36 H 4.820728 3.960554 5.425673 3.092407 5.111954 37 H 3.909471 4.667879 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892379 40 H 6.938883 2.573587 2.603256 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749568 5.408298 42 H 5.648148 2.990555 5.848297 4.863874 2.123803 43 H 2.442527 6.799818 11.062871 6.058487 6.586730 44 H 7.925320 5.990107 6.566875 4.655660 3.121571 45 H 4.421454 8.664871 12.603473 6.928733 7.922381 46 H 4.892310 7.451848 10.081756 3.977624 6.233316 47 H 6.760438 10.823902 14.448629 8.405990 9.670326 48 H 7.097879 9.900849 12.327838 6.218332 8.362462 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926561 13.013880 0.000000 10 C 3.206088 2.955353 4.401927 10.343936 0.000000 11 C 2.479771 4.452520 5.824831 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431935 1.543457 13 C 4.636084 3.281087 4.147205 11.760138 1.526418 14 C 2.980691 5.377076 6.881298 10.012018 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505271 4.074043 4.245449 12.876851 2.557954 17 C 5.434105 3.598617 4.517772 12.113388 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389744 19 C 6.826807 4.960224 4.705508 14.159705 3.846174 20 C 6.768898 4.565716 4.953683 13.457305 3.829718 21 C 6.083195 2.197313 1.321075 12.483411 3.520755 22 C 2.309340 6.452532 7.902721 7.752306 4.739249 23 C 7.345140 5.140580 5.021298 14.397175 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505755 25 C 6.509428 1.320305 1.352107 12.076859 4.057657 26 C 3.734517 7.966555 9.785664 4.820135 6.773421 27 C 2.820505 6.748517 8.843593 4.820529 5.594281 28 C 4.865262 8.865849 10.773482 3.501910 7.877767 29 C 4.201955 7.785016 9.922313 3.501764 6.885854 30 C 5.056009 8.788069 10.840009 2.586259 7.930613 31 C 6.448482 9.941441 12.018982 1.159561 9.250378 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017791 2.715225 4.196071 9.464398 2.150590 34 H 3.977652 3.295389 3.911184 11.033734 2.194109 35 H 2.727815 5.317391 7.084552 9.207439 2.809682 36 H 4.013312 5.451976 6.765735 10.959604 2.750764 37 H 3.219197 6.383880 7.831076 10.051031 3.485416 38 H 3.789998 2.022843 4.123778 9.716348 1.926985 39 H 5.191646 3.547494 4.891109 11.394707 2.708173 40 H 7.568695 5.763563 5.187534 15.010757 4.704403 41 H 7.498559 5.172982 5.592724 13.845712 4.699414 42 H 6.386678 3.221632 2.148601 13.040633 3.915747 43 H 3.348696 7.281810 8.626864 7.722536 5.747008 44 H 7.239499 2.096557 2.144253 12.324683 4.891245 45 H 4.094883 8.304382 9.957641 5.620082 7.044978 46 H 2.438863 6.064658 8.217550 5.637023 4.838419 47 H 5.828485 9.780682 11.619520 3.483735 8.844233 48 H 4.828515 7.984400 10.186827 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839035 4.483952 17 C 3.538368 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816256 20 C 4.712424 4.803993 2.431738 4.633033 6.126238 21 C 4.793228 2.523263 3.432125 5.994423 5.376801 22 C 3.901955 4.473610 6.137143 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497084 24 C 4.919797 5.544052 6.993834 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148077 6.641888 8.275837 6.581764 4.716047 27 C 5.193601 5.854998 7.017611 5.293071 4.109040 28 C 7.334699 7.787184 9.377776 7.640223 5.960081 29 C 6.551963 7.125512 8.283530 6.557399 5.490748 30 C 7.512255 8.002903 9.385546 7.633567 6.287919 31 C 8.883954 9.332400 10.683360 8.931435 7.696350 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893259 4.193752 3.015017 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560756 4.885661 40 H 5.153965 5.039860 3.415769 5.641035 6.465978 41 H 5.587572 5.716967 3.413997 5.323641 6.974718 42 H 4.944616 2.859107 3.758213 6.230441 5.516701 43 H 4.933420 5.329702 7.130504 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011160 45 H 6.334650 6.773822 8.533735 6.910363 4.843382 46 H 4.539676 5.299209 6.185935 4.506539 3.701972 47 H 8.272090 8.666228 10.353249 8.623249 6.853544 48 H 7.011935 7.589913 8.540372 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182266 6.836476 4.138223 4.804118 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715180 1.466500 9.231235 9.083478 25 C 4.525716 4.135705 7.347300 5.119576 4.766335 26 C 9.090078 9.062553 2.502876 10.450996 10.430045 27 C 8.091654 7.500109 2.474411 9.379031 8.864363 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407501 8.662782 3.750552 10.676322 10.014030 30 C 10.429309 9.877547 4.258803 11.740245 11.245340 31 C 11.772172 11.092161 5.685481 13.067058 12.447782 32 H 2.762476 3.830727 4.305398 3.980667 4.796938 33 H 4.117803 4.453466 3.630849 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202747 35 H 4.557932 3.782470 4.044920 5.573188 4.940643 36 H 3.381486 2.936556 5.318356 4.156433 3.786626 37 H 4.560224 4.568663 4.300817 5.513718 5.517132 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353146 4.695441 7.065719 4.017385 5.210515 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648685 8.085243 5.858488 5.160906 45 H 9.206344 9.448692 2.733146 10.574239 10.794314 46 H 7.338007 6.552442 2.660211 8.576769 7.901046 47 H 11.206770 11.074438 4.640932 12.568369 12.452175 48 H 9.750041 8.750471 4.615133 10.960442 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896161 2.531850 9.738071 0.000000 25 C 2.087129 7.657141 5.202366 8.122364 0.000000 26 C 8.912043 3.017937 11.033322 1.399094 9.211223 27 C 8.140912 3.764918 9.692013 1.398718 8.031312 28 C 9.995273 4.397661 12.129704 2.417545 10.091996 29 C 9.311874 4.943819 10.918178 2.418290 9.023362 30 C 10.180736 5.202235 12.081984 2.792497 10.010053 31 C 11.435966 6.605465 13.346886 4.219194 11.123313 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780929 6.088336 4.661782 3.880024 34 H 2.642349 4.406193 5.187509 5.937277 4.126708 35 H 6.316049 4.846363 5.701779 4.825976 6.494117 36 H 5.972494 5.788608 4.296800 6.344106 6.424786 37 H 6.863834 4.692759 5.909633 5.329516 7.510077 38 H 3.744432 5.590378 5.040450 5.599350 3.221510 39 H 4.668135 7.182935 3.363000 7.318861 4.213470 40 H 4.589899 8.502859 2.156405 9.959572 5.817653 41 H 5.635231 9.353976 2.137014 9.740745 5.274195 42 H 1.077115 6.822269 4.895852 8.238249 3.143541 43 H 7.510262 1.076282 9.768353 2.937915 8.440975 44 H 3.128000 8.504370 5.727434 8.732383 1.077059 45 H 9.000798 2.719395 11.276773 2.156605 9.518224 46 H 7.564366 4.027193 8.791870 2.139453 7.352781 47 H 10.826393 5.055564 13.115517 3.397027 10.980848 48 H 9.685469 5.882179 11.069336 3.398071 9.184542 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702854 5.015429 6.812549 6.246645 7.051478 34 H 6.926126 6.455695 8.163732 7.767695 8.539657 35 H 6.178024 4.575541 7.103503 5.757196 6.927190 36 H 7.653867 6.268809 8.694714 7.498285 8.630454 37 H 6.516988 5.459078 7.590379 6.699674 7.673570 38 H 6.893173 5.304346 7.759155 6.382687 7.540152 39 H 8.694832 6.926198 9.576348 7.996843 9.269792 40 H 11.122588 10.212816 12.353142 11.537404 12.547651 41 H 11.112823 9.388596 12.037278 10.458539 11.743525 42 H 9.189153 8.637045 10.351272 9.863098 10.662408 43 H 2.908371 4.307734 4.241358 5.305491 5.281464 44 H 9.824052 8.501867 10.603487 9.386230 10.405843 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369722 3.318823 0.000000 34 H 9.909631 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245835 4.686477 0.000000 36 H 9.899630 2.502525 4.719790 4.512962 1.770743 37 H 8.970904 2.478218 4.894753 4.821677 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454300 39 H 10.416273 4.278370 4.487962 4.651816 3.448692 40 H 13.900904 4.516142 6.118426 4.701626 6.456239 41 H 12.881478 5.765938 6.551650 6.204200 5.486977 42 H 11.963624 4.685914 3.630384 2.540571 6.708076 43 H 6.614388 5.154724 4.596228 5.166092 5.904496 44 H 11.431838 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834548 5.859213 6.894231 6.664307 46 H 4.584629 5.546049 4.577476 5.998505 3.685788 47 H 2.667699 8.937587 7.673789 8.976716 8.130977 48 H 2.667345 8.015182 6.766032 8.330091 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061475 4.608891 2.381231 0.000000 40 H 4.977974 6.181913 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286115 42 H 6.206981 6.988949 4.556933 5.337570 4.233708 43 H 6.830312 5.665794 6.565459 8.234397 9.341080 44 H 7.102102 8.264604 3.738405 4.569298 6.585289 45 H 7.989375 6.769393 7.382090 9.192570 11.158782 46 H 5.410886 4.803491 4.448935 5.924406 9.460408 47 H 9.689953 8.521307 8.766953 10.624890 13.251724 48 H 7.718224 7.075966 6.508006 7.980978 11.877220 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468767 0.000000 44 H 5.468518 4.156261 9.291881 0.000000 45 H 11.550456 9.158620 2.244488 10.208171 0.000000 46 H 8.378190 8.119712 4.776440 7.795965 4.282052 47 H 13.082086 11.137563 4.688977 11.499929 2.448326 48 H 10.401971 10.321739 6.323696 9.439368 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198436380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800273134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003370 -0.000002113 2 9 0.000000395 -0.000003342 -0.000000847 3 9 0.000000152 0.000000005 -0.000000494 4 8 -0.000000231 0.000001401 0.000000628 5 7 -0.000000374 -0.000001774 0.000002877 6 7 0.000000406 0.000000141 -0.000001402 7 7 -0.000000860 -0.000000189 0.000004030 8 7 -0.000001056 -0.000002215 0.000004950 9 7 -0.000000360 0.000004827 0.000000335 10 6 0.000000047 -0.000000320 -0.000000009 11 6 0.000000376 -0.000000488 -0.000001794 12 6 -0.000000261 -0.000001755 0.000001324 13 6 0.000000004 -0.000000210 -0.000000223 14 6 0.000000621 0.000000945 -0.000003149 15 6 0.000000353 -0.000001009 -0.000001617 16 6 0.000000155 -0.000001775 -0.000000476 17 6 -0.000000082 0.000001400 0.000000214 18 6 0.000000300 -0.000000728 -0.000001298 19 6 0.000000374 -0.000001701 -0.000000627 20 6 -0.000000156 0.000001483 0.000000044 21 6 -0.000000525 -0.000002875 0.000003705 22 6 0.000000543 -0.000002389 -0.000001640 23 6 0.000000039 -0.000000051 -0.000000519 24 6 0.000000213 0.000000481 -0.000000955 25 6 -0.000001090 -0.000000516 0.000005251 26 6 0.000000295 -0.000000169 -0.000001064 27 6 -0.000000008 0.000002356 -0.000000681 28 6 0.000000067 0.000000914 -0.000000691 29 6 -0.000000140 0.000003444 -0.000000165 30 6 -0.000000067 0.000002755 -0.000000344 31 6 -0.000000462 0.000003886 0.000000196 32 1 0.000000668 -0.000001821 -0.000002382 33 1 -0.000000255 -0.000001637 0.000001659 34 1 0.000000041 -0.000003192 0.000000767 35 1 0.000000425 0.000002205 -0.000002589 36 1 0.000000607 0.000001340 -0.000003179 37 1 0.000000907 0.000000722 -0.000004418 38 1 -0.000000519 0.000001413 0.000001914 39 1 -0.000000276 0.000002603 0.000000480 40 1 0.000000395 -0.000002929 -0.000001022 41 1 -0.000000241 0.000002762 0.000000232 42 1 -0.000000401 -0.000004187 0.000003142 43 1 0.000000578 -0.000003376 -0.000001709 44 1 -0.000001373 0.000000421 0.000006212 45 1 0.000000408 -0.000001597 -0.000001342 46 1 -0.000000071 0.000002862 -0.000000543 47 1 0.000000109 0.000000376 -0.000000732 48 1 -0.000000347 0.000004868 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000031 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= 4.55D-12 DEPred=-2.74D-11 R=-1.66D-01 Trust test=-1.66D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.39534570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 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0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.527715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599848 2 9 0 -3.557524 -0.954951 1.730062 3 9 0 -6.923278 -0.957162 -1.512506 4 8 0 -0.782779 0.322828 -1.210379 5 7 0 -2.190303 1.985953 0.815399 6 7 0 1.565140 -1.041409 0.233798 7 7 0 -1.982447 2.729210 -0.292488 8 7 0 -3.806080 3.454700 0.810812 9 7 0 8.666790 0.761372 -1.745557 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272764 12 6 0 -1.380797 0.813995 1.059563 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470802 -0.935621 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213521 -1.795958 18 6 0 2.658290 -0.932644 1.062055 19 6 0 -5.260554 -0.968894 0.133984 20 6 0 -4.733961 -0.399610 -2.159411 21 6 0 -3.286099 2.421702 1.449383 22 6 0 2.398955 -1.179845 2.382901 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976464 3.597021 -0.247335 26 6 0 5.120971 -0.529084 1.253707 27 6 0 4.036760 -0.265003 -0.881341 28 6 0 6.332996 -0.185583 0.687559 29 6 0 5.244090 0.079121 -1.459177 30 6 0 6.400917 0.121016 -0.675745 31 6 0 7.650901 0.474456 -1.265732 32 1 0 -1.516427 -1.984723 1.025793 33 1 0 -0.338443 1.115717 1.144989 34 1 0 -1.705062 0.377092 1.998841 35 1 0 -0.101383 -2.047774 -1.676933 36 1 0 -1.756113 -2.607132 -1.386218 37 1 0 -0.393857 -3.444491 -0.632662 38 1 0 -1.026622 1.258988 -1.300820 39 1 0 -2.679431 0.074217 -2.539689 40 1 0 -5.971773 -1.258443 0.891824 41 1 0 -5.066947 -0.258634 -3.176646 42 1 0 -3.653564 1.968094 2.354583 43 1 0 3.073661 -1.158544 3.221173 44 1 0 -3.098446 4.356333 -1.001406 45 1 0 5.086144 -0.769601 2.306655 46 1 0 3.136922 -0.298999 -1.476867 47 1 0 7.227899 -0.155382 1.291804 48 1 0 5.297852 0.316098 -2.511851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518756 4.240062 6.279760 0.000000 5 N 4.941253 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852343 4.488276 6.284075 2.841197 1.350203 8 N 7.008623 4.511300 5.880413 4.799394 2.183568 9 N 9.328522 12.824178 15.686233 9.474866 11.222057 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883900 6.361732 2.398230 1.445130 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141138 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399153 5.780881 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029226 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665800 25 C 6.972073 4.996818 6.157807 4.057099 2.083985 26 C 4.692452 8.701985 12.365239 6.453815 7.744176 27 C 4.963107 8.060310 10.999995 4.866391 6.835353 28 C 6.063484 9.975024 13.459733 7.382066 8.796507 29 C 6.277297 9.418543 12.211535 6.036923 8.004993 30 C 6.748448 10.301269 13.393909 7.206389 8.916869 31 C 8.171240 11.689601 14.646403 8.435224 10.171777 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236954 3.872010 7.397241 2.524651 2.072518 34 H 3.184655 2.297433 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092405 5.111953 37 H 3.909475 4.667875 7.042320 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648143 2.990559 5.848293 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586724 44 H 7.925315 5.990110 6.566872 4.655658 3.121571 45 H 4.421454 8.664861 12.603468 6.928722 7.922349 46 H 4.892311 7.451863 10.081769 3.977655 6.233363 47 H 6.760438 10.823895 14.448627 8.405983 9.670305 48 H 7.097880 9.900862 12.327851 6.218356 8.362505 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926575 13.013897 0.000000 10 C 3.206091 2.955353 4.401925 10.343943 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578122 2.420345 3.594050 10.431945 1.543457 13 C 4.636086 3.281087 4.147201 11.760145 1.526418 14 C 2.980689 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245448 12.876856 2.557954 17 C 5.434108 3.598615 4.517764 12.113395 2.540567 18 C 1.375796 6.064684 7.816647 6.845031 4.389745 19 C 6.826808 4.960225 4.705505 14.159710 3.846174 20 C 6.768901 4.565714 4.953675 13.457313 3.829718 21 C 6.083198 2.197313 1.321075 12.483425 3.520754 22 C 2.309340 6.452527 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021291 14.397181 4.310287 24 C 2.448478 6.838352 8.750743 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076876 4.057655 26 C 3.734518 7.966539 9.785649 4.820135 6.773416 27 C 2.820504 6.748549 8.843625 4.820528 5.594295 28 C 4.865263 8.865839 10.773472 3.501910 7.877765 29 C 4.201955 7.785048 9.922346 3.501764 6.885867 30 C 5.056010 8.788080 10.840022 2.586259 7.930618 31 C 6.448482 9.941455 12.018998 1.159561 9.250384 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464409 2.150590 34 H 3.977655 3.295389 3.911184 11.033743 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765730 10.959601 2.750763 37 H 3.219197 6.383880 7.831074 10.051027 3.485416 38 H 3.790001 2.022842 4.123776 9.716360 1.926985 39 H 5.191650 3.547490 4.891100 11.394716 2.708172 40 H 7.568696 5.763566 5.187533 15.010762 4.704404 41 H 7.498562 5.172979 5.592714 13.845719 4.699414 42 H 6.386681 3.221632 2.148601 13.040646 3.915747 43 H 3.348696 7.281804 8.626859 7.722536 5.747005 44 H 7.239502 2.096557 2.144254 12.324702 4.891243 45 H 4.094885 8.304349 9.957606 5.620082 7.044967 46 H 2.438862 6.064713 8.217603 5.637022 4.838442 47 H 5.828486 9.780660 11.619497 3.483735 8.844227 48 H 4.828515 7.984450 10.186878 3.483564 7.229444 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641878 8.275833 6.581772 4.716047 27 C 5.193602 5.855021 7.017623 5.293060 4.109040 28 C 7.334700 7.787178 9.377774 7.640228 5.960082 29 C 6.551964 7.125533 8.283542 6.557390 5.490748 30 C 7.512256 8.002911 9.385552 7.633565 6.287919 31 C 8.883955 9.332409 10.683366 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773799 8.533727 6.910377 4.843384 46 H 4.539676 5.299247 6.185954 4.506519 3.701972 47 H 8.272091 8.666214 10.353244 8.623259 6.853545 48 H 7.011935 7.589944 8.540389 6.864727 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182261 6.836477 4.138223 4.804113 22 C 6.631672 7.218597 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135699 7.347300 5.119576 4.766329 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091664 7.500121 2.474412 9.379040 8.864374 28 C 10.282300 10.051874 3.768529 11.633160 11.429285 29 C 9.407511 8.662794 3.750553 10.676331 10.014041 30 C 10.429314 9.877554 4.258803 11.740249 11.245346 31 C 11.772177 11.092168 5.685481 13.067063 12.447789 32 H 2.762476 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630849 5.440121 5.704021 34 H 2.948163 4.200788 4.651001 4.234488 5.202745 35 H 4.557934 3.782475 4.044918 5.573190 4.940648 36 H 3.381485 2.936557 5.318356 4.156434 3.786628 37 H 4.560222 4.568665 4.300819 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695437 7.065720 4.017384 5.210511 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393262 4.648679 8.085243 5.858487 5.160899 45 H 9.206335 9.448686 2.733147 10.574232 10.794309 46 H 7.338023 6.552460 2.660211 8.576783 7.901062 47 H 11.206765 11.074435 4.640932 12.568365 12.452173 48 H 9.750055 8.750488 4.615133 10.960456 10.063484 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896165 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202363 8.122369 0.000000 26 C 8.912029 3.017936 11.033320 1.399095 9.211207 27 C 8.140941 3.764919 9.692023 1.398718 8.031345 28 C 9.995263 4.397661 12.129704 2.417545 10.091985 29 C 9.311903 4.943820 10.918188 2.418290 9.023397 30 C 10.180746 5.202235 12.081989 2.792497 10.010066 31 C 11.435978 6.605465 13.346892 4.219194 11.123329 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661786 3.880025 34 H 2.642349 4.406190 5.187507 5.937281 4.126707 35 H 6.316049 4.846364 5.701783 4.825974 6.494117 36 H 5.972492 5.788609 4.296802 6.344105 6.424783 37 H 6.863832 4.692764 5.909633 5.329516 7.510076 38 H 3.744431 5.590375 5.040450 5.599354 3.221508 39 H 4.668129 7.182935 3.363000 7.318865 4.213462 40 H 4.589900 8.502857 2.156405 9.959574 5.817654 41 H 5.635225 9.353976 2.137014 9.740749 5.274188 42 H 1.077115 6.822265 4.895849 8.238253 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440970 44 H 3.128000 8.504365 5.727430 8.732388 1.077059 45 H 9.000766 2.719394 11.276767 2.156605 9.518189 46 H 7.564413 4.027195 8.791884 2.139454 7.352837 47 H 10.826372 5.055563 13.115514 3.397027 10.980824 48 H 9.685513 5.882181 11.069350 3.398071 9.184596 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015456 6.812541 6.246670 7.051487 34 H 6.926117 6.455714 8.163726 7.767714 8.539664 35 H 6.178030 4.575529 7.103507 5.757186 6.927187 36 H 7.653873 6.268800 8.694719 7.498275 8.630452 37 H 6.517001 5.459061 7.590389 6.699658 7.673568 38 H 6.893164 5.304371 7.759150 6.382711 7.540161 39 H 8.694831 6.926211 9.576348 7.996857 9.269799 40 H 11.122585 10.212824 12.353141 11.537412 12.547655 41 H 11.112823 9.388607 12.037280 10.458550 11.743531 42 H 9.189139 8.637072 10.351264 9.863125 10.662418 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824035 8.501902 10.603476 9.386267 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909640 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712986 4.021778 2.544818 3.482210 3.454302 39 H 10.416281 4.278372 4.487961 4.651814 3.448698 40 H 13.900908 4.516142 6.118426 4.701626 6.456241 41 H 12.881485 5.765940 6.551650 6.204198 5.486983 42 H 11.963635 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596222 5.166088 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859184 6.894210 6.664318 46 H 4.584629 5.546047 4.577522 5.998537 3.685764 47 H 2.667699 8.937588 7.673771 8.976704 8.130985 48 H 2.667345 8.015180 6.766069 8.330118 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608894 2.381229 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337565 4.233709 43 H 6.830313 5.665799 6.565456 8.234397 9.341078 44 H 7.102098 8.264601 3.738402 4.569290 6.585290 45 H 7.989388 6.769419 7.382071 9.192564 11.158775 46 H 5.410868 4.803458 4.448979 5.924427 9.460421 47 H 9.689961 8.521324 8.766941 10.624887 13.251719 48 H 7.718209 7.075941 6.508042 7.980998 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468509 4.156261 9.291876 0.000000 45 H 11.550452 9.158590 2.244484 10.208134 0.000000 46 H 8.378206 8.119755 4.776442 7.796024 4.282053 47 H 13.082084 11.137543 4.688974 11.499904 2.448325 48 H 10.401987 10.321779 6.323698 9.439426 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196907914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798744647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2280 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3103 607. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000617 -0.000003212 -0.000001927 2 9 0.000000416 -0.000003346 -0.000000798 3 9 0.000000142 0.000000007 -0.000000526 4 8 -0.000000219 0.000001333 0.000000621 5 7 -0.000000628 -0.000001784 0.000003137 6 7 0.000000274 0.000000121 -0.000001346 7 7 -0.000000693 -0.000000030 0.000003751 8 7 -0.000000696 -0.000002246 0.000005186 9 7 -0.000000449 0.000004829 0.000000397 10 6 0.000000066 -0.000000300 -0.000000004 11 6 0.000000451 -0.000000665 -0.000001859 12 6 -0.000000094 -0.000001916 0.000001331 13 6 0.000000103 -0.000000197 -0.000000052 14 6 0.000000604 0.000001034 -0.000003072 15 6 0.000000569 -0.000001023 -0.000001825 16 6 0.000000188 -0.000001745 -0.000000520 17 6 -0.000000193 0.000001407 0.000000033 18 6 0.000000287 -0.000000587 -0.000001454 19 6 0.000000222 -0.000001704 -0.000000743 20 6 -0.000000108 0.000001495 0.000000034 21 6 -0.000000859 -0.000002767 0.000003614 22 6 0.000000536 -0.000002552 -0.000001672 23 6 0.000000100 -0.000000069 -0.000000358 24 6 0.000000170 0.000000506 -0.000001000 25 6 -0.000001308 -0.000000612 0.000005192 26 6 0.000000164 -0.000000217 -0.000001023 27 6 -0.000000041 0.000002337 -0.000000529 28 6 0.000000093 0.000000889 -0.000000600 29 6 -0.000000278 0.000003464 -0.000000270 30 6 -0.000000176 0.000002746 -0.000000282 31 6 -0.000000093 0.000003939 -0.000000011 32 1 0.000000616 -0.000001809 -0.000002368 33 1 -0.000000226 -0.000001615 0.000001643 34 1 0.000000018 -0.000003161 0.000000812 35 1 0.000000415 0.000002202 -0.000002588 36 1 0.000000598 0.000001329 -0.000003190 37 1 0.000000914 0.000000730 -0.000004426 38 1 -0.000000524 0.000001455 0.000001913 39 1 -0.000000259 0.000002604 0.000000465 40 1 0.000000432 -0.000002921 -0.000001011 41 1 -0.000000229 0.000002755 0.000000248 42 1 -0.000000355 -0.000004206 0.000003033 43 1 0.000000611 -0.000003418 -0.000001658 44 1 -0.000001355 0.000000407 0.000006225 45 1 0.000000407 -0.000001620 -0.000001353 46 1 -0.000000058 0.000002885 -0.000000538 47 1 0.000000165 0.000000358 -0.000000712 48 1 -0.000000337 0.000004891 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000036 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= -5.00D-11 DEPred=-4.53D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.74391042D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 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D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.039569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599855 2 9 0 -3.557524 -0.954935 1.730067 3 9 0 -6.923278 -0.957165 -1.512503 4 8 0 -0.782776 0.322816 -1.210383 5 7 0 -2.190298 1.985956 0.815386 6 7 0 1.565138 -1.041410 0.233805 7 7 0 -1.982441 2.729206 -0.292505 8 7 0 -3.806069 3.454708 0.810795 9 7 0 8.666779 0.761395 -1.745557 10 6 0 -1.503944 -0.181648 -0.113381 11 6 0 -0.863047 -1.543072 0.272772 12 6 0 -1.380793 0.813998 1.059556 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774479 -2.470813 -0.935607 15 6 0 0.493387 -1.361064 0.887109 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407204 -0.213535 -1.795959 18 6 0 2.658288 -0.932647 1.062060 19 6 0 -5.260554 -0.968887 0.133989 20 6 0 -4.733958 -0.399624 -2.159412 21 6 0 -3.286091 2.421711 1.449370 22 6 0 2.398956 -1.179851 2.382905 23 6 0 -5.637166 -0.774504 -1.182763 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976456 3.597020 -0.247356 26 6 0 5.120978 -0.529133 1.253698 27 6 0 4.036745 -0.264950 -0.881326 28 6 0 6.333001 -0.185625 0.687549 29 6 0 5.244073 0.079181 -1.459163 30 6 0 6.400909 0.121028 -0.675743 31 6 0 7.650892 0.474474 -1.265732 32 1 0 -1.516430 -1.984720 1.025803 33 1 0 -0.338438 1.115718 1.144979 34 1 0 -1.705058 0.377101 1.998837 35 1 0 -0.101386 -2.047789 -1.676922 36 1 0 -1.756116 -2.607145 -1.386203 37 1 0 -0.393860 -3.444500 -0.632642 38 1 0 -1.026618 1.258976 -1.300830 39 1 0 -2.679427 0.074195 -2.539692 40 1 0 -5.971775 -1.258427 0.891831 41 1 0 -5.066944 -0.258656 -3.176647 42 1 0 -3.653556 1.968109 2.354573 43 1 0 3.073663 -1.158548 3.221176 44 1 0 -3.098437 4.356328 -1.001431 45 1 0 5.086161 -0.769695 2.306636 46 1 0 3.136899 -0.298910 -1.476843 47 1 0 7.227912 -0.155462 1.291784 48 1 0 5.297825 0.316199 -2.511829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941262 3.369687 6.040043 2.975045 0.000000 6 N 2.557699 5.337410 8.666596 3.075628 4.858649 7 N 5.852352 4.488271 6.284074 2.841198 1.350203 8 N 7.008630 4.511296 5.880419 4.799396 2.183568 9 N 9.328522 12.824170 15.686224 9.474853 11.222036 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883898 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822563 14 C 3.954058 4.141141 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977166 4.290670 16 C 5.210132 1.351995 3.580547 3.719839 3.282608 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251644 9.921461 4.310581 5.664616 19 C 6.520863 2.334089 2.340026 4.850394 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785919 3.399148 5.780884 4.212628 1.338873 22 C 1.710330 5.996369 10.105832 5.029229 5.791433 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625942 11.066695 5.110263 6.665792 25 C 6.972082 4.996813 6.157808 4.057101 2.083985 26 C 4.692452 8.701990 12.365240 6.453822 7.744194 27 C 4.963105 8.060296 10.999983 4.866367 6.835310 28 C 6.063484 9.975027 13.459733 7.382068 8.796518 29 C 6.277296 9.418529 12.211522 6.036900 8.004950 30 C 6.748448 10.301263 13.393902 7.206378 8.916853 31 C 8.171240 11.689594 14.646395 8.435213 10.171757 32 H 2.788484 2.392177 6.060765 3.295982 4.032944 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960556 5.425674 3.092406 5.111954 37 H 3.909469 4.667879 7.042321 3.831150 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938884 2.573587 2.603255 5.817675 4.983114 41 H 8.298860 5.180636 2.589067 4.749568 5.408299 42 H 5.648150 2.990555 5.848297 4.863874 2.123803 43 H 2.442528 6.799818 11.062871 6.058488 6.586731 44 H 7.925324 5.990105 6.566872 4.655660 3.121571 45 H 4.421455 8.664874 12.603475 6.928739 7.922391 46 H 4.892309 7.451841 10.081752 3.977611 6.233293 47 H 6.760439 10.823903 14.448630 8.405992 9.670331 48 H 7.097878 9.900842 12.327833 6.218321 8.362442 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589551 10.926551 13.013869 0.000000 10 C 3.206087 2.955354 4.401927 10.343932 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578115 2.420345 3.594050 10.431928 1.543457 13 C 4.636083 3.281086 4.147204 11.760135 1.526418 14 C 2.980692 5.377076 6.881298 10.012019 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074043 4.245448 12.876848 2.557954 17 C 5.434105 3.598617 4.517772 12.113384 2.540567 18 C 1.375796 6.064683 7.816644 6.845031 4.389743 19 C 6.826807 4.960223 4.705506 14.159702 3.846174 20 C 6.768898 4.565716 4.953683 13.457302 3.829718 21 C 6.083192 2.197314 1.321075 12.483401 3.520755 22 C 2.309340 6.452533 7.902721 7.752306 4.739250 23 C 7.345140 5.140579 5.021297 14.397172 4.310287 24 C 2.448477 6.838344 8.750733 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076849 4.057656 26 C 3.734516 7.966560 9.785669 4.820135 6.773422 27 C 2.820505 6.748502 8.843577 4.820529 5.594275 28 C 4.865261 8.865851 10.773483 3.501910 7.877767 29 C 4.201955 7.785000 9.922296 3.501764 6.885848 30 C 5.056009 8.788061 10.840001 2.586259 7.930610 31 C 6.448482 9.941433 12.018972 1.159561 9.250375 32 H 3.318608 4.916930 5.905595 10.905014 2.132830 33 H 3.017788 2.715225 4.196071 9.464390 2.150590 34 H 3.977649 3.295389 3.911183 11.033728 2.194109 35 H 2.727815 5.317392 7.084553 9.207439 2.809682 36 H 4.013313 5.451975 6.765734 10.959605 2.750763 37 H 3.219200 6.383880 7.831076 10.051036 3.485416 38 H 3.789997 2.022843 4.123778 9.716342 1.926985 39 H 5.191646 3.547495 4.891109 11.394704 2.708173 40 H 7.568695 5.763562 5.187532 15.010754 4.704404 41 H 7.498559 5.172983 5.592725 13.845709 4.699414 42 H 6.386675 3.221632 2.148601 13.040623 3.915748 43 H 3.348696 7.281812 8.626864 7.722536 5.747008 44 H 7.239496 2.096557 2.144253 12.324673 4.891244 45 H 4.094882 8.304394 9.957653 5.620082 7.044982 46 H 2.438863 6.064633 8.217525 5.637023 4.838409 47 H 5.828485 9.780689 11.619527 3.483735 8.844235 48 H 4.828515 7.984377 10.186803 3.483564 7.229417 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483953 17 C 3.538368 3.649128 1.392205 3.573059 4.871374 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850226 5.816256 20 C 4.712424 4.803993 2.431738 4.633034 6.126238 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473610 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919797 5.544048 6.993833 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148076 6.641891 8.275838 6.581762 4.716046 27 C 5.193601 5.854986 7.017606 5.293075 4.109040 28 C 7.334698 7.787185 9.377776 7.640221 5.960081 29 C 6.551962 7.125500 8.283525 6.557403 5.490747 30 C 7.512254 8.002897 9.385544 7.633568 6.287918 31 C 8.883954 9.332394 10.683357 8.931437 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893259 4.193752 3.015016 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897223 2.125150 3.560756 4.885661 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587572 5.716967 3.413997 5.323641 6.974718 42 H 4.944616 2.859107 3.758214 6.230441 5.516700 43 H 4.933421 5.329702 7.130504 5.814558 3.485213 44 H 6.436107 4.443655 4.779985 7.212141 7.011159 45 H 6.334650 6.773831 8.533739 6.910357 4.843381 46 H 4.539676 5.299191 6.185927 4.506548 3.701971 47 H 8.272089 8.666232 10.353250 8.623246 6.853543 48 H 7.011935 7.589897 8.540365 6.864749 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743559 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410687 4.182266 6.836474 4.138223 4.804119 22 C 6.631675 7.218599 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715179 1.466500 9.231234 9.083477 25 C 4.525714 4.135704 7.347298 5.119574 4.766333 26 C 9.090079 9.062555 2.502876 10.450997 10.430046 27 C 8.091650 7.500104 2.474411 9.379027 8.864359 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407496 8.662777 3.750552 10.676318 10.014026 30 C 10.429307 9.877545 4.258803 11.740243 11.245338 31 C 11.772170 11.092158 5.685481 13.067055 12.447780 32 H 2.762476 3.830726 4.305398 3.980668 4.796938 33 H 4.117803 4.453466 3.630846 5.440120 5.704022 34 H 2.948164 4.200789 4.650998 4.234489 5.202747 35 H 4.557934 3.782472 4.044919 5.573190 4.940645 36 H 3.381488 2.936555 5.318356 4.156435 3.786627 37 H 4.560225 4.568663 4.300818 5.513718 5.517132 38 H 3.949350 2.842645 4.895406 4.994826 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353146 4.695442 7.065716 4.017385 5.210516 43 H 7.544018 8.250233 2.210283 8.889650 9.512395 44 H 5.393259 4.648684 8.085242 5.858485 5.160904 45 H 9.206347 9.448695 2.733146 10.574241 10.794317 46 H 7.338000 6.552435 2.660210 8.576763 7.901040 47 H 11.206771 11.074440 4.640932 12.568370 12.452177 48 H 9.750034 8.750464 4.615133 10.960436 10.063463 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896157 2.531850 9.738071 0.000000 25 C 2.087128 7.657142 5.202363 8.122361 0.000000 26 C 8.912047 3.017937 11.033322 1.399094 9.211229 27 C 8.140898 3.764917 9.692010 1.398718 8.031296 28 C 9.995274 4.397662 12.129704 2.417545 10.091998 29 C 9.311859 4.943818 10.918174 2.418289 9.023345 30 C 10.180728 5.202235 12.081982 2.792497 10.010045 31 C 11.435957 6.605465 13.346884 4.219194 11.123304 32 H 4.767362 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780929 6.088336 4.661777 3.880025 34 H 2.642349 4.406193 5.187509 5.937274 4.126707 35 H 6.316050 4.846362 5.701782 4.825975 6.494117 36 H 5.972494 5.788607 4.296802 6.344106 6.424785 37 H 6.863833 4.692759 5.909633 5.329518 7.510077 38 H 3.744432 5.590379 5.040449 5.599348 3.221510 39 H 4.668136 7.182936 3.363000 7.318860 4.213470 40 H 4.589898 8.502859 2.156405 9.959571 5.817650 41 H 5.635232 9.353977 2.137014 9.740745 5.274194 42 H 1.077115 6.822269 4.895853 8.238244 3.143541 43 H 7.510262 1.076282 9.768353 2.937915 8.440977 44 H 3.128000 8.504372 5.727431 8.732380 1.077059 45 H 9.000810 2.719396 11.276775 2.156605 9.518238 46 H 7.564344 4.027192 8.791864 2.139453 7.352755 47 H 10.826399 5.055564 13.115518 3.397027 10.980856 48 H 9.685448 5.882179 11.069331 3.398071 9.184517 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702857 5.015415 6.812550 6.246631 7.051471 34 H 6.926128 6.455685 8.163732 7.767685 8.539652 35 H 6.178020 4.575545 7.103500 5.757200 6.927190 36 H 7.653864 6.268813 8.694712 7.498288 8.630454 37 H 6.516985 5.459088 7.590378 6.699683 7.673574 38 H 6.893177 5.304336 7.759157 6.382676 7.540147 39 H 8.694833 6.926194 9.576348 7.996838 9.269790 40 H 11.122589 10.212813 12.353143 11.537400 12.547649 41 H 11.112824 9.388593 12.037279 10.458535 11.743523 42 H 9.189155 8.637031 10.351273 9.863084 10.662400 43 H 2.908372 4.307734 4.241359 5.305490 5.281464 44 H 9.824058 8.501850 10.603490 9.386212 10.405835 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369714 3.318823 0.000000 34 H 9.909626 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899631 2.502526 4.719789 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821676 1.768294 38 H 8.712970 4.021778 2.544818 3.482210 3.454301 39 H 10.416270 4.278370 4.487962 4.651816 3.448693 40 H 13.900902 4.516143 6.118426 4.701626 6.456241 41 H 12.881476 5.765937 6.551651 6.204200 5.486979 42 H 11.963615 4.685914 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596229 5.166092 5.904495 44 H 11.431829 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834547 5.859223 6.894239 6.664300 46 H 4.584629 5.546049 4.577455 5.998490 3.685797 47 H 2.667699 8.937586 7.673793 8.976719 8.130973 48 H 2.667345 8.015182 6.766014 8.330077 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061474 4.608890 2.381231 0.000000 40 H 4.977977 6.181914 5.966544 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337571 4.233708 43 H 6.830311 5.665794 6.565461 8.234398 9.341080 44 H 7.102100 8.264603 3.738404 4.569298 6.585286 45 H 7.989370 6.769385 7.382099 9.192573 11.158784 46 H 5.410893 4.803506 4.448917 5.924399 9.460403 47 H 9.689950 8.521303 8.766958 10.624891 13.251725 48 H 7.718229 7.075979 6.507990 7.980971 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468516 4.156261 9.291883 0.000000 45 H 11.550458 9.158630 2.244490 10.208185 0.000000 46 H 8.378185 8.119691 4.776438 7.795939 4.282052 47 H 13.082087 11.137567 4.688978 11.499937 2.448326 48 H 10.401965 10.321719 6.323695 9.439341 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200138855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801975588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3305 2803. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000718 -0.000003329 -0.000002127 2 9 0.000000386 -0.000003339 -0.000000868 3 9 0.000000085 -0.000000002 -0.000000522 4 8 -0.000000254 0.000001420 0.000000645 5 7 -0.000000432 -0.000001675 0.000002838 6 7 0.000000295 0.000000141 -0.000001437 7 7 -0.000001025 -0.000000382 0.000004122 8 7 -0.000001298 -0.000002202 0.000004952 9 7 -0.000000388 0.000004824 0.000000358 10 6 -0.000000035 -0.000000283 0.000000044 11 6 0.000000422 -0.000000549 -0.000001832 12 6 -0.000000257 -0.000001709 0.000001353 13 6 -0.000000040 -0.000000246 -0.000000223 14 6 0.000000609 0.000000981 -0.000003127 15 6 0.000000317 -0.000001037 -0.000001640 16 6 0.000000298 -0.000001730 -0.000000563 17 6 -0.000000049 0.000001393 0.000000289 18 6 0.000000393 -0.000000730 -0.000001216 19 6 0.000000332 -0.000001716 -0.000000616 20 6 -0.000000095 0.000001505 0.000000013 21 6 -0.000000297 -0.000003001 0.000003705 22 6 0.000000524 -0.000002404 -0.000001634 23 6 0.000000062 -0.000000059 -0.000000462 24 6 0.000000218 0.000000483 -0.000000939 25 6 -0.000000798 -0.000000419 0.000005218 26 6 0.000000300 -0.000000159 -0.000001046 27 6 -0.000000026 0.000002338 -0.000000653 28 6 0.000000053 0.000000926 -0.000000707 29 6 -0.000000105 0.000003451 -0.000000211 30 6 -0.000000095 0.000002749 -0.000000286 31 6 -0.000000383 0.000003891 0.000000136 32 1 0.000000666 -0.000001817 -0.000002385 33 1 -0.000000278 -0.000001645 0.000001657 34 1 0.000000063 -0.000003168 0.000000749 35 1 0.000000416 0.000002197 -0.000002587 36 1 0.000000616 0.000001338 -0.000003179 37 1 0.000000912 0.000000719 -0.000004423 38 1 -0.000000494 0.000001411 0.000001888 39 1 -0.000000297 0.000002599 0.000000483 40 1 0.000000393 -0.000002934 -0.000001011 41 1 -0.000000249 0.000002762 0.000000228 42 1 -0.000000417 -0.000004189 0.000003131 43 1 0.000000572 -0.000003386 -0.000001720 44 1 -0.000001412 0.000000467 0.000006187 45 1 0.000000402 -0.000001588 -0.000001356 46 1 -0.000000089 0.000002858 -0.000000562 47 1 0.000000111 0.000000382 -0.000000731 48 1 -0.000000347 0.000004863 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 1.36D-12 DEPred=-8.04D-12 R=-1.70D-01 Trust test=-1.70D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.88766162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.364399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564553 2.599846 2 9 0 -3.557523 -0.954957 1.730060 3 9 0 -6.923278 -0.957163 -1.512507 4 8 0 -0.782780 0.322833 -1.210378 5 7 0 -2.190306 1.985953 0.815403 6 7 0 1.565141 -1.041407 0.233797 7 7 0 -1.982451 2.729212 -0.292482 8 7 0 -3.806086 3.454696 0.810817 9 7 0 8.666795 0.761361 -1.745558 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272761 12 6 0 -1.380799 0.813995 1.059565 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774474 -2.470798 -0.935625 15 6 0 0.493389 -1.361060 0.887099 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407207 -0.213517 -1.795957 18 6 0 2.658290 -0.932642 1.062054 19 6 0 -5.260553 -0.968897 0.133983 20 6 0 -4.733961 -0.399606 -2.159411 21 6 0 -3.286103 2.421698 1.449387 22 6 0 2.398955 -1.179842 2.382900 23 6 0 -5.637167 -0.774501 -1.182766 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976469 3.597022 -0.247329 26 6 0 5.120969 -0.529071 1.253710 27 6 0 4.036765 -0.265019 -0.881345 28 6 0 6.332995 -0.185572 0.687562 29 6 0 5.244097 0.079103 -1.459181 30 6 0 6.400920 0.121011 -0.675745 31 6 0 7.650905 0.474448 -1.265733 32 1 0 -1.516426 -1.984723 1.025790 33 1 0 -0.338445 1.115718 1.144992 34 1 0 -1.705063 0.377090 1.998842 35 1 0 -0.101382 -2.047767 -1.676936 36 1 0 -1.756112 -2.607128 -1.386222 37 1 0 -0.393855 -3.444487 -0.632668 38 1 0 -1.026624 1.258993 -1.300817 39 1 0 -2.679432 0.074224 -2.539687 40 1 0 -5.971773 -1.258449 0.891822 41 1 0 -5.066948 -0.258628 -3.176645 42 1 0 -3.653568 1.968088 2.354586 43 1 0 3.073661 -1.158541 3.221172 44 1 0 -3.098452 4.356335 -1.001399 45 1 0 5.086140 -0.769574 2.306660 46 1 0 3.136929 -0.299024 -1.476875 47 1 0 7.227896 -0.155360 1.291810 48 1 0 5.297861 0.316067 -2.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518755 4.240062 6.279761 0.000000 5 N 4.941251 3.369693 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858658 7 N 5.852341 4.488277 6.284075 2.841197 1.350203 8 N 7.008621 4.511300 5.880410 4.799393 2.183568 9 N 9.328522 12.824181 15.686236 9.474871 11.222067 10 C 3.786709 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543436 2.883901 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411427 2.822564 14 C 3.954062 4.141137 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606262 3.605012 2.741932 3.624599 18 C 2.533484 6.251645 9.921463 4.310583 5.664620 19 C 6.520859 2.334088 2.340026 4.850395 4.315309 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785909 3.399154 5.780879 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029225 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625946 11.066700 5.110271 6.665804 25 C 6.972071 4.996819 6.157806 4.057099 2.083985 26 C 4.692452 8.701984 12.365238 6.453814 7.744173 27 C 4.963107 8.060314 10.999999 4.866400 6.835367 28 C 6.063484 9.975024 13.459734 7.382066 8.796507 29 C 6.277297 9.418548 12.211540 6.036932 8.005008 30 C 6.748448 10.301271 13.393912 7.206393 8.916877 31 C 8.171240 11.689604 14.646407 8.435229 10.171786 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524652 2.072518 34 H 3.184653 2.297433 6.429585 3.339557 2.055341 35 H 4.386741 4.974613 6.910480 2.510324 5.181337 36 H 4.820731 3.960552 5.425674 3.092404 5.111953 37 H 3.909477 4.667873 7.042320 3.831150 5.900324 38 H 5.131475 4.526947 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938880 2.573587 2.603255 5.817675 4.983118 41 H 8.298858 5.180637 2.589067 4.749568 5.408295 42 H 5.648142 2.990560 5.848291 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058484 6.586723 44 H 7.925312 5.990111 6.566870 4.655657 3.121571 45 H 4.421453 8.664857 12.603466 6.928718 7.922339 46 H 4.892312 7.451870 10.081775 3.977668 6.233386 47 H 6.760437 10.823894 14.448626 8.405982 9.670301 48 H 7.097880 9.900869 12.327857 6.218367 8.362526 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589552 10.926586 13.013910 0.000000 10 C 3.206092 2.955353 4.401924 10.343947 0.000000 11 C 2.479771 4.452519 5.824828 10.010087 1.553492 12 C 3.578124 2.420345 3.594050 10.431952 1.543457 13 C 4.636087 3.281087 4.147199 11.760149 1.526418 14 C 2.980689 5.377075 6.881294 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245447 12.876860 2.557954 17 C 5.434110 3.598614 4.517761 12.113400 2.540567 18 C 1.375796 6.064686 7.816650 6.845031 4.389745 19 C 6.826809 4.960226 4.705503 14.159714 3.846174 20 C 6.768903 4.565713 4.953671 13.457317 3.829719 21 C 6.083201 2.197313 1.321075 12.483436 3.520754 22 C 2.309340 6.452525 7.902716 7.752306 4.739247 23 C 7.345143 5.140579 5.021288 14.397185 4.310287 24 C 2.448478 6.838356 8.750748 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076889 4.057655 26 C 3.734518 7.966536 9.785646 4.820135 6.773415 27 C 2.820505 6.748565 8.843642 4.820528 5.594302 28 C 4.865263 8.865838 10.773472 3.501910 7.877765 29 C 4.201956 7.785065 9.922365 3.501764 6.885874 30 C 5.056010 8.788088 10.840032 2.586259 7.930622 31 C 6.448483 9.941465 12.019009 1.159561 9.250388 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017798 2.715225 4.196073 9.464417 2.150590 34 H 3.977657 3.295388 3.911183 11.033750 2.194109 35 H 2.727812 5.317392 7.084550 9.207433 2.809683 36 H 4.013310 5.451973 6.765728 10.959599 2.750762 37 H 3.219195 6.383879 7.831072 10.051023 3.485416 38 H 3.790003 2.022841 4.123775 9.716367 1.926985 39 H 5.191652 3.547488 4.891096 11.394721 2.708172 40 H 7.568697 5.763567 5.187532 15.010765 4.704404 41 H 7.498564 5.172978 5.592709 13.845724 4.699414 42 H 6.386684 3.221632 2.148601 13.040656 3.915747 43 H 3.348696 7.281803 8.626858 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324716 4.891243 45 H 4.094886 8.304337 9.957594 5.620082 7.044963 46 H 2.438862 6.064738 8.217628 5.637022 4.838453 47 H 5.828487 9.780655 11.619493 3.483735 8.844225 48 H 4.828515 7.984475 10.186904 3.483564 7.229454 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473605 6.137142 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993839 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148079 6.641876 8.275833 6.581774 4.716048 27 C 5.193602 5.855032 7.017628 5.293055 4.109041 28 C 7.334701 7.787178 9.377775 7.640230 5.960082 29 C 6.551964 7.125545 8.283548 6.557385 5.490749 30 C 7.512256 8.002917 9.385555 7.633563 6.287920 31 C 8.883956 9.332416 10.683370 8.931431 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944615 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334654 6.773791 8.533724 6.910382 4.843384 46 H 4.539676 5.299265 6.185962 4.506510 3.701972 47 H 8.272092 8.666211 10.353243 8.623262 6.853545 48 H 7.011936 7.589960 8.540397 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182259 6.836479 4.138222 4.804111 22 C 6.631672 7.218597 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083483 25 C 4.525717 4.135697 7.347302 5.119576 4.766327 26 C 9.090074 9.062551 2.502876 10.450993 10.430044 27 C 8.091669 7.500126 2.474412 9.379044 8.864379 28 C 10.282301 10.051875 3.768529 11.633160 11.429286 29 C 9.407516 8.662800 3.750553 10.676336 10.014046 30 C 10.429317 9.877557 4.258803 11.740252 11.245349 31 C 11.772181 11.092172 5.685481 13.067066 12.447793 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440121 5.704021 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557934 3.782476 4.044918 5.573190 4.940649 36 H 3.381484 2.936558 5.318355 4.156433 3.786629 37 H 4.560221 4.568665 4.300818 5.513715 5.517134 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353146 4.695435 7.065722 4.017383 5.210508 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648677 8.085245 5.858487 5.160897 45 H 9.206332 9.448683 2.733147 10.574229 10.794307 46 H 7.338030 6.552469 2.660212 8.576789 7.901069 47 H 11.206763 11.074434 4.640932 12.568364 12.452173 48 H 9.750062 8.750496 4.615134 10.960462 10.063492 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761451 8.800996 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657135 5.202362 8.122374 0.000000 26 C 8.912026 3.017936 11.033320 1.399095 9.211203 27 C 8.140956 3.764919 9.692027 1.398718 8.031363 28 C 9.995263 4.397660 12.129705 2.417545 10.091984 29 C 9.311919 4.943820 10.918193 2.418290 9.023416 30 C 10.180755 5.202235 12.081992 2.792497 10.010075 31 C 11.435988 6.605466 13.346895 4.219194 11.123340 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661790 3.880025 34 H 2.642349 4.406189 5.187507 5.937284 4.126707 35 H 6.316049 4.846364 5.701783 4.825973 6.494116 36 H 5.972491 5.788610 4.296802 6.344104 6.424782 37 H 6.863832 4.692765 5.909633 5.329514 7.510075 38 H 3.744430 5.590374 5.040450 5.599357 3.221508 39 H 4.668126 7.182935 3.363000 7.318868 4.213460 40 H 4.589900 8.502857 2.156405 9.959575 5.817654 41 H 5.635222 9.353976 2.137014 9.740751 5.274185 42 H 1.077115 6.822265 4.895847 8.238257 3.143541 43 H 7.510255 1.076282 9.768351 2.937915 8.440968 44 H 3.128000 8.504364 5.727429 8.732393 1.077059 45 H 9.000755 2.719393 11.276765 2.156605 9.518176 46 H 7.564436 4.027195 8.791891 2.139454 7.352863 47 H 10.826368 5.055562 13.115513 3.397027 10.980818 48 H 9.685535 5.882181 11.069357 3.398071 9.184623 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492604 8.367419 33 H 5.702837 5.015470 6.812540 6.246684 7.051494 34 H 6.926115 6.455724 8.163726 7.767724 8.539670 35 H 6.178032 4.575524 7.103508 5.757181 6.927186 36 H 7.653875 6.268795 8.694720 7.498271 8.630451 37 H 6.517005 5.459052 7.590391 6.699650 7.673564 38 H 6.893162 5.304383 7.759150 6.382723 7.540167 39 H 8.694831 6.926217 9.576349 7.996863 9.269803 40 H 11.122584 10.212828 12.353141 11.537417 12.547657 41 H 11.112823 9.388612 12.037281 10.458555 11.743535 42 H 9.189137 8.637085 10.351264 9.863139 10.662426 43 H 2.908369 4.307736 4.241357 5.305493 5.281464 44 H 9.824031 8.501920 10.603475 9.386287 10.405867 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369739 3.318823 0.000000 34 H 9.909646 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719788 4.512961 1.770743 37 H 8.970897 2.478216 4.894754 4.821676 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454302 39 H 10.416286 4.278373 4.487961 4.651814 3.448700 40 H 13.900911 4.516142 6.118427 4.701626 6.456240 41 H 12.881489 5.765940 6.551649 6.204198 5.486984 42 H 11.963644 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596220 5.166088 5.904497 44 H 11.431867 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859174 6.894203 6.664323 46 H 4.584629 5.546046 4.577544 5.998552 3.685754 47 H 2.667699 8.937589 7.673767 8.976701 8.130988 48 H 2.667345 8.015179 6.766088 8.330131 5.952867 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337563 4.233709 43 H 6.830314 5.665800 6.565454 8.234396 9.341077 44 H 7.102096 8.264601 3.738402 4.569287 6.585290 45 H 7.989393 6.769428 7.382064 9.192562 11.158773 46 H 5.410860 4.803442 4.448999 5.924436 9.460427 47 H 9.689964 8.521329 8.766938 10.624887 13.251718 48 H 7.718203 7.075928 6.508060 7.981006 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468505 4.156261 9.291874 0.000000 45 H 11.550450 9.158580 2.244482 10.208121 0.000000 46 H 8.378213 8.119775 4.776443 7.796052 4.282053 47 H 13.082084 11.137539 4.688973 11.499898 2.448325 48 H 10.401994 10.321799 6.323699 9.439455 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195388503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797225232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000609 -0.000003137 -0.000001930 2 9 0.000000416 -0.000003349 -0.000000782 3 9 0.000000113 0.000000003 -0.000000540 4 8 -0.000000220 0.000001367 0.000000630 5 7 -0.000000611 -0.000001715 0.000002975 6 7 0.000000259 0.000000139 -0.000001390 7 7 -0.000000705 -0.000000020 0.000003983 8 7 -0.000000659 -0.000001984 0.000005257 9 7 -0.000000397 0.000004852 0.000000376 10 6 0.000000027 -0.000000295 0.000000023 11 6 0.000000469 -0.000000678 -0.000001852 12 6 -0.000000108 -0.000001865 0.000001335 13 6 0.000000098 -0.000000209 -0.000000047 14 6 0.000000595 0.000001047 -0.000003047 15 6 0.000000541 -0.000001103 -0.000001805 16 6 0.000000237 -0.000001723 -0.000000583 17 6 -0.000000178 0.000001403 0.000000069 18 6 0.000000340 -0.000000541 -0.000001415 19 6 0.000000184 -0.000001712 -0.000000749 20 6 -0.000000094 0.000001502 0.000000013 21 6 -0.000000798 -0.000002964 0.000003582 22 6 0.000000512 -0.000002613 -0.000001692 23 6 0.000000128 -0.000000071 -0.000000314 24 6 0.000000119 0.000000519 -0.000001053 25 6 -0.000001350 -0.000000783 0.000005010 26 6 0.000000211 -0.000000215 -0.000001021 27 6 -0.000000021 0.000002341 -0.000000519 28 6 0.000000138 0.000000922 -0.000000719 29 6 -0.000000212 0.000003466 -0.000000233 30 6 -0.000000128 0.000002753 -0.000000254 31 6 -0.000000275 0.000003876 0.000000066 32 1 0.000000624 -0.000001803 -0.000002381 33 1 -0.000000239 -0.000001628 0.000001643 34 1 0.000000029 -0.000003161 0.000000816 35 1 0.000000420 0.000002203 -0.000002598 36 1 0.000000596 0.000001325 -0.000003195 37 1 0.000000919 0.000000723 -0.000004428 38 1 -0.000000508 0.000001428 0.000001907 39 1 -0.000000269 0.000002603 0.000000457 40 1 0.000000437 -0.000002921 -0.000001010 41 1 -0.000000232 0.000002755 0.000000248 42 1 -0.000000390 -0.000004222 0.000003058 43 1 0.000000623 -0.000003430 -0.000001655 44 1 -0.000001365 0.000000413 0.000006248 45 1 0.000000393 -0.000001619 -0.000001327 46 1 -0.000000064 0.000002878 -0.000000540 47 1 0.000000132 0.000000362 -0.000000717 48 1 -0.000000347 0.000004881 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006248 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000032 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= 1.86D-11 DEPred=-1.36D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.58255937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 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0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.621411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564558 2.599851 2 9 0 -3.557524 -0.954944 1.730064 3 9 0 -6.923278 -0.957163 -1.512505 4 8 0 -0.782777 0.322822 -1.210381 5 7 0 -2.190301 1.985954 0.815392 6 7 0 1.565138 -1.041409 0.233801 7 7 0 -1.982443 2.729208 -0.292496 8 7 0 -3.806072 3.454706 0.810805 9 7 0 8.666784 0.761384 -1.745557 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272767 12 6 0 -1.380795 0.813996 1.059559 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774477 -2.470808 -0.935615 15 6 0 0.493388 -1.361064 0.887105 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407205 -0.213528 -1.795959 18 6 0 2.658289 -0.932645 1.062057 19 6 0 -5.260554 -0.968891 0.133986 20 6 0 -4.733960 -0.399616 -2.159412 21 6 0 -3.286094 2.421707 1.449378 22 6 0 2.398955 -1.179849 2.382903 23 6 0 -5.637166 -0.774502 -1.182764 24 6 0 3.955667 -0.572923 0.480653 25 6 0 -2.976459 3.597021 -0.247345 26 6 0 5.120973 -0.529106 1.253703 27 6 0 4.036753 -0.264979 -0.881334 28 6 0 6.332997 -0.185601 0.687554 29 6 0 5.244082 0.079148 -1.459170 30 6 0 6.400913 0.121022 -0.675744 31 6 0 7.650896 0.474465 -1.265732 32 1 0 -1.516429 -1.984722 1.025797 33 1 0 -0.338441 1.115717 1.144985 34 1 0 -1.705060 0.377096 1.998839 35 1 0 -0.101385 -2.047781 -1.676928 36 1 0 -1.756115 -2.607139 -1.386211 37 1 0 -0.393858 -3.444496 -0.632653 38 1 0 -1.026620 1.258982 -1.300825 39 1 0 -2.679429 0.074206 -2.539690 40 1 0 -5.971774 -1.258435 0.891827 41 1 0 -5.066945 -0.258644 -3.176647 42 1 0 -3.653559 1.968102 2.354579 43 1 0 3.073662 -1.158548 3.221174 44 1 0 -3.098440 4.356331 -1.001418 45 1 0 5.086151 -0.769642 2.306646 46 1 0 3.136911 -0.298959 -1.476857 47 1 0 7.227904 -0.155417 1.291796 48 1 0 5.297840 0.316144 -2.511841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433277 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941257 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666597 3.075629 4.858652 7 N 5.852347 4.488274 6.284075 2.841198 1.350203 8 N 7.008626 4.511300 5.880420 4.799396 2.183568 9 N 9.328522 12.824174 15.686228 9.474860 11.222046 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358591 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290670 16 C 5.210130 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251644 9.921461 4.310581 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785914 3.399151 5.780884 4.212627 1.338873 22 C 1.710330 5.996368 10.105831 5.029227 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066697 5.110265 6.665795 25 C 6.972077 4.996816 6.157808 4.057099 2.083985 26 C 4.692452 8.701987 12.365239 6.453818 7.744183 27 C 4.963106 8.060303 10.999990 4.866380 6.835333 28 C 6.063484 9.975025 13.459733 7.382066 8.796511 29 C 6.277296 9.418537 12.211529 6.036912 8.004973 30 C 6.748448 10.301266 13.393906 7.206383 8.916861 31 C 8.171240 11.689598 14.646399 8.435219 10.171767 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510323 5.181337 36 H 4.820729 3.960554 5.425675 3.092406 5.111954 37 H 3.909472 4.667877 7.042321 3.831150 5.900324 38 H 5.131480 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938882 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408298 42 H 5.648146 2.990559 5.848297 4.863874 2.123803 43 H 2.442527 6.799816 11.062870 6.058487 6.586728 44 H 7.925318 5.990108 6.566873 4.655659 3.121571 45 H 4.421454 8.664866 12.603471 6.928729 7.922367 46 H 4.892310 7.451853 10.081761 3.977635 6.233331 47 H 6.760438 10.823898 14.448628 8.405987 9.670316 48 H 7.097879 9.900853 12.327843 6.218340 8.362475 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926562 13.013881 0.000000 10 C 3.206088 2.955353 4.401927 10.343938 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578118 2.420345 3.594050 10.431936 1.543457 13 C 4.636084 3.281087 4.147205 11.760140 1.526418 14 C 2.980691 5.377076 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245450 12.876852 2.557954 17 C 5.434106 3.598616 4.517771 12.113390 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389744 19 C 6.826807 4.960225 4.705508 14.159706 3.846174 20 C 6.768900 4.565715 4.953682 13.457308 3.829718 21 C 6.083195 2.197313 1.321075 12.483412 3.520755 22 C 2.309340 6.452530 7.902718 7.752306 4.739248 23 C 7.345141 5.140580 5.021297 14.397176 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505756 25 C 6.509427 1.320305 1.352107 12.076862 4.057655 26 C 3.734517 7.966547 9.785655 4.820135 6.773418 27 C 2.820505 6.748526 8.843602 4.820528 5.594286 28 C 4.865262 8.865842 10.773474 3.501910 7.877765 29 C 4.201955 7.785025 9.922322 3.501764 6.885858 30 C 5.056009 8.788070 10.840010 2.586259 7.930614 31 C 6.448482 9.941443 12.018983 1.159561 9.250380 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017791 2.715225 4.196071 9.464399 2.150590 34 H 3.977652 3.295389 3.911183 11.033736 2.194109 35 H 2.727815 5.317392 7.084553 9.207438 2.809682 36 H 4.013312 5.451975 6.765735 10.959604 2.750763 37 H 3.219198 6.383880 7.831076 10.051031 3.485416 38 H 3.789998 2.022842 4.123777 9.716351 1.926985 39 H 5.191648 3.547493 4.891107 11.394710 2.708173 40 H 7.568696 5.763565 5.187536 15.010758 4.704404 41 H 7.498561 5.172981 5.592722 13.845714 4.699414 42 H 6.386678 3.221632 2.148601 13.040634 3.915748 43 H 3.348696 7.281808 8.626861 7.722536 5.747007 44 H 7.239498 2.096557 2.144253 12.324686 4.891243 45 H 4.094884 8.304368 9.957625 5.620082 7.044973 46 H 2.438863 6.064676 8.217567 5.637023 4.838427 47 H 5.828486 9.780671 11.619508 3.483735 8.844230 48 H 4.828515 7.984416 10.186842 3.483564 7.229432 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994423 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544052 6.993835 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641883 8.275835 6.581767 4.716047 27 C 5.193602 5.855005 7.017615 5.293067 4.109040 28 C 7.334699 7.787180 9.377775 7.640225 5.960082 29 C 6.551963 7.125518 8.283534 6.557396 5.490748 30 C 7.512255 8.002904 9.385548 7.633567 6.287919 31 C 8.883955 9.332401 10.683362 8.931435 7.696350 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334651 6.773812 8.533732 6.910368 4.843382 46 H 4.539676 5.299221 6.185942 4.506532 3.701972 47 H 8.272090 8.666221 10.353246 8.623253 6.853544 48 H 7.011935 7.589922 8.540378 6.864738 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182265 6.836475 4.138224 4.804117 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715181 1.466500 9.231235 9.083479 25 C 4.525716 4.135701 7.347298 5.119575 4.766331 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091657 7.500113 2.474411 9.379034 8.864367 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407504 8.662786 3.750552 10.676325 10.014034 30 C 10.429310 9.877549 4.258803 11.740246 11.245342 31 C 11.772173 11.092163 5.685481 13.067059 12.447784 32 H 2.762476 3.830727 4.305397 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948163 4.200788 4.650999 4.234489 5.202746 35 H 4.557934 3.782473 4.044919 5.573189 4.940646 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353148 4.695441 7.065718 4.017387 5.210515 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393261 4.648682 8.085242 5.858487 5.160902 45 H 9.206340 9.448690 2.733146 10.574236 10.794312 46 H 7.338013 6.552449 2.660211 8.576774 7.901052 47 H 11.206767 11.074437 4.640932 12.568367 12.452174 48 H 9.750046 8.750477 4.615133 10.960447 10.063474 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896160 2.531850 9.738072 0.000000 25 C 2.087128 7.657139 5.202363 8.122364 0.000000 26 C 8.912035 3.017937 11.033321 1.399094 9.211215 27 C 8.140921 3.764918 9.692017 1.398718 8.031322 28 C 9.995266 4.397661 12.129704 2.417545 10.091989 29 C 9.311882 4.943819 10.918182 2.418290 9.023372 30 C 10.180737 5.202235 12.081986 2.792497 10.010055 31 C 11.435967 6.605465 13.346888 4.219194 11.123316 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661781 3.880025 34 H 2.642349 4.406192 5.187508 5.937277 4.126707 35 H 6.316050 4.846363 5.701782 4.825975 6.494116 36 H 5.972494 5.788608 4.296802 6.344105 6.424784 37 H 6.863834 4.692761 5.909634 5.329517 7.510076 38 H 3.744432 5.590377 5.040450 5.599350 3.221509 39 H 4.668133 7.182936 3.363000 7.318863 4.213466 40 H 4.589900 8.502858 2.156405 9.959573 5.817652 41 H 5.635230 9.353977 2.137014 9.740747 5.274191 42 H 1.077115 6.822267 4.895853 8.238248 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440973 44 H 3.128000 8.504368 5.727431 8.732383 1.077059 45 H 9.000784 2.719395 11.276770 2.156605 9.518209 46 H 7.564381 4.027193 8.791875 2.139453 7.352799 47 H 10.826382 5.055563 13.115515 3.397027 10.980837 48 H 9.685483 5.882180 11.069341 3.398071 9.184559 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702847 5.015437 6.812544 6.246652 7.051479 34 H 6.926122 6.455701 8.163728 7.767701 8.539658 35 H 6.178026 4.575537 7.103504 5.757193 6.927189 36 H 7.653869 6.268806 8.694716 7.498282 8.630454 37 H 6.516994 5.459073 7.590384 6.699669 7.673571 38 H 6.893169 5.304354 7.759152 6.382694 7.540154 39 H 8.694832 6.926203 9.576348 7.996848 9.269795 40 H 11.122586 10.212819 12.353141 11.537407 12.547652 41 H 11.112823 9.388600 12.037279 10.458543 11.743527 42 H 9.189145 8.637053 10.351266 9.863105 10.662409 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824043 8.501877 10.603480 9.386241 10.405845 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369723 3.318823 0.000000 34 H 9.909633 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970904 2.478217 4.894753 4.821676 1.768294 38 H 8.712978 4.021778 2.544818 3.482210 3.454301 39 H 10.416276 4.278371 4.487962 4.651815 3.448695 40 H 13.900905 4.516143 6.118426 4.701626 6.456241 41 H 12.881481 5.765939 6.551650 6.204199 5.486980 42 H 11.963624 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596225 5.166091 5.904496 44 H 11.431841 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834549 5.859201 6.894223 6.664311 46 H 4.584629 5.546048 4.577491 5.998516 3.685780 47 H 2.667699 8.937587 7.673780 8.976710 8.130980 48 H 2.667345 8.015181 6.766044 8.330099 5.952886 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608892 2.381231 0.000000 40 H 4.977976 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337569 4.233711 43 H 6.830312 5.665795 6.565458 8.234397 9.341079 44 H 7.102100 8.264602 3.738403 4.569294 6.585288 45 H 7.989380 6.769403 7.382082 9.192567 11.158779 46 H 5.410880 4.803479 4.448950 5.924414 9.460413 47 H 9.689956 8.521314 8.766947 10.624888 13.251722 48 H 7.718219 7.075958 6.508018 7.980985 11.877224 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468513 4.156261 9.291879 0.000000 45 H 11.550454 9.158606 2.244486 10.208155 0.000000 46 H 8.378196 8.119726 4.776441 7.795984 4.282053 47 H 13.082085 11.137552 4.688976 11.499917 2.448326 48 H 10.401977 10.321751 6.323697 9.439386 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198362498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800199247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000726 -0.000003371 -0.000002099 2 9 0.000000388 -0.000003343 -0.000000867 3 9 0.000000109 0.000000000 -0.000000519 4 8 -0.000000248 0.000001387 0.000000628 5 7 -0.000000504 -0.000001691 0.000003016 6 7 0.000000270 0.000000114 -0.000001440 7 7 -0.000001062 -0.000000479 0.000003827 8 7 -0.000001348 -0.000002530 0.000004827 9 7 -0.000000339 0.000004840 0.000000337 10 6 0.000000005 -0.000000284 0.000000024 11 6 0.000000435 -0.000000596 -0.000001839 12 6 -0.000000215 -0.000001776 0.000001344 13 6 -0.000000004 -0.000000224 -0.000000179 14 6 0.000000608 0.000000998 -0.000003118 15 6 0.000000374 -0.000000971 -0.000001660 16 6 0.000000253 -0.000001739 -0.000000520 17 6 -0.000000084 0.000001399 0.000000219 18 6 0.000000335 -0.000000762 -0.000001269 19 6 0.000000327 -0.000001714 -0.000000642 20 6 -0.000000104 0.000001504 0.000000018 21 6 -0.000000348 -0.000002794 0.000003769 22 6 0.000000506 -0.000002362 -0.000001586 23 6 0.000000061 -0.000000063 -0.000000446 24 6 0.000000233 0.000000487 -0.000000935 25 6 -0.000000707 -0.000000114 0.000005462 26 6 0.000000339 -0.000000150 -0.000001007 27 6 -0.000000004 0.000002344 -0.000000700 28 6 0.000000067 0.000000968 -0.000000848 29 6 0.000000026 0.000003455 -0.000000146 30 6 -0.000000004 0.000002781 -0.000000345 31 6 -0.000000638 0.000003811 0.000000255 32 1 0.000000650 -0.000001821 -0.000002383 33 1 -0.000000256 -0.000001631 0.000001652 34 1 0.000000055 -0.000003163 0.000000765 35 1 0.000000413 0.000002197 -0.000002582 36 1 0.000000609 0.000001337 -0.000003181 37 1 0.000000910 0.000000726 -0.000004422 38 1 -0.000000510 0.000001434 0.000001896 39 1 -0.000000284 0.000002607 0.000000476 40 1 0.000000401 -0.000002934 -0.000001015 41 1 -0.000000242 0.000002764 0.000000234 42 1 -0.000000380 -0.000004180 0.000003067 43 1 0.000000579 -0.000003390 -0.000001711 44 1 -0.000001405 0.000000442 0.000006181 45 1 0.000000388 -0.000001576 -0.000001352 46 1 -0.000000106 0.000002842 -0.000000560 47 1 0.000000090 0.000000386 -0.000000716 48 1 -0.000000365 0.000004840 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000058 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= 2.27D-11 DEPred=-6.62D-12 R=-3.43D+00 Trust test=-3.43D+00 RLast= 6.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.75004612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 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 0.000430 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-4.117888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564546 2.599836 2 9 0 -3.557521 -0.954980 1.730053 3 9 0 -6.923279 -0.957160 -1.512511 4 8 0 -0.782784 0.322852 -1.210373 5 7 0 -2.190317 1.985949 0.815421 6 7 0 1.565145 -1.041405 0.233787 7 7 0 -1.982463 2.729219 -0.292457 8 7 0 -3.806104 3.454683 0.810845 9 7 0 8.666814 0.761323 -1.745556 10 6 0 -1.503949 -0.181635 -0.113380 11 6 0 -0.863042 -1.543061 0.272749 12 6 0 -1.380805 0.813992 1.059574 13 6 0 -2.968590 -0.394116 -0.487055 14 6 0 -0.774469 -2.470782 -0.935645 15 6 0 0.493392 -1.361055 0.887088 16 6 0 -3.929600 -0.772999 0.443068 17 6 0 -3.407211 -0.213498 -1.795956 18 6 0 2.658292 -0.932637 1.062047 19 6 0 -5.260552 -0.968908 0.133977 20 6 0 -4.733965 -0.399588 -2.159411 21 6 0 -3.286117 2.421683 1.449408 22 6 0 2.398953 -1.179833 2.382892 23 6 0 -5.637168 -0.774498 -1.182769 24 6 0 3.955675 -0.572924 0.480645 25 6 0 -2.976485 3.597024 -0.247297 26 6 0 5.120959 -0.529000 1.253723 27 6 0 4.036789 -0.265097 -0.881367 28 6 0 6.332988 -0.185511 0.687577 29 6 0 5.244124 0.079014 -1.459201 30 6 0 6.400932 0.120991 -0.675747 31 6 0 7.650921 0.474418 -1.265733 32 1 0 -1.516421 -1.984727 1.025774 33 1 0 -0.338452 1.115718 1.145004 34 1 0 -1.705068 0.377078 1.998847 35 1 0 -0.101378 -2.047742 -1.676953 36 1 0 -1.756107 -2.607109 -1.386244 37 1 0 -0.393847 -3.444472 -0.632697 38 1 0 -1.026631 1.259012 -1.300804 39 1 0 -2.679438 0.074255 -2.539683 40 1 0 -5.971770 -1.258471 0.891814 41 1 0 -5.066953 -0.258598 -3.176642 42 1 0 -3.653581 1.968064 2.354602 43 1 0 3.073658 -1.158534 3.221165 44 1 0 -3.098470 4.356343 -1.001360 45 1 0 5.086116 -0.769435 2.306689 46 1 0 3.136965 -0.299155 -1.476911 47 1 0 7.227877 -0.155244 1.291840 48 1 0 5.297903 0.315916 -2.511892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518748 4.240062 6.279761 0.000000 5 N 4.941238 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666602 3.075640 4.858669 7 N 5.852328 4.488282 6.284074 2.841197 1.350203 8 N 7.008608 4.511304 5.880402 4.799391 2.183568 9 N 9.328522 12.824193 15.686251 9.474892 11.222103 10 C 3.786702 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543424 2.883903 6.361731 2.398230 1.445130 13 C 4.970080 2.361563 4.124093 2.411427 2.822563 14 C 3.954067 4.141133 6.358591 2.807121 4.993326 15 C 1.743285 4.157569 7.805652 2.977165 4.290672 16 C 5.210121 1.351995 3.580547 3.719840 3.282613 17 C 6.196995 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251645 9.921464 4.310586 5.664625 19 C 6.520854 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583727 21 C 5.785896 3.399158 5.780873 4.212625 1.338873 22 C 1.710329 5.996361 10.105828 5.029222 5.791420 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066705 5.110279 6.665818 25 C 6.972057 4.996825 6.157804 4.057098 2.083985 26 C 4.692450 8.701975 12.365235 6.453806 7.744148 27 C 4.963109 8.060335 11.000017 4.866437 6.835433 28 C 6.063482 9.975020 13.459734 7.382063 8.796494 29 C 6.277299 9.418569 12.211560 6.036969 8.005075 30 C 6.748449 10.301281 13.393923 7.206410 8.916906 31 C 8.171240 11.689615 14.646420 8.435249 10.171819 32 H 2.788484 2.392170 6.060767 3.295982 4.032946 33 H 3.236937 3.872012 7.397240 2.524652 2.072517 34 H 3.184641 2.297435 6.429584 3.339557 2.055341 35 H 4.386745 4.974610 6.910480 2.510324 5.181338 36 H 4.820735 3.960547 5.425674 3.092403 5.111952 37 H 3.909487 4.667868 7.042320 3.831150 5.900324 38 H 5.131466 4.526949 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892369 40 H 6.938875 2.573587 2.603255 5.817676 4.983120 41 H 8.298855 5.180637 2.589067 4.749568 5.408290 42 H 5.648130 2.990564 5.848284 4.863872 2.123803 43 H 2.442526 6.799808 11.062866 6.058480 6.586715 44 H 7.925299 5.990117 6.566868 4.655657 3.121571 45 H 4.421451 8.664837 12.603455 6.928694 7.922278 46 H 4.892316 7.451904 10.081803 3.977734 6.233492 47 H 6.760435 10.823882 14.448621 8.405970 9.670266 48 H 7.097883 9.900899 12.327886 6.218420 8.362623 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589554 10.926628 13.013956 0.000000 10 C 3.206098 2.955353 4.401923 10.343964 0.000000 11 C 2.479772 4.452520 5.824827 10.010089 1.553492 12 C 3.578134 2.420345 3.594049 10.431978 1.543457 13 C 4.636092 3.281087 4.147195 11.760165 1.526418 14 C 2.980685 5.377075 6.881292 10.012007 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505276 4.074048 4.245446 12.876873 2.557954 17 C 5.434115 3.598610 4.517751 12.113418 2.540567 18 C 1.375797 6.064690 7.816656 6.845032 4.389748 19 C 6.826812 4.960228 4.705500 14.159727 3.846174 20 C 6.768907 4.565710 4.953660 13.457334 3.829719 21 C 6.083211 2.197313 1.321075 12.483475 3.520752 22 C 2.309340 6.452518 7.902710 7.752306 4.739243 23 C 7.345147 5.140579 5.021281 14.397200 4.310287 24 C 2.448479 6.838371 8.750764 5.378755 5.505767 25 C 6.509444 1.320305 1.352107 12.076936 4.057655 26 C 3.734521 7.966509 9.785619 4.820134 6.773407 27 C 2.820505 6.748639 8.843717 4.820528 5.594332 28 C 4.865266 8.865824 10.773458 3.501909 7.877762 29 C 4.201956 7.785142 9.922444 3.501763 6.885903 30 C 5.056012 8.788121 10.840067 2.586259 7.930636 31 C 6.448484 9.941503 12.019051 1.159561 9.250404 32 H 3.318606 4.916931 5.905593 10.905014 2.132831 33 H 3.017810 2.715225 4.196073 9.464447 2.150591 34 H 3.977666 3.295388 3.911184 11.033772 2.194108 35 H 2.727809 5.317393 7.084548 9.207429 2.809684 36 H 4.013308 5.451972 6.765724 10.959594 2.750762 37 H 3.219189 6.383880 7.831070 10.051007 3.485415 38 H 3.790012 2.022841 4.123774 9.716396 1.926985 39 H 5.191658 3.547482 4.891085 11.394741 2.708172 40 H 7.568699 5.763570 5.187532 15.010777 4.704404 41 H 7.498569 5.172973 5.592696 13.845742 4.699414 42 H 6.386694 3.221632 2.148601 13.040692 3.915745 43 H 3.348696 7.281794 8.626851 7.722536 5.747001 44 H 7.239515 2.096557 2.144254 12.324768 4.891242 45 H 4.094890 8.304272 9.957525 5.620081 7.044941 46 H 2.438861 6.064860 8.217746 5.637021 4.838503 47 H 5.828490 9.780617 11.619452 3.483735 8.844214 48 H 4.828515 7.984588 10.187020 3.483564 7.229495 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483952 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400571 5.861017 4.259168 2.213809 19 C 4.437004 4.368970 2.443186 4.850222 5.816255 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793226 2.523263 3.432118 5.994420 5.376802 22 C 3.901955 4.473599 6.137139 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497086 24 C 4.919799 5.544071 6.993845 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148081 6.641857 8.275827 6.581788 4.716049 27 C 5.193604 5.855084 7.017654 5.293033 4.109042 28 C 7.334704 7.787169 9.377773 7.640240 5.960084 29 C 6.551966 7.125595 8.283574 6.557365 5.490750 30 C 7.512259 8.002939 9.385568 7.633559 6.287921 31 C 8.883958 9.332440 10.683385 8.931425 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893256 4.193753 3.015019 35 H 2.153178 4.161134 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736589 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641032 6.465977 41 H 5.587577 5.716962 3.413997 5.323649 6.974722 42 H 4.944615 2.859107 3.758207 6.230438 5.516703 43 H 4.933419 5.329689 7.130498 5.814564 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334657 6.773744 8.533707 6.910410 4.843387 46 H 4.539677 5.299349 6.186003 4.506467 3.701973 47 H 8.272095 8.666185 10.353234 8.623280 6.853546 48 H 7.011937 7.590032 8.540434 6.864688 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743565 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081299 2.420960 0.000000 21 C 3.410687 4.182252 6.836484 4.138220 4.804103 22 C 6.631668 7.218595 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887903 7.715192 1.466500 9.231242 9.083490 25 C 4.525720 4.135692 7.347307 5.119578 4.766321 26 C 9.090067 9.062548 2.502877 10.450987 10.430041 27 C 8.091690 7.500151 2.474413 9.379063 8.864401 28 C 10.282298 10.051875 3.768530 11.633158 11.429288 29 C 9.407538 8.662827 3.750554 10.676356 10.014071 30 C 10.429327 9.877572 4.258804 11.740262 11.245363 31 C 11.772193 11.092189 5.685482 13.067078 12.447809 32 H 2.762474 3.830731 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704019 34 H 2.948163 4.200785 4.651007 4.234487 5.202742 35 H 4.557932 3.782479 4.044918 5.573188 4.940652 36 H 3.381481 2.936560 5.318355 4.156430 3.786632 37 H 4.560218 4.568668 4.300817 5.513712 5.517137 38 H 3.949354 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353144 4.695427 7.065728 4.017379 5.210500 43 H 7.544010 8.250228 2.210283 8.889643 9.512391 44 H 5.393265 4.648672 8.085250 5.858489 5.160891 45 H 9.206315 9.448670 2.733147 10.574214 10.794295 46 H 7.338065 6.552508 2.660213 8.576819 7.901103 47 H 11.206754 11.074428 4.640932 12.568355 12.452168 48 H 9.750094 8.750534 4.615134 10.960492 10.063526 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761446 8.800993 0.000000 24 C 7.896185 2.531850 9.738081 0.000000 25 C 2.087128 7.657127 5.202360 8.122389 0.000000 26 C 8.912001 3.017933 11.033316 1.399095 9.211175 27 C 8.141023 3.764921 9.692047 1.398718 8.031441 28 C 9.995251 4.397659 12.129705 2.417546 10.091969 29 C 9.311988 4.943822 10.918215 2.418290 9.023498 30 C 10.180786 5.202235 12.082004 2.792498 10.010111 31 C 11.436024 6.605465 13.346909 4.219194 11.123383 32 H 4.767362 4.221349 4.829376 5.677516 5.908336 33 H 3.238354 3.780914 6.088336 4.661804 3.880025 34 H 2.642349 4.406184 5.187505 5.937294 4.126707 35 H 6.316048 4.846367 5.701784 4.825972 6.494116 36 H 5.972488 5.788612 4.296802 6.344103 6.424780 37 H 6.863830 4.692771 5.909632 5.329509 7.510075 38 H 3.744429 5.590368 5.040451 5.599368 3.221507 39 H 4.668118 7.182934 3.363000 7.318876 4.213451 40 H 4.589900 8.502853 2.156405 9.959579 5.817658 41 H 5.635213 9.353975 2.137014 9.740758 5.274177 42 H 1.077115 6.822260 4.895840 8.238272 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440960 44 H 3.128000 8.504356 5.727427 8.732410 1.077059 45 H 9.000692 2.719388 11.276753 2.156606 9.518106 46 H 7.564542 4.027200 8.791921 2.139454 7.352988 47 H 10.826331 5.055559 13.115508 3.397027 10.980776 48 H 9.685636 5.882183 11.069388 3.398071 9.184746 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798965 6.118207 8.060073 7.492603 8.367419 33 H 5.702814 5.015533 6.812529 6.246743 7.051519 34 H 6.926098 6.455768 8.163718 7.767767 8.539688 35 H 6.178046 4.575501 7.103519 5.757161 6.927183 36 H 7.653888 6.268777 8.694730 7.498254 8.630447 37 H 6.517028 5.459011 7.590406 6.699611 7.673553 38 H 6.893146 5.304437 7.759142 6.382777 7.540191 39 H 8.694828 6.926245 9.576351 7.996893 9.269820 40 H 11.122578 10.212846 12.353139 11.537436 12.547666 41 H 11.112822 9.388634 12.037283 10.458580 11.743549 42 H 9.189114 8.637146 10.351252 9.863203 10.662454 43 H 2.908364 4.307740 4.241353 5.305495 5.281464 44 H 9.824001 8.502002 10.603459 9.386375 10.405905 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369767 3.318823 0.000000 34 H 9.909667 2.561363 1.772647 0.000000 35 H 8.162631 3.051402 4.245837 4.686478 0.000000 36 H 9.899621 2.502526 4.719789 4.512961 1.770743 37 H 8.970882 2.478216 4.894755 4.821677 1.768294 38 H 8.713020 4.021778 2.544818 3.482209 3.454302 39 H 10.416304 4.278376 4.487959 4.651811 3.448705 40 H 13.900922 4.516141 6.118427 4.701626 6.456238 41 H 12.881506 5.765943 6.551648 6.204195 5.486988 42 H 11.963677 4.685914 3.630386 2.540571 6.708076 43 H 6.614387 5.154723 4.596213 5.166081 5.904499 44 H 11.431913 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834557 5.859117 6.894160 6.664350 46 H 4.584628 5.546042 4.577645 5.998622 3.685708 47 H 2.667699 8.937592 7.673737 8.976677 8.131006 48 H 2.667345 8.015176 6.766171 8.330192 5.952835 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061483 4.608900 2.381227 0.000000 40 H 4.977970 6.181905 5.966548 4.938703 0.000000 41 H 4.436523 6.201562 4.705966 2.493339 4.286114 42 H 6.206976 6.988946 4.556931 5.337555 4.233708 43 H 6.830316 5.665806 6.565448 8.234395 9.341073 44 H 7.102094 8.264600 3.738401 4.569278 6.585294 45 H 7.989418 6.769476 7.382023 9.192549 11.158757 46 H 5.410825 4.803369 4.449093 5.924480 9.460455 47 H 9.689981 8.521358 8.766916 10.624882 13.251710 48 H 7.718174 7.075868 6.508140 7.981048 11.877266 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392852 7.468755 0.000000 44 H 5.468497 4.156261 9.291865 0.000000 45 H 11.550440 9.158521 2.244471 10.208048 0.000000 46 H 8.378246 8.119871 4.776449 7.796183 4.282053 47 H 13.082081 11.137505 4.688968 11.499853 2.448324 48 H 10.402028 10.321890 6.323702 9.439589 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190074388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791911114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 825. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000003009 -0.000001901 2 9 0.000000430 -0.000003349 -0.000000731 3 9 0.000000094 0.000000002 -0.000000554 4 8 -0.000000199 0.000001377 0.000000646 5 7 -0.000000567 -0.000001771 0.000002880 6 7 0.000000256 0.000000181 -0.000001363 7 7 -0.000000582 0.000000165 0.000004155 8 7 -0.000000392 -0.000001613 0.000005424 9 7 -0.000000429 0.000004853 0.000000400 10 6 -0.000000011 -0.000000285 0.000000060 11 6 0.000000502 -0.000000727 -0.000001887 12 6 -0.000000064 -0.000001890 0.000001356 13 6 0.000000120 -0.000000218 -0.000000023 14 6 0.000000586 0.000001077 -0.000003021 15 6 0.000000535 -0.000001209 -0.000001842 16 6 0.000000266 -0.000001707 -0.000000661 17 6 -0.000000211 0.000001398 0.000000039 18 6 0.000000403 -0.000000464 -0.000001421 19 6 0.000000102 -0.000001715 -0.000000797 20 6 -0.000000070 0.000001506 0.000000020 21 6 -0.000000954 -0.000003061 0.000003455 22 6 0.000000540 -0.000002709 -0.000001758 23 6 0.000000172 -0.000000073 -0.000000261 24 6 0.000000064 0.000000533 -0.000001073 25 6 -0.000001641 -0.000001148 0.000004795 26 6 0.000000144 -0.000000245 -0.000001019 27 6 -0.000000063 0.000002327 -0.000000415 28 6 0.000000145 0.000000893 -0.000000613 29 6 -0.000000345 0.000003468 -0.000000314 30 6 -0.000000177 0.000002738 -0.000000184 31 6 -0.000000031 0.000003928 -0.000000062 32 1 0.000000609 -0.000001790 -0.000002377 33 1 -0.000000248 -0.000001627 0.000001638 34 1 0.000000028 -0.000003155 0.000000831 35 1 0.000000418 0.000002200 -0.000002603 36 1 0.000000596 0.000001322 -0.000003197 37 1 0.000000925 0.000000720 -0.000004430 38 1 -0.000000494 0.000001432 0.000001892 39 1 -0.000000276 0.000002592 0.000000458 40 1 0.000000448 -0.000002918 -0.000001002 41 1 -0.000000228 0.000002750 0.000000253 42 1 -0.000000414 -0.000004268 0.000003095 43 1 0.000000627 -0.000003451 -0.000001654 44 1 -0.000001355 0.000000420 0.000006266 45 1 0.000000396 -0.000001633 -0.000001334 46 1 -0.000000047 0.000002897 -0.000000537 47 1 0.000000156 0.000000349 -0.000000714 48 1 -0.000000337 0.000004908 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006266 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000071 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= -1.82D-12 DEPred=-4.12D-11 R= 4.42D-02 Trust test= 4.42D-02 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.36946121D-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: 0.51860 0.48140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 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D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00001 -0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.330146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564552 2.599843 2 9 0 -3.557523 -0.954962 1.730059 3 9 0 -6.923279 -0.957161 -1.512508 4 8 0 -0.782781 0.322836 -1.210377 5 7 0 -2.190308 1.985951 0.815407 6 7 0 1.565141 -1.041408 0.233794 7 7 0 -1.982452 2.729213 -0.292476 8 7 0 -3.806085 3.454697 0.810827 9 7 0 8.666798 0.761355 -1.745556 10 6 0 -1.503947 -0.181641 -0.113381 11 6 0 -0.863045 -1.543067 0.272758 12 6 0 -1.380800 0.813993 1.059566 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470795 -0.935631 15 6 0 0.493389 -1.361061 0.887096 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407208 -0.213513 -1.795957 18 6 0 2.658290 -0.932641 1.062052 19 6 0 -5.260554 -0.968899 0.133982 20 6 0 -4.733962 -0.399602 -2.159411 21 6 0 -3.286104 2.421696 1.449394 22 6 0 2.398954 -1.179843 2.382897 23 6 0 -5.637168 -0.774500 -1.182766 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597023 -0.247321 26 6 0 5.120965 -0.529050 1.253714 27 6 0 4.036771 -0.265040 -0.881351 28 6 0 6.332992 -0.185552 0.687566 29 6 0 5.244103 0.079080 -1.459186 30 6 0 6.400922 0.121008 -0.675745 31 6 0 7.650908 0.474443 -1.265732 32 1 0 -1.516425 -1.984725 1.025785 33 1 0 -0.338446 1.115716 1.144994 34 1 0 -1.705064 0.377086 1.998843 35 1 0 -0.101383 -2.047762 -1.676942 36 1 0 -1.756112 -2.607125 -1.386227 37 1 0 -0.393853 -3.444484 -0.632676 38 1 0 -1.026625 1.258996 -1.300815 39 1 0 -2.679433 0.074230 -2.539687 40 1 0 -5.971772 -1.258453 0.891821 41 1 0 -5.066949 -0.258621 -3.176645 42 1 0 -3.653568 1.968084 2.354592 43 1 0 3.073660 -1.158543 3.221169 44 1 0 -3.098453 4.356338 -1.001388 45 1 0 5.086132 -0.769534 2.306668 46 1 0 3.136939 -0.299061 -1.476885 47 1 0 7.227889 -0.155325 1.291819 48 1 0 5.297872 0.316027 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941247 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858660 7 N 5.852337 4.488278 6.284075 2.841197 1.350203 8 N 7.008616 4.511304 5.880415 4.799395 2.183568 9 N 9.328522 12.824183 15.686240 9.474875 11.222073 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251645 9.921463 4.310583 5.664620 19 C 6.520858 2.334089 2.340026 4.850395 4.315309 20 C 7.351500 4.101269 2.349992 4.127278 4.583730 21 C 5.785904 3.399156 5.780880 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029224 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066700 5.110272 6.665805 25 C 6.972066 4.996820 6.157807 4.057099 2.083985 26 C 4.692451 8.701980 12.365237 6.453810 7.744163 27 C 4.963108 8.060319 11.000004 4.866409 6.835383 28 C 6.063483 9.975022 13.459733 7.382064 8.796500 29 C 6.277298 9.418553 12.211545 6.036941 8.005023 30 C 6.748448 10.301273 13.393915 7.206396 8.916882 31 C 8.171240 11.689606 14.646410 8.435233 10.171791 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236947 3.872010 7.397240 2.524652 2.072517 34 H 3.184649 2.297433 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092405 5.111954 37 H 3.909480 4.667874 7.042321 3.831150 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749569 5.408294 42 H 5.648137 2.990563 5.848293 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058483 6.586721 44 H 7.925308 5.990113 6.566872 4.655658 3.121571 45 H 4.421452 8.664850 12.603462 6.928710 7.922319 46 H 4.892314 7.451879 10.081783 3.977685 6.233413 47 H 6.760436 10.823889 14.448624 8.405977 9.670287 48 H 7.097881 9.900876 12.327865 6.218380 8.362550 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926593 13.013915 0.000000 10 C 3.206093 2.955353 4.401926 10.343950 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431956 1.543457 13 C 4.636088 3.281087 4.147202 11.760152 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245451 12.876862 2.557954 17 C 5.434111 3.598614 4.517764 12.113404 2.540567 18 C 1.375796 6.064685 7.816649 6.845031 4.389745 19 C 6.826810 4.960227 4.705508 14.159717 3.846174 20 C 6.768903 4.565713 4.953675 13.457321 3.829719 21 C 6.083202 2.197313 1.321075 12.483441 3.520755 22 C 2.309340 6.452523 7.902713 7.752305 4.739246 23 C 7.345144 5.140580 5.021293 14.397188 4.310287 24 C 2.448478 6.838357 8.750748 5.378755 5.505761 25 C 6.509435 1.320305 1.352107 12.076896 4.057655 26 C 3.734519 7.966525 9.785633 4.820134 6.773412 27 C 2.820505 6.748583 8.843659 4.820528 5.594309 28 C 4.865264 8.865830 10.773462 3.501909 7.877763 29 C 4.201956 7.785083 9.922381 3.501764 6.885881 30 C 5.056011 8.788093 10.840035 2.586259 7.930625 31 C 6.448483 9.941471 12.019014 1.159561 9.250391 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017800 2.715225 4.196072 9.464422 2.150590 34 H 3.977658 3.295388 3.911184 11.033753 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451974 6.765732 10.959600 2.750763 37 H 3.219193 6.383880 7.831075 10.051020 3.485416 38 H 3.790004 2.022842 4.123776 9.716373 1.926985 39 H 5.191652 3.547488 4.891098 11.394725 2.708173 40 H 7.568697 5.763568 5.187537 15.010767 4.704404 41 H 7.498564 5.172978 5.592713 13.845728 4.699414 42 H 6.386686 3.221632 2.148601 13.040661 3.915748 43 H 3.348696 7.281801 8.626855 7.722536 5.747004 44 H 7.239505 2.096557 2.144253 12.324724 4.891243 45 H 4.094887 8.304316 9.957569 5.620081 7.044956 46 H 2.438862 6.064769 8.217658 5.637022 4.838466 47 H 5.828488 9.780640 11.619474 3.483735 8.844221 48 H 4.828515 7.984502 10.186931 3.483564 7.229464 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993839 5.289805 3.574039 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148079 6.641868 8.275830 6.581778 4.716048 27 C 5.193603 5.855045 7.017634 5.293050 4.109041 28 C 7.334702 7.787173 9.377773 7.640234 5.960083 29 C 6.551965 7.125556 8.283554 6.557381 5.490749 30 C 7.512257 8.002920 9.385557 7.633563 6.287920 31 C 8.883957 9.332420 10.683373 8.931431 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736588 39 H 3.718167 3.897220 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974720 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773775 8.533718 6.910390 4.843385 46 H 4.539677 5.299286 6.185973 4.506499 3.701973 47 H 8.272092 8.666201 10.353239 8.623268 6.853545 48 H 7.011936 7.589978 8.540406 6.864713 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138224 4.804112 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715186 1.466500 9.231239 9.083484 25 C 4.525718 4.135697 7.347301 5.119577 4.766327 26 C 9.090071 9.062549 2.502876 10.450990 10.430042 27 C 8.091674 7.500132 2.474412 9.379049 8.864384 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407521 8.662806 3.750553 10.676341 10.014052 30 C 10.429319 9.877560 4.258804 11.740254 11.245352 31 C 11.772183 11.092176 5.685481 13.067068 12.447796 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695436 7.065722 4.017385 5.210510 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648678 8.085244 5.858489 5.160898 45 H 9.206326 9.448679 2.733147 10.574224 10.794303 46 H 7.338039 6.552479 2.660212 8.576797 7.901078 47 H 11.206759 11.074432 4.640931 12.568360 12.452170 48 H 9.750070 8.750506 4.615134 10.960470 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896171 2.531850 9.738076 0.000000 25 C 2.087128 7.657132 5.202362 8.122375 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211191 27 C 8.140972 3.764920 9.692032 1.398718 8.031381 28 C 9.995255 4.397660 12.129704 2.417545 10.091976 29 C 9.311934 4.943820 10.918199 2.418290 9.023435 30 C 10.180759 5.202235 12.081995 2.792497 10.010081 31 C 11.435993 6.605465 13.346898 4.219194 11.123347 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661791 3.880025 34 H 2.642349 4.406188 5.187507 5.937285 4.126707 35 H 6.316049 4.846365 5.701782 4.825975 6.494116 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329513 7.510075 38 H 3.744431 5.590372 5.040451 5.599358 3.221508 39 H 4.668127 7.182935 3.363000 7.318869 4.213459 40 H 4.589901 8.502855 2.156405 9.959575 5.817655 41 H 5.635223 9.353976 2.137014 9.740752 5.274185 42 H 1.077115 6.822263 4.895849 8.238258 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440966 44 H 3.128000 8.504361 5.727431 8.732394 1.077059 45 H 9.000734 2.719391 11.276761 2.156605 9.518153 46 H 7.564463 4.027197 8.791899 2.139454 7.352895 47 H 10.826353 5.055561 13.115511 3.397027 10.980802 48 H 9.685560 5.882182 11.069365 3.398071 9.184653 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702828 5.015485 6.812534 6.246697 7.051498 34 H 6.926108 6.455735 8.163721 7.767734 8.539672 35 H 6.178038 4.575519 7.103513 5.757178 6.927187 36 H 7.653880 6.268792 8.694724 7.498268 8.630451 37 H 6.517012 5.459041 7.590396 6.699640 7.673562 38 H 6.893155 5.304396 7.759145 6.382736 7.540171 39 H 8.694829 6.926224 9.576349 7.996871 9.269807 40 H 11.122582 10.212832 12.353139 11.537421 12.547659 41 H 11.112822 9.388617 12.037280 10.458562 11.743538 42 H 9.189127 8.637099 10.351256 9.863153 10.662430 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824018 8.501939 10.603466 9.386307 10.405873 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369744 3.318823 0.000000 34 H 9.909649 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970894 2.478217 4.894754 4.821677 1.768294 38 H 8.712998 4.021778 2.544818 3.482209 3.454301 39 H 10.416290 4.278373 4.487961 4.651814 3.448699 40 H 13.900913 4.516142 6.118426 4.701626 6.456239 41 H 12.881493 5.765941 6.551649 6.204197 5.486983 42 H 11.963649 4.685916 3.630385 2.540571 6.708078 43 H 6.614387 5.154723 4.596219 5.166086 5.904498 44 H 11.431874 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834553 5.859156 6.894189 6.664332 46 H 4.584628 5.546045 4.577570 5.998570 3.685743 47 H 2.667699 8.937590 7.673756 8.976691 8.130995 48 H 2.667345 8.015179 6.766108 8.330146 5.952860 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061480 4.608896 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337564 4.233711 43 H 6.830314 5.665800 6.565453 8.234396 9.341076 44 H 7.102098 8.264601 3.738402 4.569287 6.585292 45 H 7.989400 6.769441 7.382050 9.192557 11.158767 46 H 5.410852 4.803422 4.449023 5.924447 9.460434 47 H 9.689970 8.521338 8.766929 10.624884 13.251715 48 H 7.718197 7.075912 6.508079 7.981017 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468759 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550446 9.158559 2.244478 10.208096 0.000000 46 H 8.378221 8.119799 4.776445 7.796085 4.282053 47 H 13.082082 11.137525 4.688971 11.499880 2.448325 48 H 10.402003 10.321821 6.323699 9.439488 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194194371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796031127 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000678 -0.000003293 -0.000002006 2 9 0.000000378 -0.000003328 -0.000000924 3 9 0.000000089 -0.000000002 -0.000000537 4 8 -0.000000225 0.000001372 0.000000625 5 7 -0.000000825 -0.000001641 0.000003219 6 7 0.000000224 0.000000102 -0.000001398 7 7 -0.000000823 -0.000000368 0.000003814 8 7 -0.000001131 -0.000002505 0.000005164 9 7 -0.000000539 0.000004787 0.000000439 10 6 -0.000000011 -0.000000283 0.000000030 11 6 0.000000442 -0.000000657 -0.000001867 12 6 -0.000000172 -0.000001802 0.000001341 13 6 -0.000000032 -0.000000239 -0.000000106 14 6 0.000000609 0.000001027 -0.000003099 15 6 0.000000541 -0.000000980 -0.000001758 16 6 0.000000297 -0.000001733 -0.000000500 17 6 -0.000000074 0.000001402 0.000000202 18 6 0.000000246 -0.000000688 -0.000001393 19 6 0.000000335 -0.000001712 -0.000000646 20 6 -0.000000090 0.000001514 -0.000000023 21 6 -0.000000391 -0.000002897 0.000003651 22 6 0.000000518 -0.000002452 -0.000001575 23 6 0.000000054 -0.000000077 -0.000000382 24 6 0.000000270 0.000000508 -0.000000930 25 6 -0.000000919 -0.000000234 0.000005188 26 6 0.000000219 -0.000000181 -0.000000990 27 6 -0.000000064 0.000002318 -0.000000613 28 6 0.000000020 0.000000894 -0.000000538 29 6 -0.000000248 0.000003438 -0.000000310 30 6 -0.000000270 0.000002717 -0.000000241 31 6 0.000000123 0.000004014 -0.000000108 32 1 0.000000636 -0.000001814 -0.000002376 33 1 -0.000000242 -0.000001631 0.000001645 34 1 0.000000056 -0.000003149 0.000000755 35 1 0.000000406 0.000002193 -0.000002575 36 1 0.000000610 0.000001333 -0.000003181 37 1 0.000000911 0.000000729 -0.000004424 38 1 -0.000000510 0.000001433 0.000001896 39 1 -0.000000278 0.000002609 0.000000461 40 1 0.000000408 -0.000002932 -0.000001018 41 1 -0.000000244 0.000002763 0.000000228 42 1 -0.000000345 -0.000004139 0.000002955 43 1 0.000000592 -0.000003408 -0.000001691 44 1 -0.000001395 0.000000459 0.000006176 45 1 0.000000398 -0.000001569 -0.000001378 46 1 -0.000000080 0.000002846 -0.000000551 47 1 0.000000173 0.000000399 -0.000000708 48 1 -0.000000325 0.000004857 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000054 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= 3.27D-11 DEPred=-3.33D-11 R=-9.83D-01 Trust test=-9.83D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.22905888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49721 0.50279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 -0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 -0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12232 0.00000 -0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A76 2.09979 0.00000 -0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 -0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 0.00000 2.08993 A79 2.10075 0.00000 -0.00000 0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 -0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 -0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 -0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 0.00000 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-3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.360593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564550 2.599839 2 9 0 -3.557522 -0.954969 1.730056 3 9 0 -6.923280 -0.957161 -1.512509 4 8 0 -0.782782 0.322843 -1.210376 5 7 0 -2.190312 1.985950 0.815414 6 7 0 1.565142 -1.041406 0.233790 7 7 0 -1.982457 2.729215 -0.292467 8 7 0 -3.806090 3.454694 0.810839 9 7 0 8.666806 0.761342 -1.745554 10 6 0 -1.503948 -0.181639 -0.113381 11 6 0 -0.863044 -1.543065 0.272753 12 6 0 -1.380802 0.813992 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470790 -0.935638 15 6 0 0.493390 -1.361059 0.887091 16 6 0 -3.929601 -0.772995 0.443070 17 6 0 -3.407210 -0.213507 -1.795957 18 6 0 2.658291 -0.932639 1.062049 19 6 0 -5.260553 -0.968903 0.133980 20 6 0 -4.733964 -0.399596 -2.159411 21 6 0 -3.286108 2.421691 1.449402 22 6 0 2.398953 -1.179840 2.382894 23 6 0 -5.637168 -0.774499 -1.182767 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976477 3.597023 -0.247309 26 6 0 5.120961 -0.529024 1.253719 27 6 0 4.036779 -0.265068 -0.881359 28 6 0 6.332989 -0.185530 0.687572 29 6 0 5.244113 0.079048 -1.459193 30 6 0 6.400927 0.121001 -0.675745 31 6 0 7.650915 0.474432 -1.265731 32 1 0 -1.516424 -1.984726 1.025779 33 1 0 -0.338448 1.115717 1.144997 34 1 0 -1.705065 0.377082 1.998844 35 1 0 -0.101382 -2.047753 -1.676948 36 1 0 -1.756110 -2.607119 -1.386235 37 1 0 -0.393850 -3.444479 -0.632687 38 1 0 -1.026628 1.259003 -1.300811 39 1 0 -2.679436 0.074240 -2.539686 40 1 0 -5.971771 -1.258460 0.891818 41 1 0 -5.066952 -0.258612 -3.176644 42 1 0 -3.653571 1.968076 2.354599 43 1 0 3.073659 -1.158542 3.221166 44 1 0 -3.098461 4.356341 -1.001374 45 1 0 5.086122 -0.769484 2.306679 46 1 0 3.136952 -0.299108 -1.476898 47 1 0 7.227881 -0.155282 1.291831 48 1 0 5.297887 0.315972 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941241 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075637 4.858663 7 N 5.852332 4.488278 6.284075 2.841198 1.350203 8 N 7.008610 4.511305 5.880415 4.799395 2.183568 9 N 9.328523 12.824187 15.686246 9.474883 11.222086 10 C 3.786704 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445130 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785899 3.399157 5.780880 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029223 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066702 5.110275 6.665810 25 C 6.972061 4.996821 6.157806 4.057099 2.083985 26 C 4.692450 8.701976 12.365236 6.453807 7.744154 27 C 4.963109 8.060326 11.000011 4.866422 6.835407 28 C 6.063483 9.975019 13.459734 7.382063 8.796495 29 C 6.277298 9.418561 12.211553 6.036954 8.005047 30 C 6.748449 10.301276 13.393919 7.206403 8.916892 31 C 8.171240 11.689610 14.646416 8.435241 10.171803 32 H 2.788484 2.392172 6.060766 3.295981 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072517 34 H 3.184643 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910479 2.510323 5.181337 36 H 4.820733 3.960550 5.425675 3.092405 5.111953 37 H 3.909483 4.667872 7.042321 3.831149 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329413 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180636 2.589067 4.749569 5.408293 42 H 5.648132 2.990564 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062866 6.058482 6.586719 44 H 7.925303 5.990113 6.566871 4.655658 3.121571 45 H 4.421451 8.664842 12.603458 6.928701 7.922296 46 H 4.892315 7.451891 10.081793 3.977709 6.233452 47 H 6.760436 10.823884 14.448622 8.405973 9.670274 48 H 7.097882 9.900888 12.327876 6.218400 8.362585 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926609 13.013932 0.000000 10 C 3.206095 2.955353 4.401926 10.343957 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431966 1.543457 13 C 4.636089 3.281087 4.147203 11.760159 1.526418 14 C 2.980687 5.377076 6.881297 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245451 12.876868 2.557954 17 C 5.434112 3.598613 4.517764 12.113411 2.540567 18 C 1.375797 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960227 4.705508 14.159722 3.846174 20 C 6.768905 4.565713 4.953674 13.457329 3.829719 21 C 6.083205 2.197313 1.321075 12.483455 3.520755 22 C 2.309340 6.452521 7.902710 7.752306 4.739244 23 C 7.345145 5.140580 5.021293 14.397195 4.310287 24 C 2.448479 6.838362 8.750753 5.378756 5.505763 25 C 6.509439 1.320305 1.352107 12.076914 4.057655 26 C 3.734520 7.966515 9.785622 4.820135 6.773409 27 C 2.820505 6.748610 8.843685 4.820529 5.594320 28 C 4.865265 8.865825 10.773456 3.501910 7.877762 29 C 4.201956 7.785111 9.922410 3.501764 6.885892 30 C 5.056012 8.788106 10.840047 2.586259 7.930630 31 C 6.448484 9.941485 12.019029 1.159561 9.250397 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017803 2.715225 4.196071 9.464432 2.150590 34 H 3.977660 3.295388 3.911184 11.033761 2.194109 35 H 2.727812 5.317392 7.084552 9.207434 2.809683 36 H 4.013310 5.451974 6.765732 10.959599 2.750763 37 H 3.219191 6.383880 7.831075 10.051015 3.485416 38 H 3.790007 2.022842 4.123777 9.716384 1.926985 39 H 5.191655 3.547487 4.891098 11.394734 2.708173 40 H 7.568698 5.763568 5.187538 15.010772 4.704404 41 H 7.498566 5.172977 5.592712 13.845737 4.699414 42 H 6.386688 3.221632 2.148601 13.040673 3.915748 43 H 3.348696 7.281798 8.626851 7.722536 5.747002 44 H 7.239509 2.096557 2.144254 12.324744 4.891243 45 H 4.094889 8.304292 9.957542 5.620081 7.044948 46 H 2.438861 6.064814 8.217701 5.637022 4.838484 47 H 5.828489 9.780627 11.619458 3.483735 8.844217 48 H 4.828515 7.984544 10.186974 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473601 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544064 6.993842 5.289804 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641860 8.275828 6.581784 4.716048 27 C 5.193603 5.855063 7.017644 5.293042 4.109041 28 C 7.334703 7.787169 9.377773 7.640238 5.960083 29 C 6.551966 7.125574 8.283564 6.557374 5.490749 30 C 7.512258 8.002928 9.385562 7.633562 6.287921 31 C 8.883958 9.332429 10.683379 8.931430 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736588 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641033 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329692 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334655 6.773757 8.533712 6.910401 4.843385 46 H 4.539677 5.299317 6.185988 4.506484 3.701973 47 H 8.272093 8.666191 10.353236 8.623275 6.853546 48 H 7.011937 7.590004 8.540420 6.864702 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182259 6.836479 4.138224 4.804111 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231240 9.083487 25 C 4.525718 4.135696 7.347303 5.119577 4.766326 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091682 7.500142 2.474412 9.379056 8.864393 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407529 8.662817 3.750553 10.676349 10.014062 30 C 10.429323 9.877566 4.258804 11.740258 11.245358 31 C 11.772188 11.092183 5.685482 13.067073 12.447803 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557932 3.782476 4.044920 5.573188 4.940649 36 H 3.381484 2.936559 5.318356 4.156432 3.786631 37 H 4.560221 4.568667 4.300817 5.513715 5.517136 38 H 3.949353 2.842645 4.895408 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695436 7.065722 4.017386 5.210509 43 H 7.544012 8.250229 2.210283 8.889644 9.512391 44 H 5.393264 4.648677 8.085246 5.858489 5.160897 45 H 9.206319 9.448673 2.733147 10.574218 10.794298 46 H 7.338052 6.552494 2.660212 8.576808 7.901091 47 H 11.206756 11.074430 4.640932 12.568357 12.452169 48 H 9.750082 8.750521 4.615134 10.960481 10.063514 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896175 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202361 8.122380 0.000000 26 C 8.912004 3.017934 11.033316 1.399095 9.211181 27 C 8.140995 3.764921 9.692040 1.398718 8.031409 28 C 9.995249 4.397659 12.129704 2.417546 10.091970 29 C 9.311959 4.943821 10.918207 2.418290 9.023465 30 C 10.180769 5.202235 12.082000 2.792498 10.010094 31 C 11.436006 6.605466 13.346904 4.219195 11.123363 32 H 4.767363 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661796 3.880025 34 H 2.642349 4.406185 5.187506 5.937287 4.126707 35 H 6.316049 4.846367 5.701782 4.825975 6.494116 36 H 5.972492 5.788611 4.296802 6.344105 6.424782 37 H 6.863833 4.692768 5.909633 5.329511 7.510075 38 H 3.744431 5.590370 5.040451 5.599362 3.221508 39 H 4.668126 7.182934 3.363000 7.318872 4.213458 40 H 4.589902 8.502854 2.156405 9.959576 5.817656 41 H 5.635222 9.353975 2.137014 9.740755 5.274183 42 H 1.077115 6.822260 4.895849 8.238262 3.143541 43 H 7.510250 1.076282 9.768348 2.937915 8.440964 44 H 3.128000 8.504359 5.727430 8.732400 1.077059 45 H 9.000709 2.719389 11.276756 2.156605 9.518127 46 H 7.564501 4.027198 8.791910 2.139454 7.352941 47 H 10.826338 5.055560 13.115509 3.397028 10.980787 48 H 9.685596 5.882183 11.069377 3.398071 9.184698 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702819 5.015507 6.812529 6.246718 7.051506 34 H 6.926101 6.455750 8.163717 7.767749 8.539678 35 H 6.178043 4.575512 7.103518 5.757171 6.927187 36 H 7.653885 6.268786 8.694728 7.498263 8.630451 37 H 6.517020 5.459026 7.590402 6.699626 7.673558 38 H 6.893149 5.304416 7.759143 6.382756 7.540180 39 H 8.694829 6.926235 9.576350 7.996882 9.269814 40 H 11.122579 10.212839 12.353138 11.537428 12.547662 41 H 11.112822 9.388626 12.037282 10.458571 11.743544 42 H 9.189116 8.637120 10.351250 9.863175 10.662438 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824008 8.501969 10.603460 9.386340 10.405887 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369754 3.318823 0.000000 34 H 9.909656 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478217 4.894754 4.821677 1.768294 38 H 8.713009 4.021778 2.544818 3.482209 3.454301 39 H 10.416298 4.278374 4.487960 4.651813 3.448700 40 H 13.900917 4.516141 6.118426 4.701626 6.456239 41 H 12.881501 5.765941 6.551649 6.204197 5.486984 42 H 11.963660 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596217 5.166083 5.904499 44 H 11.431892 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859134 6.894171 6.664343 46 H 4.584628 5.546044 4.577606 5.998595 3.685727 47 H 2.667700 8.937591 7.673744 8.976681 8.131003 48 H 2.667345 8.015178 6.766137 8.330168 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061481 4.608897 2.381229 0.000000 40 H 4.977972 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337563 4.233712 43 H 6.830315 5.665802 6.565451 8.234396 9.341074 44 H 7.102098 8.264601 3.738403 4.569286 6.585293 45 H 7.989410 6.769459 7.382036 9.192552 11.158761 46 H 5.410840 4.803396 4.449057 5.924464 9.460444 47 H 9.689977 8.521348 8.766921 10.624883 13.251711 48 H 7.718187 7.075891 6.508109 7.981033 11.877255 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468505 4.156261 9.291869 0.000000 45 H 11.550443 9.158535 2.244474 10.208070 0.000000 46 H 8.378234 8.119833 4.776447 7.796133 4.282053 47 H 13.082082 11.137510 4.688969 11.499864 2.448324 48 H 10.402017 10.321853 6.323701 9.439537 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191978790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793815558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3330. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000671 -0.000003326 -0.000002039 2 9 0.000000414 -0.000003355 -0.000000770 3 9 0.000000129 0.000000004 -0.000000521 4 8 -0.000000244 0.000001375 0.000000632 5 7 -0.000000330 -0.000001771 0.000002916 6 7 0.000000361 0.000000130 -0.000001387 7 7 -0.000001114 -0.000000359 0.000003767 8 7 -0.000001192 -0.000002364 0.000004737 9 7 -0.000000378 0.000004849 0.000000360 10 6 0.000000029 -0.000000275 0.000000027 11 6 0.000000454 -0.000000624 -0.000001864 12 6 -0.000000163 -0.000001850 0.000001338 13 6 0.000000100 -0.000000195 -0.000000148 14 6 0.000000604 0.000001035 -0.000003089 15 6 0.000000357 -0.000001012 -0.000001686 16 6 0.000000200 -0.000001727 -0.000000563 17 6 -0.000000152 0.000001393 0.000000125 18 6 0.000000402 -0.000000696 -0.000001354 19 6 0.000000220 -0.000001711 -0.000000721 20 6 -0.000000116 0.000001491 0.000000047 21 6 -0.000000571 -0.000002693 0.000003762 22 6 0.000000529 -0.000002402 -0.000001682 23 6 0.000000117 -0.000000059 -0.000000404 24 6 0.000000157 0.000000493 -0.000001005 25 6 -0.000000802 -0.000000271 0.000005548 26 6 0.000000195 -0.000000199 -0.000001062 27 6 -0.000000023 0.000002329 -0.000000504 28 6 0.000000112 0.000000908 -0.000000690 29 6 -0.000000198 0.000003474 -0.000000236 30 6 -0.000000132 0.000002753 -0.000000256 31 6 -0.000000318 0.000003875 0.000000102 32 1 0.000000633 -0.000001826 -0.000002371 33 1 -0.000000252 -0.000001625 0.000001648 34 1 0.000000042 -0.000003163 0.000000805 35 1 0.000000414 0.000002197 -0.000002586 36 1 0.000000599 0.000001332 -0.000003188 37 1 0.000000916 0.000000716 -0.000004420 38 1 -0.000000518 0.000001440 0.000001901 39 1 -0.000000273 0.000002600 0.000000470 40 1 0.000000420 -0.000002923 -0.000001013 41 1 -0.000000228 0.000002755 0.000000246 42 1 -0.000000404 -0.000004245 0.000003147 43 1 0.000000583 -0.000003406 -0.000001695 44 1 -0.000001393 0.000000405 0.000006213 45 1 0.000000412 -0.000001620 -0.000001347 46 1 -0.000000067 0.000002891 -0.000000549 47 1 0.000000134 0.000000352 -0.000000731 48 1 -0.000000336 0.000004899 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000038 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= -5.68D-11 DEPred=-1.36D-11 R= 4.18D+00 Trust test= 4.18D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.67031048D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 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-0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.454359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564559 2.599847 2 9 0 -3.557523 -0.954949 1.730063 3 9 0 -6.923279 -0.957162 -1.512504 4 8 0 -0.782779 0.322826 -1.210381 5 7 0 -2.190303 1.985953 0.815397 6 7 0 1.565139 -1.041409 0.233798 7 7 0 -1.982447 2.729209 -0.292490 8 7 0 -3.806077 3.454702 0.810812 9 7 0 8.666789 0.761376 -1.745555 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543070 0.272763 12 6 0 -1.380796 0.813995 1.059561 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470804 -0.935621 15 6 0 0.493388 -1.361064 0.887101 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407207 -0.213523 -1.795958 18 6 0 2.658289 -0.932645 1.062055 19 6 0 -5.260554 -0.968893 0.133986 20 6 0 -4.733961 -0.399612 -2.159411 21 6 0 -3.286097 2.421703 1.449383 22 6 0 2.398955 -1.179849 2.382900 23 6 0 -5.637167 -0.774501 -1.182763 24 6 0 3.955668 -0.572924 0.480651 25 6 0 -2.976461 3.597024 -0.247335 26 6 0 5.120970 -0.529085 1.253708 27 6 0 4.036759 -0.265003 -0.881340 28 6 0 6.332995 -0.185582 0.687560 29 6 0 5.244090 0.079123 -1.459176 30 6 0 6.400916 0.121018 -0.675744 31 6 0 7.650900 0.474459 -1.265731 32 1 0 -1.516428 -1.984724 1.025792 33 1 0 -0.338441 1.115717 1.144986 34 1 0 -1.705060 0.377093 1.998840 35 1 0 -0.101385 -2.047775 -1.676934 36 1 0 -1.756115 -2.607134 -1.386218 37 1 0 -0.393857 -3.444492 -0.632662 38 1 0 -1.026622 1.258986 -1.300823 39 1 0 -2.679431 0.074214 -2.539689 40 1 0 -5.971773 -1.258440 0.891827 41 1 0 -5.066948 -0.258637 -3.176645 42 1 0 -3.653561 1.968095 2.354583 43 1 0 3.073661 -1.158548 3.221172 44 1 0 -3.098443 4.356336 -1.001406 45 1 0 5.086143 -0.769601 2.306655 46 1 0 3.136922 -0.298998 -1.476867 47 1 0 7.227897 -0.155381 1.291806 48 1 0 5.297852 0.316101 -2.511850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941255 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852346 4.488274 6.284074 2.841198 1.350203 8 N 7.008624 4.511299 5.880416 4.799395 2.183568 9 N 9.328522 12.824176 15.686233 9.474865 11.222054 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290671 16 C 5.210129 1.351995 3.580547 3.719839 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251644 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315307 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785912 3.399152 5.780882 4.212627 1.338873 22 C 1.710329 5.996366 10.105830 5.029227 5.791429 23 C 7.462256 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625944 11.066698 5.110268 6.665798 25 C 6.972075 4.996818 6.157811 4.057101 2.083985 26 C 4.692452 8.701983 12.365238 6.453815 7.744174 27 C 4.963107 8.060309 10.999995 4.866391 6.835351 28 C 6.063484 9.975023 13.459733 7.382066 8.796505 29 C 6.277297 9.418542 12.211535 6.036923 8.004990 30 C 6.748448 10.301267 13.393909 7.206388 8.916867 31 C 8.171240 11.689600 14.646404 8.435224 10.171774 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872010 7.397240 2.524651 2.072518 34 H 3.184656 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974614 6.910478 2.510322 5.181336 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909474 4.667877 7.042321 3.831149 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938880 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408296 42 H 5.648144 2.990558 5.848294 4.863873 2.123803 43 H 2.442527 6.799813 11.062868 6.058486 6.586726 44 H 7.925317 5.990110 6.566875 4.655660 3.121571 45 H 4.421453 8.664859 12.603467 6.928722 7.922348 46 H 4.892312 7.451863 10.081770 3.977654 6.233361 47 H 6.760437 10.823894 14.448626 8.405983 9.670303 48 H 7.097880 9.900861 12.327852 6.218355 8.362502 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926573 13.013892 0.000000 10 C 3.206090 2.955353 4.401926 10.343942 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578120 2.420345 3.594050 10.431942 1.543457 13 C 4.636086 3.281086 4.147203 11.760144 1.526418 14 C 2.980690 5.377076 6.881297 10.012017 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245448 12.876855 2.557954 17 C 5.434108 3.598615 4.517767 12.113395 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960224 4.705506 14.159710 3.846174 20 C 6.768901 4.565714 4.953678 13.457313 3.829718 21 C 6.083197 2.197313 1.321075 12.483421 3.520755 22 C 2.309340 6.452528 7.902717 7.752306 4.739247 23 C 7.345142 5.140579 5.021294 14.397181 4.310287 24 C 2.448478 6.838351 8.750741 5.378755 5.505757 25 C 6.509431 1.320305 1.352107 12.076872 4.057657 26 C 3.734518 7.966538 9.785646 4.820135 6.773416 27 C 2.820505 6.748547 8.843623 4.820528 5.594294 28 C 4.865263 8.865837 10.773469 3.501910 7.877764 29 C 4.201956 7.785046 9.922343 3.501764 6.885866 30 C 5.056010 8.788078 10.840018 2.586259 7.930618 31 C 6.448483 9.941452 12.018994 1.159561 9.250383 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464405 2.150590 34 H 3.977653 3.295389 3.911184 11.033739 2.194109 35 H 2.727814 5.317391 7.084551 9.207438 2.809682 36 H 4.013312 5.451974 6.765732 10.959604 2.750763 37 H 3.219196 6.383880 7.831075 10.051028 3.485416 38 H 3.790001 2.022842 4.123777 9.716359 1.926985 39 H 5.191650 3.547491 4.891103 11.394716 2.708173 40 H 7.568696 5.763564 5.187534 15.010761 4.704404 41 H 7.498562 5.172980 5.592718 13.845721 4.699414 42 H 6.386680 3.221632 2.148601 13.040642 3.915747 43 H 3.348696 7.281807 8.626860 7.722536 5.747006 44 H 7.239502 2.096557 2.144253 12.324698 4.891245 45 H 4.094885 8.304348 9.957603 5.620082 7.044966 46 H 2.438862 6.064711 8.217601 5.637022 4.838442 47 H 5.828487 9.780659 11.619494 3.483735 8.844226 48 H 4.828515 7.984447 10.186875 3.483564 7.229443 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392205 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544054 6.993836 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148078 6.641876 8.275833 6.581772 4.716047 27 C 5.193602 5.855018 7.017622 5.293061 4.109040 28 C 7.334700 7.787176 9.377774 7.640230 5.960082 29 C 6.551964 7.125530 8.283541 6.557391 5.490748 30 C 7.512256 8.002908 9.385551 7.633566 6.287919 31 C 8.883956 9.332406 10.683366 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334653 6.773797 8.533726 6.910377 4.843383 46 H 4.539676 5.299245 6.185954 4.506520 3.701972 47 H 8.272091 8.666212 10.353243 8.623260 6.853544 48 H 7.011936 7.589941 8.540389 6.864729 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182263 6.836476 4.138223 4.804115 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083481 25 C 4.525718 4.135703 7.347300 5.119578 4.766334 26 C 9.090074 9.062551 2.502876 10.450992 10.430044 27 C 8.091663 7.500121 2.474411 9.379040 8.864374 28 C 10.282299 10.051874 3.768529 11.633159 11.429285 29 C 9.407510 8.662794 3.750553 10.676331 10.014041 30 C 10.429313 9.877554 4.258803 11.740249 11.245346 31 C 11.772177 11.092168 5.685481 13.067063 12.447789 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557934 3.782473 4.044920 5.573189 4.940646 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695438 7.065719 4.017384 5.210512 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393263 4.648684 8.085243 5.858490 5.160904 45 H 9.206334 9.448685 2.733146 10.574231 10.794308 46 H 7.338023 6.552461 2.660211 8.576783 7.901062 47 H 11.206763 11.074435 4.640932 12.568364 12.452173 48 H 9.750055 8.750488 4.615133 10.960456 10.063485 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896163 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202366 8.122367 0.000000 26 C 8.912026 3.017936 11.033319 1.399095 9.211204 27 C 8.140939 3.764919 9.692023 1.398718 8.031343 28 C 9.995260 4.397660 12.129704 2.417545 10.091982 29 C 9.311900 4.943819 10.918188 2.418290 9.023394 30 C 10.180743 5.202235 12.081989 2.792497 10.010062 31 C 11.435974 6.605465 13.346892 4.219194 11.123325 32 H 4.767363 4.221349 4.829374 5.677517 5.908338 33 H 3.238353 3.780925 6.088336 4.661784 3.880024 34 H 2.642350 4.406189 5.187508 5.937278 4.126708 35 H 6.316049 4.846364 5.701782 4.825976 6.494118 36 H 5.972494 5.788609 4.296802 6.344106 6.424786 37 H 6.863833 4.692763 5.909633 5.329516 7.510078 38 H 3.744432 5.590376 5.040450 5.599354 3.221510 39 H 4.668131 7.182935 3.363000 7.318866 4.213467 40 H 4.589900 8.502856 2.156405 9.959573 5.817655 41 H 5.635227 9.353976 2.137014 9.740749 5.274193 42 H 1.077115 6.822265 4.895849 8.238251 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727434 8.732387 1.077059 45 H 9.000764 2.719393 11.276766 2.156605 9.518186 46 H 7.564411 4.027195 8.791885 2.139454 7.352835 47 H 10.826369 5.055562 13.115513 3.397027 10.980821 48 H 9.685510 5.882180 11.069351 3.398071 9.184592 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702838 5.015453 6.812538 6.246666 7.051483 34 H 6.926114 6.455711 8.163723 7.767711 8.539661 35 H 6.178031 4.575531 7.103509 5.757188 6.927190 36 H 7.653874 6.268801 8.694720 7.498278 8.630454 37 H 6.517002 5.459062 7.590390 6.699659 7.673569 38 H 6.893164 5.304370 7.759149 6.382710 7.540160 39 H 8.694831 6.926212 9.576349 7.996857 9.269800 40 H 11.122584 10.212824 12.353140 11.537412 12.547654 41 H 11.112823 9.388607 12.037280 10.458551 11.743532 42 H 9.189137 8.637069 10.351260 9.863122 10.662415 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501900 10.603473 9.386264 10.405854 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369728 3.318824 0.000000 34 H 9.909636 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970902 2.478217 4.894753 4.821677 1.768294 38 H 8.712985 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278371 4.487961 4.651815 3.448696 40 H 13.900908 4.516142 6.118426 4.701627 6.456240 41 H 12.881486 5.765938 6.551650 6.204199 5.486981 42 H 11.963631 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154724 4.596224 5.166088 5.904497 44 H 11.431851 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834551 5.859183 6.894207 6.664320 46 H 4.584629 5.546047 4.577519 5.998535 3.685767 47 H 2.667699 8.937588 7.673769 8.976700 8.130987 48 H 2.667345 8.015180 6.766065 8.330115 5.952877 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977975 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337566 4.233708 43 H 6.830313 5.665797 6.565457 8.234397 9.341077 44 H 7.102101 8.264604 3.738404 4.569295 6.585291 45 H 7.989389 6.769419 7.382071 9.192564 11.158773 46 H 5.410870 4.803459 4.448978 5.924427 9.460421 47 H 9.689963 8.521324 8.766941 10.624887 13.251718 48 H 7.718212 7.075942 6.508040 7.980998 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468515 4.156261 9.291877 0.000000 45 H 11.550451 9.158587 2.244483 10.208132 0.000000 46 H 8.378207 8.119752 4.776442 7.796022 4.282053 47 H 13.082084 11.137540 4.688974 11.499900 2.448325 48 H 10.401988 10.321776 6.323698 9.439423 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196688900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798525659 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3400 2652. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1270 577. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000617 -0.000003210 -0.000002041 2 9 0.000000378 -0.000003316 -0.000000957 3 9 0.000000100 -0.000000001 -0.000000525 4 8 -0.000000200 0.000001390 0.000000633 5 7 -0.000000896 -0.000001722 0.000003190 6 7 0.000000178 0.000000147 -0.000001367 7 7 -0.000000323 0.000000094 0.000004156 8 7 -0.000000573 -0.000002052 0.000005613 9 7 -0.000000363 0.000004815 0.000000351 10 6 -0.000000003 -0.000000333 0.000000002 11 6 0.000000417 -0.000000579 -0.000001797 12 6 -0.000000200 -0.000001786 0.000001321 13 6 -0.000000082 -0.000000252 -0.000000138 14 6 0.000000617 0.000000981 -0.000003134 15 6 0.000000598 -0.000001053 -0.000001767 16 6 0.000000255 -0.000001770 -0.000000469 17 6 -0.000000041 0.000001410 0.000000241 18 6 0.000000142 -0.000000662 -0.000001411 19 6 0.000000417 -0.000001703 -0.000000600 20 6 -0.000000123 0.000001507 -0.000000024 21 6 -0.000000640 -0.000003104 0.000003440 22 6 0.000000539 -0.000002542 -0.000001517 23 6 0.000000018 -0.000000071 -0.000000437 24 6 0.000000270 0.000000512 -0.000000942 25 6 -0.000001643 -0.000000894 0.000004681 26 6 0.000000395 -0.000000151 -0.000000974 27 6 0.000000017 0.000002376 -0.000000817 28 6 0.000000064 0.000000976 -0.000000849 29 6 0.000000044 0.000003431 -0.000000098 30 6 -0.000000018 0.000002774 -0.000000407 31 6 -0.000000643 0.000003843 0.000000261 32 1 0.000000660 -0.000001801 -0.000002390 33 1 -0.000000241 -0.000001634 0.000001653 34 1 0.000000042 -0.000003162 0.000000732 35 1 0.000000411 0.000002195 -0.000002578 36 1 0.000000611 0.000001335 -0.000003181 37 1 0.000000905 0.000000733 -0.000004425 38 1 -0.000000505 0.000001414 0.000001900 39 1 -0.000000277 0.000002608 0.000000467 40 1 0.000000399 -0.000002933 -0.000001023 41 1 -0.000000252 0.000002767 0.000000216 42 1 -0.000000339 -0.000004111 0.000002950 43 1 0.000000618 -0.000003400 -0.000001669 44 1 -0.000001347 0.000000465 0.000006198 45 1 0.000000379 -0.000001577 -0.000001332 46 1 -0.000000098 0.000002829 -0.000000536 47 1 0.000000089 0.000000395 -0.000000706 48 1 -0.000000371 0.000004824 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000080 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= -4.55D-12 DEPred=-1.45D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.29489580D-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: 0.30916 0.69084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 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D43 1.25150 -0.00000 -0.00000 0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 -0.00000 0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 -0.00000 0.00000 -0.00000 -0.83357 D46 -2.91573 -0.00000 -0.00000 0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 -0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 -0.00000 0.00000 -0.00000 0.10134 D50 1.18383 -0.00000 -0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 -0.00000 -0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 -0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 0.00000 -0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 0.00000 0.00000 -3.11332 D61 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0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 -0.00000 0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 -0.00000 0.00000 -0.00000 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06969 -0.00000 -0.00003 -0.00000 -0.00004 -3.06973 D90 0.07160 -0.00000 -0.00003 -0.00000 -0.00004 0.07157 D91 0.07392 -0.00000 -0.00004 0.00000 -0.00004 0.07388 D92 -3.06797 -0.00000 -0.00004 0.00000 -0.00004 -3.06801 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 -0.00000 0.00000 -0.00000 -0.00259 D96 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 -0.00000 0.00743 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D105 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.402137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599841 2 9 0 -3.557522 -0.954963 1.730058 3 9 0 -6.923280 -0.957161 -1.512507 4 8 0 -0.782781 0.322837 -1.210378 5 7 0 -2.190309 1.985951 0.815408 6 7 0 1.565142 -1.041408 0.233792 7 7 0 -1.982454 2.729213 -0.292475 8 7 0 -3.806086 3.454695 0.810830 9 7 0 8.666801 0.761353 -1.745554 10 6 0 -1.503948 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272756 12 6 0 -1.380800 0.813993 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470794 -0.935633 15 6 0 0.493390 -1.361061 0.887094 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407209 -0.213512 -1.795957 18 6 0 2.658290 -0.932641 1.062051 19 6 0 -5.260553 -0.968899 0.133982 20 6 0 -4.733963 -0.399601 -2.159411 21 6 0 -3.286104 2.421695 1.449396 22 6 0 2.398954 -1.179843 2.382896 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976472 3.597023 -0.247317 26 6 0 5.120964 -0.529042 1.253716 27 6 0 4.036773 -0.265049 -0.881353 28 6 0 6.332991 -0.185545 0.687569 29 6 0 5.244106 0.079071 -1.459188 30 6 0 6.400923 0.121006 -0.675745 31 6 0 7.650910 0.474441 -1.265731 32 1 0 -1.516425 -1.984726 1.025783 33 1 0 -0.338446 1.115717 1.144993 34 1 0 -1.705063 0.377085 1.998843 35 1 0 -0.101383 -2.047760 -1.676944 36 1 0 -1.756112 -2.607123 -1.386230 37 1 0 -0.393853 -3.444483 -0.632679 38 1 0 -1.026626 1.258998 -1.300815 39 1 0 -2.679435 0.074232 -2.539687 40 1 0 -5.971772 -1.258453 0.891821 41 1 0 -5.066951 -0.258619 -3.176644 42 1 0 -3.653568 1.968082 2.354594 43 1 0 3.073660 -1.158544 3.221168 44 1 0 -3.098455 4.356339 -1.001384 45 1 0 5.086129 -0.769520 2.306672 46 1 0 3.136943 -0.299075 -1.476889 47 1 0 7.227886 -0.155312 1.291823 48 1 0 5.297877 0.316011 -2.511870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941246 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858660 7 N 5.852336 4.488277 6.284074 2.841198 1.350203 8 N 7.008615 4.511302 5.880413 4.799395 2.183568 9 N 9.328522 12.824183 15.686242 9.474878 11.222076 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664620 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785903 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029224 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665806 25 C 6.972066 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701978 12.365236 6.453810 7.744160 27 C 4.963108 8.060321 11.000006 4.866413 6.835389 28 C 6.063483 9.975020 13.459733 7.382064 8.796497 29 C 6.277298 9.418555 12.211548 6.036945 8.005030 30 C 6.748448 10.301273 13.393916 7.206399 8.916884 31 C 8.171240 11.689606 14.646412 8.435236 10.171793 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236947 3.872010 7.397240 2.524651 2.072517 34 H 3.184647 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910479 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909480 4.667874 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648135 2.990561 5.848292 4.863873 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925308 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664847 12.603461 6.928708 7.922312 46 H 4.892314 7.451883 10.081786 3.977693 6.233424 47 H 6.760436 10.823887 14.448624 8.405976 9.670283 48 H 7.097881 9.900879 12.327869 6.218386 8.362559 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926598 13.013920 0.000000 10 C 3.206094 2.955353 4.401926 10.343952 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431958 1.543457 13 C 4.636088 3.281087 4.147202 11.760154 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245449 12.876864 2.557954 17 C 5.434111 3.598613 4.517764 12.113406 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389745 19 C 6.826810 4.960226 4.705506 14.159718 3.846174 20 C 6.768904 4.565713 4.953674 13.457324 3.829718 21 C 6.083203 2.197313 1.321075 12.483444 3.520755 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140579 5.021292 14.397190 4.310287 24 C 2.448479 6.838359 8.750749 5.378755 5.505761 25 C 6.509436 1.320305 1.352107 12.076901 4.057656 26 C 3.734519 7.966522 9.785629 4.820134 6.773411 27 C 2.820505 6.748591 8.843666 4.820528 5.594312 28 C 4.865265 8.865829 10.773460 3.501910 7.877762 29 C 4.201956 7.785091 9.922389 3.501764 6.885884 30 C 5.056011 8.788097 10.840038 2.586259 7.930626 31 C 6.448484 9.941475 12.019018 1.159561 9.250393 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017800 2.715225 4.196072 9.464423 2.150590 34 H 3.977658 3.295388 3.911184 11.033753 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451974 6.765731 10.959600 2.750763 37 H 3.219193 6.383880 7.831074 10.051019 3.485416 38 H 3.790005 2.022842 4.123776 9.716376 1.926985 39 H 5.191653 3.547488 4.891098 11.394728 2.708173 40 H 7.568697 5.763567 5.187535 15.010768 4.704404 41 H 7.498565 5.172977 5.592712 13.845732 4.699414 42 H 6.386685 3.221632 2.148601 13.040663 3.915747 43 H 3.348696 7.281801 8.626854 7.722536 5.747003 44 H 7.239507 2.096557 2.144254 12.324730 4.891244 45 H 4.094888 8.304309 9.957561 5.620081 7.044953 46 H 2.438862 6.064782 8.217670 5.637022 4.838471 47 H 5.828488 9.780636 11.619469 3.483735 8.844219 48 H 4.828515 7.984514 10.186943 3.483564 7.229468 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641865 8.275829 6.581780 4.716048 27 C 5.193603 5.855049 7.017637 5.293048 4.109041 28 C 7.334702 7.787170 9.377773 7.640235 5.960083 29 C 6.551965 7.125560 8.283557 6.557380 5.490749 30 C 7.512258 8.002921 9.385559 7.633564 6.287920 31 C 8.883957 9.332421 10.683374 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334655 6.773769 8.533716 6.910394 4.843385 46 H 4.539677 5.299294 6.185978 4.506495 3.701973 47 H 8.272093 8.666197 10.353238 8.623270 6.853545 48 H 7.011937 7.589984 8.540411 6.864710 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138223 4.804112 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090070 9.062549 2.502876 10.450989 10.430042 27 C 8.091676 7.500136 2.474412 9.379051 8.864387 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407524 8.662810 3.750553 10.676343 10.014056 30 C 10.429319 9.877562 4.258804 11.740255 11.245354 31 C 11.772184 11.092178 5.685481 13.067070 12.447799 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782475 4.044920 5.573189 4.940649 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393263 4.648679 8.085245 5.858489 5.160899 45 H 9.206324 9.448677 2.733147 10.574222 10.794301 46 H 7.338043 6.552484 2.660212 8.576801 7.901082 47 H 11.206758 11.074431 4.640932 12.568359 12.452170 48 H 9.750074 8.750511 4.615134 10.960473 10.063505 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896171 2.531850 9.738077 0.000000 25 C 2.087128 7.657132 5.202363 8.122376 0.000000 26 C 8.912011 3.017934 11.033317 1.399095 9.211188 27 C 8.140978 3.764920 9.692035 1.398718 8.031389 28 C 9.995252 4.397659 12.129704 2.417545 10.091974 29 C 9.311941 4.943821 10.918201 2.418290 9.023443 30 C 10.180761 5.202235 12.081997 2.792497 10.010084 31 C 11.435995 6.605465 13.346900 4.219194 11.123351 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661792 3.880025 34 H 2.642350 4.406186 5.187507 5.937284 4.126708 35 H 6.316049 4.846366 5.701783 4.825975 6.494117 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692767 5.909633 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599360 3.221509 39 H 4.668127 7.182935 3.363000 7.318871 4.213461 40 H 4.589901 8.502854 2.156405 9.959575 5.817655 41 H 5.635223 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822261 4.895848 8.238258 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504361 5.727431 8.732396 1.077059 45 H 9.000725 2.719391 11.276759 2.156605 9.518145 46 H 7.564474 4.027197 8.791903 2.139454 7.352909 47 H 10.826347 5.055560 13.115510 3.397028 10.980797 48 H 9.685570 5.882182 11.069369 3.398071 9.184666 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702824 5.015490 6.812532 6.246702 7.051498 34 H 6.926104 6.455737 8.163718 7.767737 8.539672 35 H 6.178040 4.575518 7.103515 5.757176 6.927188 36 H 7.653881 6.268790 8.694726 7.498267 8.630452 37 H 6.517015 5.459038 7.590399 6.699637 7.673562 38 H 6.893154 5.304402 7.759145 6.382742 7.540174 39 H 8.694830 6.926228 9.576350 7.996875 9.269809 40 H 11.122580 10.212834 12.353139 11.537423 12.547659 41 H 11.112822 9.388621 12.037281 10.458565 11.743541 42 H 9.189122 8.637104 10.351253 9.863158 10.662431 43 H 2.908366 4.307738 4.241355 5.305493 5.281464 44 H 9.824015 8.501948 10.603464 9.386317 10.405877 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369745 3.318824 0.000000 34 H 9.909649 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821677 1.768294 38 H 8.713001 4.021778 2.544818 3.482210 3.454301 39 H 10.416293 4.278373 4.487960 4.651814 3.448700 40 H 13.900914 4.516141 6.118426 4.701626 6.456240 41 H 12.881496 5.765940 6.551649 6.204198 5.486984 42 H 11.963650 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596219 5.166084 5.904498 44 H 11.431879 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859149 6.894182 6.664336 46 H 4.584628 5.546045 4.577579 5.998576 3.685739 47 H 2.667699 8.937590 7.673751 8.976686 8.130998 48 H 2.667345 8.015179 6.766115 8.330151 5.952858 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337564 4.233710 43 H 6.830314 5.665801 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989404 6.769447 7.382047 9.192556 11.158765 46 H 5.410849 4.803415 4.449033 5.924453 9.460437 47 H 9.689973 8.521342 8.766927 10.624885 13.251713 48 H 7.718195 7.075907 6.508088 7.981023 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550446 9.158551 2.244477 10.208089 0.000000 46 H 8.378226 8.119808 4.776445 7.796100 4.282053 47 H 13.082083 11.137519 4.688970 11.499875 2.448325 48 H 10.402008 10.321829 6.323700 9.439502 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193724174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795560930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000666 -0.000003222 -0.000002032 2 9 0.000000419 -0.000003352 -0.000000764 3 9 0.000000130 0.000000004 -0.000000520 4 8 -0.000000232 0.000001386 0.000000632 5 7 -0.000000368 -0.000001724 0.000002766 6 7 0.000000365 0.000000161 -0.000001429 7 7 -0.000000878 -0.000000076 0.000004049 8 7 -0.000000901 -0.000001986 0.000005068 9 7 -0.000000377 0.000004845 0.000000361 10 6 0.000000020 -0.000000279 0.000000030 11 6 0.000000452 -0.000000616 -0.000001864 12 6 -0.000000174 -0.000001823 0.000001350 13 6 0.000000089 -0.000000207 -0.000000155 14 6 0.000000601 0.000001011 -0.000003090 15 6 0.000000359 -0.000001091 -0.000001671 16 6 0.000000207 -0.000001738 -0.000000570 17 6 -0.000000164 0.000001397 0.000000118 18 6 0.000000405 -0.000000627 -0.000001274 19 6 0.000000216 -0.000001710 -0.000000716 20 6 -0.000000107 0.000001490 0.000000053 21 6 -0.000000720 -0.000002928 0.000003685 22 6 0.000000529 -0.000002505 -0.000001719 23 6 0.000000116 -0.000000053 -0.000000421 24 6 0.000000146 0.000000495 -0.000000984 25 6 -0.000001108 -0.000000783 0.000005143 26 6 0.000000204 -0.000000207 -0.000001054 27 6 -0.000000045 0.000002339 -0.000000537 28 6 0.000000089 0.000000897 -0.000000661 29 6 -0.000000211 0.000003472 -0.000000245 30 6 -0.000000086 0.000002756 -0.000000269 31 6 -0.000000303 0.000003892 0.000000089 32 1 0.000000636 -0.000001813 -0.000002373 33 1 -0.000000254 -0.000001633 0.000001650 34 1 0.000000032 -0.000003175 0.000000807 35 1 0.000000421 0.000002203 -0.000002595 36 1 0.000000601 0.000001333 -0.000003187 37 1 0.000000915 0.000000720 -0.000004422 38 1 -0.000000510 0.000001429 0.000001907 39 1 -0.000000278 0.000002595 0.000000477 40 1 0.000000420 -0.000002923 -0.000001007 41 1 -0.000000231 0.000002754 0.000000248 42 1 -0.000000420 -0.000004239 0.000003154 43 1 0.000000582 -0.000003411 -0.000001702 44 1 -0.000001382 0.000000429 0.000006228 45 1 0.000000407 -0.000001623 -0.000001351 46 1 -0.000000070 0.000002889 -0.000000550 47 1 0.000000132 0.000000352 -0.000000724 48 1 -0.000000346 0.000004897 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000031 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= 1.23D-11 DEPred=-3.40D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.97205616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68749 0.31251 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 -0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 -0.00000 0.00000 -0.00000 1.89493 A36 1.98685 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D115 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.949198D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599843 2 9 0 -3.557523 -0.954959 1.730059 3 9 0 -6.923279 -0.957161 -1.512507 4 8 0 -0.782780 0.322834 -1.210378 5 7 0 -2.190307 1.985951 0.815405 6 7 0 1.565141 -1.041408 0.233794 7 7 0 -1.982451 2.729212 -0.292479 8 7 0 -3.806082 3.454698 0.810825 9 7 0 8.666797 0.761359 -1.745555 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272758 12 6 0 -1.380799 0.813993 1.059565 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774475 -2.470797 -0.935629 15 6 0 0.493389 -1.361061 0.887096 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407208 -0.213515 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260554 -0.968898 0.133983 20 6 0 -4.733962 -0.399604 -2.159411 21 6 0 -3.286102 2.421697 1.449392 22 6 0 2.398954 -1.179844 2.382897 23 6 0 -5.637168 -0.774500 -1.182766 24 6 0 3.955670 -0.572923 0.480649 25 6 0 -2.976469 3.597022 -0.247324 26 6 0 5.120966 -0.529056 1.253713 27 6 0 4.036769 -0.265034 -0.881349 28 6 0 6.332992 -0.185557 0.687565 29 6 0 5.244101 0.079087 -1.459184 30 6 0 6.400921 0.121010 -0.675745 31 6 0 7.650907 0.474446 -1.265731 32 1 0 -1.516426 -1.984725 1.025786 33 1 0 -0.338445 1.115716 1.144992 34 1 0 -1.705063 0.377087 1.998842 35 1 0 -0.101383 -2.047765 -1.676941 36 1 0 -1.756112 -2.607127 -1.386226 37 1 0 -0.393854 -3.444486 -0.632674 38 1 0 -1.026624 1.258995 -1.300816 39 1 0 -2.679433 0.074227 -2.539688 40 1 0 -5.971773 -1.258450 0.891822 41 1 0 -5.066949 -0.258624 -3.176645 42 1 0 -3.653566 1.968087 2.354591 43 1 0 3.073660 -1.158544 3.221169 44 1 0 -3.098452 4.356337 -1.001392 45 1 0 5.086134 -0.769546 2.306666 46 1 0 3.136936 -0.299050 -1.476882 47 1 0 7.227890 -0.155334 1.291817 48 1 0 5.297868 0.316040 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858658 7 N 5.852337 4.488277 6.284075 2.841197 1.350203 8 N 7.008616 4.511303 5.880416 4.799395 2.183568 9 N 9.328522 12.824181 15.686239 9.474873 11.222069 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543433 2.883900 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583731 21 C 5.785905 3.399155 5.780881 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029225 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066700 5.110271 6.665803 25 C 6.972067 4.996819 6.157806 4.057099 2.083985 26 C 4.692451 8.701980 12.365237 6.453811 7.744164 27 C 4.963108 8.060317 11.000002 4.866405 6.835377 28 C 6.063483 9.975022 13.459733 7.382064 8.796500 29 C 6.277298 9.418551 12.211543 6.036938 8.005017 30 C 6.748448 10.301272 13.393914 7.206395 8.916879 31 C 8.171240 11.689604 14.646409 8.435231 10.171787 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111954 37 H 3.909479 4.667874 7.042321 3.831150 5.900324 38 H 5.131473 4.526946 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180636 2.589067 4.749569 5.408295 42 H 5.648137 2.990562 5.848294 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586722 44 H 7.925309 5.990111 6.566872 4.655658 3.121571 45 H 4.421453 8.664851 12.603463 6.928712 7.922323 46 H 4.892313 7.451876 10.081781 3.977680 6.233404 47 H 6.760437 10.823889 14.448624 8.405978 9.670290 48 H 7.097881 9.900874 12.327863 6.218376 8.362541 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926589 13.013911 0.000000 10 C 3.206092 2.955353 4.401927 10.343949 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578124 2.420345 3.594050 10.431953 1.543457 13 C 4.636087 3.281087 4.147203 11.760151 1.526418 14 C 2.980689 5.377076 6.881297 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245451 12.876861 2.557954 17 C 5.434110 3.598614 4.517766 12.113402 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389745 19 C 6.826809 4.960226 4.705508 14.159715 3.846174 20 C 6.768903 4.565714 4.953677 13.457320 3.829718 21 C 6.083201 2.197313 1.321075 12.483437 3.520755 22 C 2.309340 6.452524 7.902713 7.752305 4.739246 23 C 7.345143 5.140580 5.021294 14.397187 4.310287 24 C 2.448478 6.838355 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076892 4.057655 26 C 3.734519 7.966527 9.785634 4.820134 6.773412 27 C 2.820505 6.748576 8.843652 4.820528 5.594306 28 C 4.865264 8.865831 10.773462 3.501909 7.877763 29 C 4.201956 7.785076 9.922374 3.501764 6.885878 30 C 5.056011 8.788090 10.840032 2.586259 7.930623 31 C 6.448483 9.941467 12.019010 1.159561 9.250390 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017798 2.715225 4.196071 9.464418 2.150590 34 H 3.977657 3.295389 3.911184 11.033750 2.194109 35 H 2.727813 5.317392 7.084552 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219194 6.383880 7.831075 10.051021 3.485416 38 H 3.790003 2.022842 4.123776 9.716370 1.926985 39 H 5.191652 3.547489 4.891100 11.394724 2.708173 40 H 7.568697 5.763567 5.187537 15.010766 4.704404 41 H 7.498564 5.172979 5.592716 13.845727 4.699414 42 H 6.386684 3.221632 2.148601 13.040657 3.915748 43 H 3.348696 7.281801 8.626855 7.722536 5.747004 44 H 7.239504 2.096557 2.144253 12.324720 4.891243 45 H 4.094887 8.304321 9.957574 5.620081 7.044957 46 H 2.438862 6.064759 8.217648 5.637022 4.838462 47 H 5.828488 9.780643 11.619476 3.483735 8.844221 48 H 4.828515 7.984492 10.186921 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993839 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148079 6.641869 8.275830 6.581778 4.716048 27 C 5.193603 5.855040 7.017632 5.293052 4.109041 28 C 7.334701 7.787173 9.377773 7.640233 5.960083 29 C 6.551965 7.125552 8.283552 6.557383 5.490749 30 C 7.512257 8.002918 9.385556 7.633564 6.287920 31 C 8.883956 9.332417 10.683371 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773778 8.533719 6.910388 4.843384 46 H 4.539677 5.299279 6.185970 4.506503 3.701972 47 H 8.272092 8.666202 10.353240 8.623266 6.853545 48 H 7.011936 7.589971 8.540403 6.864716 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182261 6.836477 4.138224 4.804113 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083484 25 C 4.525717 4.135698 7.347301 5.119576 4.766328 26 C 9.090071 9.062550 2.502876 10.450991 10.430042 27 C 8.091672 7.500130 2.474412 9.379047 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407519 8.662804 3.750553 10.676339 10.014051 30 C 10.429317 9.877559 4.258803 11.740253 11.245351 31 C 11.772182 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782475 4.044920 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695437 7.065720 4.017386 5.210511 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648678 8.085244 5.858488 5.160899 45 H 9.206327 9.448680 2.733147 10.574225 10.794304 46 H 7.338037 6.552476 2.660212 8.576795 7.901075 47 H 11.206760 11.074432 4.640932 12.568361 12.452171 48 H 9.750068 8.750503 4.615133 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896169 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202362 8.122373 0.000000 26 C 8.912016 3.017935 11.033318 1.399095 9.211193 27 C 8.140965 3.764920 9.692030 1.398718 8.031374 28 C 9.995255 4.397660 12.129704 2.417545 10.091977 29 C 9.311928 4.943820 10.918197 2.418290 9.023427 30 C 10.180756 5.202235 12.081994 2.792497 10.010077 31 C 11.435989 6.605465 13.346897 4.219194 11.123343 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661789 3.880025 34 H 2.642349 4.406187 5.187507 5.937283 4.126707 35 H 6.316050 4.846365 5.701782 4.825975 6.494116 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329514 7.510075 38 H 3.744431 5.590372 5.040451 5.599357 3.221508 39 H 4.668129 7.182935 3.363000 7.318868 4.213460 40 H 4.589901 8.502855 2.156405 9.959575 5.817654 41 H 5.635225 9.353976 2.137014 9.740752 5.274186 42 H 1.077115 6.822262 4.895850 8.238256 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504362 5.727430 8.732393 1.077059 45 H 9.000738 2.719392 11.276762 2.156605 9.518159 46 H 7.564454 4.027196 8.791897 2.139454 7.352885 47 H 10.826354 5.055561 13.115511 3.397027 10.980805 48 H 9.685551 5.882181 11.069363 3.398071 9.184642 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702829 5.015479 6.812534 6.246691 7.051495 34 H 6.926109 6.455730 8.163721 7.767730 8.539670 35 H 6.178037 4.575522 7.103513 5.757180 6.927188 36 H 7.653879 6.268794 8.694724 7.498270 8.630452 37 H 6.517010 5.459045 7.590396 6.699644 7.673564 38 H 6.893157 5.304391 7.759146 6.382731 7.540169 39 H 8.694830 6.926222 9.576349 7.996868 9.269806 40 H 11.122582 10.212831 12.353139 11.537420 12.547658 41 H 11.112822 9.388616 12.037280 10.458560 11.743537 42 H 9.189127 8.637093 10.351256 9.863147 10.662426 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824021 8.501932 10.603467 9.386300 10.405869 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369741 3.318823 0.000000 34 H 9.909646 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970895 2.478217 4.894753 4.821677 1.768294 38 H 8.712996 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278373 4.487961 4.651814 3.448698 40 H 13.900912 4.516142 6.118426 4.701626 6.456240 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963645 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596220 5.166086 5.904498 44 H 11.431870 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834553 5.859160 6.894191 6.664330 46 H 4.584628 5.546046 4.577560 5.998564 3.685748 47 H 2.667699 8.937589 7.673757 8.976692 8.130994 48 H 2.667345 8.015179 6.766100 8.330141 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337565 4.233711 43 H 6.830314 5.665800 6.565454 8.234396 9.341076 44 H 7.102098 8.264601 3.738402 4.569288 6.585291 45 H 7.989399 6.769438 7.382054 9.192558 11.158768 46 H 5.410855 4.803429 4.449015 5.924444 9.460432 47 H 9.689969 8.521336 8.766931 10.624885 13.251715 48 H 7.718200 7.075918 6.508073 7.981014 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392853 7.468758 0.000000 44 H 5.468507 4.156261 9.291873 0.000000 45 H 11.550447 9.158563 2.244479 10.208102 0.000000 46 H 8.378219 8.119791 4.776444 7.796074 4.282053 47 H 13.082083 11.137526 4.688972 11.499883 2.448325 48 H 10.402001 10.321813 6.323699 9.439477 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194935733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796772486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2308 1772. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003340 -0.000002021 2 9 0.000000399 -0.000003348 -0.000000827 3 9 0.000000116 0.000000002 -0.000000525 4 8 -0.000000241 0.000001369 0.000000626 5 7 -0.000000472 -0.000001737 0.000003029 6 7 0.000000325 0.000000099 -0.000001388 7 7 -0.000001054 -0.000000409 0.000003788 8 7 -0.000001194 -0.000002449 0.000004805 9 7 -0.000000452 0.000004822 0.000000394 10 6 0.000000022 -0.000000285 0.000000020 11 6 0.000000435 -0.000000612 -0.000001843 12 6 -0.000000182 -0.000001809 0.000001333 13 6 0.000000046 -0.000000212 -0.000000128 14 6 0.000000607 0.000001014 -0.000003089 15 6 0.000000434 -0.000000975 -0.000001721 16 6 0.000000231 -0.000001731 -0.000000547 17 6 -0.000000119 0.000001399 0.000000158 18 6 0.000000345 -0.000000678 -0.000001365 19 6 0.000000275 -0.000001711 -0.000000685 20 6 -0.000000108 0.000001498 0.000000020 21 6 -0.000000469 -0.000002765 0.000003748 22 6 0.000000523 -0.000002417 -0.000001665 23 6 0.000000086 -0.000000066 -0.000000400 24 6 0.000000173 0.000000490 -0.000000984 25 6 -0.000000831 -0.000000168 0.000005473 26 6 0.000000200 -0.000000188 -0.000001037 27 6 -0.000000049 0.000002320 -0.000000549 28 6 0.000000072 0.000000893 -0.000000576 29 6 -0.000000282 0.000003448 -0.000000281 30 6 -0.000000184 0.000002734 -0.000000245 31 6 -0.000000064 0.000003954 -0.000000016 32 1 0.000000639 -0.000001820 -0.000002378 33 1 -0.000000251 -0.000001627 0.000001649 34 1 0.000000044 -0.000003160 0.000000783 35 1 0.000000418 0.000002201 -0.000002589 36 1 0.000000605 0.000001333 -0.000003185 37 1 0.000000914 0.000000721 -0.000004424 38 1 -0.000000515 0.000001434 0.000001902 39 1 -0.000000274 0.000002605 0.000000468 40 1 0.000000415 -0.000002927 -0.000001015 41 1 -0.000000237 0.000002759 0.000000237 42 1 -0.000000384 -0.000004205 0.000003085 43 1 0.000000590 -0.000003400 -0.000001685 44 1 -0.000001391 0.000000414 0.000006204 45 1 0.000000406 -0.000001593 -0.000001351 46 1 -0.000000061 0.000002865 -0.000000548 47 1 0.000000150 0.000000380 -0.000000718 48 1 -0.000000330 0.000004874 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000033 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= 3.50D-11 DEPred=-4.95D-12 R=-7.07D+00 Trust test=-7.07D+00 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.93992251D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.575428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599838 2 9 0 -3.557521 -0.954968 1.730057 3 9 0 -6.923280 -0.957159 -1.512506 4 8 0 -0.782783 0.322842 -1.210377 5 7 0 -2.190310 1.985950 0.815413 6 7 0 1.565142 -1.041408 0.233789 7 7 0 -1.982456 2.729215 -0.292469 8 7 0 -3.806091 3.454691 0.810836 9 7 0 8.666805 0.761345 -1.745553 10 6 0 -1.503948 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272752 12 6 0 -1.380801 0.813992 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470790 -0.935639 15 6 0 0.493390 -1.361060 0.887091 16 6 0 -3.929600 -0.772994 0.443071 17 6 0 -3.407211 -0.213507 -1.795957 18 6 0 2.658290 -0.932641 1.062049 19 6 0 -5.260553 -0.968902 0.133982 20 6 0 -4.733965 -0.399595 -2.159410 21 6 0 -3.286107 2.421691 1.449401 22 6 0 2.398953 -1.179842 2.382894 23 6 0 -5.637169 -0.774497 -1.182765 24 6 0 3.955672 -0.572924 0.480647 25 6 0 -2.976474 3.597025 -0.247309 26 6 0 5.120961 -0.529023 1.253720 27 6 0 4.036780 -0.265070 -0.881359 28 6 0 6.332988 -0.185528 0.687573 29 6 0 5.244113 0.079048 -1.459193 30 6 0 6.400926 0.121002 -0.675745 31 6 0 7.650914 0.474435 -1.265730 32 1 0 -1.516424 -1.984727 1.025778 33 1 0 -0.338447 1.115716 1.144996 34 1 0 -1.705063 0.377082 1.998843 35 1 0 -0.101381 -2.047754 -1.676949 36 1 0 -1.756110 -2.607118 -1.386237 37 1 0 -0.393852 -3.444480 -0.632688 38 1 0 -1.026628 1.259002 -1.300812 39 1 0 -2.679437 0.074240 -2.539686 40 1 0 -5.971771 -1.258458 0.891820 41 1 0 -5.066953 -0.258611 -3.176642 42 1 0 -3.653570 1.968076 2.354597 43 1 0 3.073659 -1.158544 3.221166 44 1 0 -3.098459 4.356341 -1.001374 45 1 0 5.086122 -0.769482 2.306680 46 1 0 3.136952 -0.299111 -1.476899 47 1 0 7.227881 -0.155279 1.291832 48 1 0 5.297887 0.315972 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941244 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858662 7 N 5.852334 4.488278 6.284074 2.841197 1.350203 8 N 7.008613 4.511303 5.880409 4.799394 2.183568 9 N 9.328523 12.824186 15.686247 9.474883 11.222083 10 C 3.786705 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543429 2.883902 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977166 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251643 9.921463 4.310585 5.664621 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583729 21 C 5.785901 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029224 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066703 5.110275 6.665808 25 C 6.972064 4.996822 6.157807 4.057100 2.083985 26 C 4.692450 8.701975 12.365235 6.453808 7.744151 27 C 4.963109 8.060326 11.000011 4.866423 6.835405 28 C 6.063483 9.975018 13.459733 7.382063 8.796492 29 C 6.277298 9.418560 12.211553 6.036955 8.005046 30 C 6.748449 10.301275 13.393919 7.206403 8.916889 31 C 8.171240 11.689608 14.646416 8.435241 10.171800 32 H 2.788484 2.392172 6.060765 3.295982 4.032946 33 H 3.236945 3.872011 7.397240 2.524652 2.072517 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974613 6.910481 2.510323 5.181337 36 H 4.820733 3.960551 5.425675 3.092403 5.111953 37 H 3.909482 4.667872 7.042321 3.831149 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298856 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586718 44 H 7.925306 5.990114 6.566872 4.655659 3.121571 45 H 4.421452 8.664840 12.603458 6.928701 7.922294 46 H 4.892315 7.451891 10.081794 3.977710 6.233451 47 H 6.760436 10.823882 14.448622 8.405973 9.670271 48 H 7.097882 9.900887 12.327877 6.218400 8.362583 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028374 2.251498 0.000000 9 N 7.589554 10.926607 13.013930 0.000000 10 C 3.206095 2.955353 4.401925 10.343956 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431963 1.543457 13 C 4.636090 3.281087 4.147199 11.760158 1.526418 14 C 2.980687 5.377075 6.881295 10.012012 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245448 12.876867 2.557954 17 C 5.434113 3.598612 4.517760 12.113411 2.540567 18 C 1.375796 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960226 4.705504 14.159722 3.846174 20 C 6.768905 4.565712 4.953669 13.457329 3.829719 21 C 6.083205 2.197313 1.321075 12.483452 3.520754 22 C 2.309340 6.452521 7.902710 7.752306 4.739244 23 C 7.345145 5.140579 5.021288 14.397195 4.310287 24 C 2.448479 6.838362 8.750753 5.378756 5.505763 25 C 6.509439 1.320305 1.352107 12.076911 4.057656 26 C 3.734520 7.966514 9.785621 4.820135 6.773408 27 C 2.820505 6.748609 8.843685 4.820529 5.594320 28 C 4.865265 8.865823 10.773454 3.501910 7.877761 29 C 4.201956 7.785110 9.922409 3.501764 6.885891 30 C 5.056011 8.788104 10.840046 2.586259 7.930629 31 C 6.448484 9.941483 12.019027 1.159561 9.250397 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017802 2.715225 4.196072 9.464429 2.150590 34 H 3.977659 3.295388 3.911184 11.033758 2.194109 35 H 2.727812 5.317392 7.084550 9.207434 2.809683 36 H 4.013310 5.451973 6.765729 10.959599 2.750762 37 H 3.219192 6.383880 7.831073 10.051017 3.485416 38 H 3.790008 2.022842 4.123775 9.716383 1.926985 39 H 5.191656 3.547486 4.891094 11.394734 2.708173 40 H 7.568698 5.763567 5.187534 15.010771 4.704404 41 H 7.498567 5.172976 5.592707 13.845737 4.699414 42 H 6.386687 3.221632 2.148601 13.040670 3.915747 43 H 3.348696 7.281799 8.626852 7.722536 5.747002 44 H 7.239509 2.096557 2.144254 12.324741 4.891244 45 H 4.094889 8.304291 9.957542 5.620081 7.044947 46 H 2.438861 6.064814 8.217701 5.637022 4.838484 47 H 5.828489 9.780624 11.619456 3.483735 8.844216 48 H 4.828515 7.984543 10.186973 3.483564 7.229479 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544062 6.993841 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641858 8.275827 6.581785 4.716048 27 C 5.193603 5.855062 7.017644 5.293042 4.109041 28 C 7.334703 7.787166 9.377772 7.640239 5.960083 29 C 6.551965 7.125572 8.283564 6.557374 5.490749 30 C 7.512258 8.002925 9.385562 7.633563 6.287921 31 C 8.883958 9.332426 10.683378 8.931430 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230441 5.516702 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011160 45 H 6.334656 6.773755 8.533711 6.910402 4.843386 46 H 4.539677 5.299316 6.185989 4.506484 3.701973 47 H 8.272094 8.666189 10.353236 8.623276 6.853546 48 H 7.011937 7.590002 8.540420 6.864702 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182258 6.836479 4.138222 4.804109 22 C 6.631668 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231240 9.083487 25 C 4.525719 4.135697 7.347303 5.119578 4.766327 26 C 9.090068 9.062548 2.502876 10.450987 10.430042 27 C 8.091682 7.500143 2.474412 9.379056 8.864394 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407529 8.662817 3.750553 10.676349 10.014063 30 C 10.429322 9.877566 4.258804 11.740258 11.245358 31 C 11.772187 11.092183 5.685482 13.067073 12.447804 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630851 5.440120 5.704020 34 H 2.948163 4.200786 4.651001 4.234488 5.202744 35 H 4.557934 3.782477 4.044919 5.573190 4.940651 36 H 3.381485 2.936559 5.318356 4.156433 3.786631 37 H 4.560221 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842644 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065722 4.017383 5.210507 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393264 4.648677 8.085246 5.858490 5.160897 45 H 9.206318 9.448674 2.733147 10.574217 10.794298 46 H 7.338052 6.552495 2.660212 8.576809 7.901092 47 H 11.206755 11.074430 4.640932 12.568356 12.452169 48 H 9.750082 8.750521 4.615134 10.960481 10.063515 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761451 8.800993 0.000000 24 C 7.896174 2.531850 9.738078 0.000000 25 C 2.087128 7.657130 5.202363 8.122379 0.000000 26 C 8.912002 3.017934 11.033316 1.399095 9.211179 27 C 8.140994 3.764921 9.692040 1.398718 8.031409 28 C 9.995247 4.397659 12.129704 2.417546 10.091967 29 C 9.311957 4.943821 10.918207 2.418290 9.023463 30 C 10.180767 5.202235 12.082000 2.792498 10.010091 31 C 11.436003 6.605466 13.346904 4.219195 11.123360 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780917 6.088336 4.661794 3.880025 34 H 2.642349 4.406184 5.187506 5.937285 4.126708 35 H 6.316049 4.846366 5.701784 4.825974 6.494117 36 H 5.972491 5.788611 4.296803 6.344105 6.424783 37 H 6.863832 4.692769 5.909633 5.329513 7.510076 38 H 3.744431 5.590371 5.040451 5.599363 3.221509 39 H 4.668125 7.182935 3.363000 7.318873 4.213459 40 H 4.589901 8.502853 2.156405 9.959576 5.817657 41 H 5.635220 9.353976 2.137014 9.740756 5.274184 42 H 1.077115 6.822259 4.895846 8.238260 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504359 5.727430 8.732400 1.077059 45 H 9.000707 2.719389 11.276755 2.156605 9.518125 46 H 7.564501 4.027198 8.791911 2.139454 7.352941 47 H 10.826335 5.055560 13.115508 3.397028 10.980783 48 H 9.685595 5.882183 11.069378 3.398071 9.184696 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702817 5.015505 6.812527 6.246716 7.051503 34 H 6.926098 6.455748 8.163714 7.767747 8.539676 35 H 6.178043 4.575511 7.103518 5.757171 6.927187 36 H 7.653885 6.268785 8.694729 7.498262 8.630451 37 H 6.517022 5.459028 7.590404 6.699627 7.673560 38 H 6.893150 5.304416 7.759143 6.382756 7.540180 39 H 8.694829 6.926236 9.576351 7.996883 9.269814 40 H 11.122578 10.212839 12.353137 11.537428 12.547661 41 H 11.112822 9.388627 12.037283 10.458572 11.743545 42 H 9.189114 8.637119 10.351248 9.863173 10.662436 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824006 8.501968 10.603458 9.386338 10.405885 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369751 3.318824 0.000000 34 H 9.909653 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970891 2.478216 4.894754 4.821677 1.768294 38 H 8.713008 4.021778 2.544818 3.482209 3.454301 39 H 10.416298 4.278373 4.487960 4.651813 3.448702 40 H 13.900917 4.516141 6.118427 4.701626 6.456240 41 H 12.881502 5.765940 6.551649 6.204197 5.486986 42 H 11.963657 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596216 5.166082 5.904499 44 H 11.431889 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834555 5.859132 6.894169 6.664343 46 H 4.584628 5.546044 4.577605 5.998594 3.685726 47 H 2.667700 8.937591 7.673741 8.976679 8.131003 48 H 2.667345 8.015178 6.766135 8.330166 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337561 4.233710 43 H 6.830315 5.665803 6.565452 8.234396 9.341072 44 H 7.102097 8.264602 3.738403 4.569286 6.585293 45 H 7.989411 6.769461 7.382036 9.192553 11.158760 46 H 5.410839 4.803396 4.449058 5.924465 9.460445 47 H 9.689978 8.521351 8.766921 10.624884 13.251710 48 H 7.718187 7.075892 6.508109 7.981034 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468505 4.156261 9.291869 0.000000 45 H 11.550443 9.158533 2.244474 10.208068 0.000000 46 H 8.378235 8.119833 4.776447 7.796134 4.282053 47 H 13.082082 11.137507 4.688969 11.499861 2.448324 48 H 10.402018 10.321852 6.323701 9.439536 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192360972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794197729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 4.38D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1652 1498. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000632 -0.000003093 -0.000001997 2 9 0.000000406 -0.000003332 -0.000000818 3 9 0.000000095 0.000000001 -0.000000541 4 8 -0.000000214 0.000001392 0.000000639 5 7 -0.000000682 -0.000001694 0.000002934 6 7 0.000000201 0.000000189 -0.000001415 7 7 -0.000000557 0.000000091 0.000004161 8 7 -0.000000606 -0.000001815 0.000005506 9 7 -0.000000360 0.000004851 0.000000359 10 6 -0.000000013 -0.000000293 0.000000045 11 6 0.000000478 -0.000000666 -0.000001873 12 6 -0.000000132 -0.000001841 0.000001356 13 6 0.000000038 -0.000000233 -0.000000098 14 6 0.000000598 0.000001045 -0.000003079 15 6 0.000000488 -0.000001163 -0.000001765 16 6 0.000000277 -0.000001727 -0.000000580 17 6 -0.000000140 0.000001397 0.000000133 18 6 0.000000336 -0.000000592 -0.000001328 19 6 0.000000222 -0.000001711 -0.000000711 20 6 -0.000000081 0.000001505 0.000000009 21 6 -0.000000774 -0.000003099 0.000003498 22 6 0.000000523 -0.000002622 -0.000001636 23 6 0.000000111 -0.000000068 -0.000000353 24 6 0.000000182 0.000000521 -0.000000998 25 6 -0.000001454 -0.000001050 0.000004747 26 6 0.000000292 -0.000000211 -0.000001012 27 6 -0.000000004 0.000002373 -0.000000611 28 6 0.000000116 0.000000935 -0.000000842 29 6 -0.000000040 0.000003493 -0.000000168 30 6 -0.000000066 0.000002771 -0.000000297 31 6 -0.000000525 0.000003823 0.000000186 32 1 0.000000629 -0.000001800 -0.000002375 33 1 -0.000000247 -0.000001634 0.000001645 34 1 0.000000039 -0.000003160 0.000000789 35 1 0.000000409 0.000002194 -0.000002586 36 1 0.000000603 0.000001328 -0.000003190 37 1 0.000000917 0.000000723 -0.000004424 38 1 -0.000000494 0.000001426 0.000001892 39 1 -0.000000280 0.000002592 0.000000466 40 1 0.000000423 -0.000002922 -0.000001007 41 1 -0.000000237 0.000002752 0.000000241 42 1 -0.000000389 -0.000004198 0.000003045 43 1 0.000000608 -0.000003426 -0.000001680 44 1 -0.000001372 0.000000458 0.000006224 45 1 0.000000393 -0.000001644 -0.000001345 46 1 -0.000000095 0.000002899 -0.000000543 47 1 0.000000114 0.000000332 -0.000000723 48 1 -0.000000367 0.000004901 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000060 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.18D-11 DEPred=-6.58D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.06994873D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 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2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00001 -0.00001 -3.13050 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00001 0.00001 1.97091 D14 -2.23654 0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 0.00000 0.00000 0.00001 0.00001 -0.16937 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00001 -0.00001 -3.01607 D19 0.13198 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 0.00000 0.00000 0.00001 0.00001 -0.00462 D21 3.13132 0.00000 0.00000 0.00001 0.00001 3.13132 D22 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00001 0.00001 0.01708 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 -0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 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0.00002 0.00002 -2.27490 D66 0.87273 0.00000 0.00000 0.00002 0.00002 0.87275 D67 -0.18634 0.00000 0.00000 0.00002 0.00002 -0.18632 D68 2.96131 0.00000 0.00000 0.00002 0.00002 2.96132 D69 0.00563 0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D73 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 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0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00001 -0.00001 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000458 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.913180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564558 2.599856 2 9 0 -3.557526 -0.954933 1.730067 3 9 0 -6.923277 -0.957166 -1.512505 4 8 0 -0.782775 0.322814 -1.210382 5 7 0 -2.190297 1.985956 0.815384 6 7 0 1.565137 -1.041410 0.233806 7 7 0 -1.982439 2.729205 -0.292507 8 7 0 -3.806064 3.454713 0.810794 9 7 0 8.666776 0.761399 -1.745558 10 6 0 -1.503944 -0.181649 -0.113381 11 6 0 -0.863047 -1.543073 0.272773 12 6 0 -1.380793 0.813998 1.059556 13 6 0 -2.968586 -0.394126 -0.487053 14 6 0 -0.774480 -2.470815 -0.935605 15 6 0 0.493387 -1.361065 0.887110 16 6 0 -3.929601 -0.772980 0.443077 17 6 0 -3.407203 -0.213538 -1.795960 18 6 0 2.658288 -0.932647 1.062061 19 6 0 -5.260554 -0.968886 0.133988 20 6 0 -4.733957 -0.399627 -2.159413 21 6 0 -3.286089 2.421714 1.449369 22 6 0 2.398956 -1.179852 2.382906 23 6 0 -5.637165 -0.774505 -1.182764 24 6 0 3.955665 -0.572923 0.480655 25 6 0 -2.976453 3.597020 -0.247359 26 6 0 5.120979 -0.529139 1.253696 27 6 0 4.036742 -0.264942 -0.881324 28 6 0 6.333001 -0.185631 0.687547 29 6 0 5.244070 0.079190 -1.459161 30 6 0 6.400907 0.121030 -0.675744 31 6 0 7.650889 0.474477 -1.265732 32 1 0 -1.516431 -1.984720 1.025805 33 1 0 -0.338438 1.115718 1.144979 34 1 0 -1.705058 0.377102 1.998837 35 1 0 -0.101388 -2.047791 -1.676921 36 1 0 -1.756118 -2.607148 -1.386199 37 1 0 -0.393860 -3.444502 -0.632639 38 1 0 -1.026617 1.258974 -1.300830 39 1 0 -2.679425 0.074191 -2.539693 40 1 0 -5.971775 -1.258425 0.891830 41 1 0 -5.066942 -0.258660 -3.176649 42 1 0 -3.653554 1.968113 2.354572 43 1 0 3.073664 -1.158550 3.221177 44 1 0 -3.098433 4.356328 -1.001434 45 1 0 5.086163 -0.769708 2.306632 46 1 0 3.136895 -0.298896 -1.476840 47 1 0 7.227913 -0.155474 1.291780 48 1 0 5.297820 0.316214 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941262 3.369686 6.040044 2.975044 0.000000 6 N 2.557699 5.337410 8.666595 3.075626 4.858648 7 N 5.852352 4.488271 6.284075 2.841198 1.350203 8 N 7.008630 4.511298 5.880426 4.799398 2.183568 9 N 9.328522 12.824169 15.686221 9.474850 11.222032 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384895 3.809207 12 C 3.543446 2.883897 6.361733 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141141 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290670 16 C 5.210133 1.351995 3.580547 3.719839 3.282608 17 C 6.197002 3.606263 3.605012 2.741932 3.624603 18 C 2.533484 6.251645 9.921460 4.310579 5.664616 19 C 6.520864 2.334089 2.340026 4.850395 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583735 21 C 5.785919 3.399149 5.780888 4.212628 1.338873 22 C 1.710330 5.996371 10.105832 5.029229 5.791435 23 C 7.462260 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625943 11.066694 5.110261 6.665790 25 C 6.972082 4.996812 6.157810 4.057100 2.083985 26 C 4.692453 8.701992 12.365240 6.453822 7.744197 27 C 4.963105 8.060294 10.999981 4.866362 6.835304 28 C 6.063484 9.975028 13.459733 7.382067 8.796519 29 C 6.277296 9.418528 12.211519 6.036895 8.004944 30 C 6.748448 10.301262 13.393900 7.206376 8.916850 31 C 8.171239 11.689593 14.646393 8.435210 10.171754 32 H 2.788484 2.392177 6.060765 3.295982 4.032944 33 H 3.236964 3.872008 7.397241 2.524651 2.072518 34 H 3.184662 2.297431 6.429588 3.339557 2.055341 35 H 4.386739 4.974615 6.910475 2.510322 5.181336 36 H 4.820727 3.960555 5.425673 3.092407 5.111955 37 H 3.909469 4.667881 7.042321 3.831150 5.900324 38 H 5.131483 4.526944 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892381 40 H 6.938885 2.573587 2.603256 5.817675 4.983114 41 H 8.298860 5.180636 2.589067 4.749568 5.408300 42 H 5.648150 2.990556 5.848302 4.863875 2.123803 43 H 2.442528 6.799820 11.062872 6.058488 6.586732 44 H 7.925323 5.990105 6.566875 4.655660 3.121571 45 H 4.421455 8.664877 12.603476 6.928740 7.922398 46 H 4.892309 7.451838 10.081748 3.977604 6.233283 47 H 6.760439 10.823905 14.448630 8.405992 9.670334 48 H 7.097878 9.900839 12.327829 6.218315 8.362432 6 7 8 9 10 6 N 0.000000 7 N 5.203829 0.000000 8 N 7.028359 2.251498 0.000000 9 N 7.589551 10.926546 13.013862 0.000000 10 C 3.206086 2.955353 4.401929 10.343930 0.000000 11 C 2.479771 4.452520 5.824832 10.010084 1.553492 12 C 3.578114 2.420345 3.594050 10.431926 1.543457 13 C 4.636082 3.281087 4.147209 11.760133 1.526418 14 C 2.980692 5.377076 6.881300 10.012020 2.539380 15 C 1.295235 4.924583 6.456223 8.845342 2.526130 16 C 5.505270 4.074042 4.245452 12.876846 2.557954 17 C 5.434103 3.598618 4.517778 12.113381 2.540567 18 C 1.375796 6.064682 7.816643 6.845030 4.389743 19 C 6.826806 4.960223 4.705512 14.159700 3.846174 20 C 6.768897 4.565717 4.953690 13.457299 3.829718 21 C 6.083191 2.197313 1.321075 12.483396 3.520756 22 C 2.309341 6.452533 7.902721 7.752305 4.739250 23 C 7.345139 5.140580 5.021304 14.397169 4.310287 24 C 2.448477 6.838341 8.750730 5.378755 5.505753 25 C 6.509423 1.320305 1.352107 12.076843 4.057656 26 C 3.734516 7.966561 9.785670 4.820134 6.773423 27 C 2.820505 6.748493 8.843568 4.820528 5.594272 28 C 4.865261 8.865851 10.773483 3.501909 7.877767 29 C 4.201955 7.784992 9.922287 3.501764 6.885845 30 C 5.056009 8.788057 10.839995 2.586259 7.930608 31 C 6.448481 9.941428 12.018966 1.159561 9.250373 32 H 3.318608 4.916930 5.905597 10.905014 2.132830 33 H 3.017786 2.715225 4.196070 9.464387 2.150590 34 H 3.977648 3.295389 3.911184 11.033727 2.194109 35 H 2.727817 5.317391 7.084554 9.207441 2.809681 36 H 4.013313 5.451976 6.765738 10.959606 2.750764 37 H 3.219200 6.383880 7.831078 10.051036 3.485416 38 H 3.789994 2.022842 4.123779 9.716338 1.926985 39 H 5.191644 3.547496 4.891115 11.394700 2.708173 40 H 7.568694 5.763562 5.187537 15.010753 4.704403 41 H 7.498557 5.172984 5.592732 13.845705 4.699414 42 H 6.386674 3.221632 2.148601 13.040619 3.915749 43 H 3.348696 7.281812 8.626864 7.722536 5.747009 44 H 7.239494 2.096557 2.144253 12.324665 4.891244 45 H 4.094882 8.304400 9.957658 5.620082 7.044984 46 H 2.438864 6.064620 8.217513 5.637023 4.838404 47 H 5.828484 9.780692 11.619529 3.483734 8.844235 48 H 4.828515 7.984365 10.186790 3.483564 7.229413 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649128 1.392205 3.573058 4.871374 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850225 5.816256 20 C 4.712424 4.803993 2.431738 4.633032 6.126238 21 C 4.793228 2.523263 3.432127 5.994424 5.376801 22 C 3.901955 4.473611 6.137144 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155993 6.497084 24 C 4.919797 5.544048 6.993832 5.289807 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157062 26 C 6.148076 6.641893 8.275838 6.581761 4.716046 27 C 5.193601 5.854982 7.017603 5.293078 4.109040 28 C 7.334698 7.787186 9.377776 7.640221 5.960081 29 C 6.551963 7.125496 8.283522 6.557406 5.490748 30 C 7.512254 8.002895 9.385542 7.633568 6.287918 31 C 8.883953 9.332391 10.683355 8.931437 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893259 4.193752 3.015016 35 H 2.153178 4.161132 3.517274 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718163 3.897223 2.125150 3.560755 4.885660 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587572 5.716967 3.413997 5.323640 6.974718 42 H 4.944617 2.859107 3.758216 6.230442 5.516701 43 H 4.933421 5.329703 7.130505 5.814558 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334649 6.773836 8.533740 6.910355 4.843381 46 H 4.539676 5.299183 6.185923 4.506552 3.701971 47 H 8.272089 8.666235 10.353251 8.623244 6.853543 48 H 7.011935 7.589890 8.540361 6.864753 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743558 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410689 4.182270 6.836473 4.138226 4.804122 22 C 6.631676 7.218599 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887893 7.715177 1.466500 9.231233 9.083475 25 C 4.525715 4.135705 7.347297 5.119575 4.766335 26 C 9.090080 9.062554 2.502876 10.450998 10.430045 27 C 8.091648 7.500101 2.474411 9.379025 8.864356 28 C 10.282303 10.051873 3.768529 11.633161 11.429284 29 C 9.407494 8.662773 3.750552 10.676316 10.014022 30 C 10.429306 9.877542 4.258803 11.740242 11.245335 31 C 11.772168 11.092155 5.685480 13.067054 12.447776 32 H 2.762477 3.830726 4.305398 3.980668 4.796938 33 H 4.117803 4.453466 3.630846 5.440120 5.704022 34 H 2.948164 4.200790 4.650998 4.234490 5.202747 35 H 4.557932 3.782468 4.044920 5.573188 4.940642 36 H 3.381487 2.936555 5.318356 4.156434 3.786626 37 H 4.560225 4.568662 4.300817 5.513719 5.517131 38 H 3.949350 2.842645 4.895404 4.994827 4.151204 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353149 4.695445 7.065716 4.017389 5.210520 43 H 7.544019 8.250233 2.210283 8.889652 9.512395 44 H 5.393260 4.648686 8.085240 5.858487 5.160907 45 H 9.206349 9.448696 2.733146 10.574243 10.794317 46 H 7.337997 6.552429 2.660210 8.576759 7.901035 47 H 11.206772 11.074439 4.640931 12.568371 12.452176 48 H 9.750031 8.750459 4.615133 10.960433 10.063458 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761460 8.800997 0.000000 24 C 7.896155 2.531850 9.738070 0.000000 25 C 2.087129 7.657143 5.202365 8.122358 0.000000 26 C 8.912049 3.017938 11.033322 1.399094 9.211230 27 C 8.140891 3.764917 9.692007 1.398718 8.031287 28 C 9.995275 4.397662 12.129704 2.417545 10.091999 29 C 9.311852 4.943818 10.918171 2.418289 9.023336 30 C 10.180724 5.202235 12.081980 2.792497 10.010041 31 C 11.435952 6.605465 13.346881 4.219194 11.123299 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238352 3.780930 6.088337 4.661777 3.880024 34 H 2.642349 4.406195 5.187509 5.937274 4.126707 35 H 6.316050 4.846363 5.701779 4.825977 6.494116 36 H 5.972496 5.788607 4.296800 6.344106 6.424786 37 H 6.863835 4.692757 5.909633 5.329518 7.510077 38 H 3.744433 5.590379 5.040450 5.599345 3.221510 39 H 4.668139 7.182935 3.363000 7.318858 4.213472 40 H 4.589900 8.502860 2.156405 9.959571 5.817650 41 H 5.635236 9.353977 2.137014 9.740743 5.274197 42 H 1.077115 6.822270 4.895857 8.238243 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440978 44 H 3.128000 8.504372 5.727434 8.732377 1.077059 45 H 9.000816 2.719397 11.276776 2.156605 9.518244 46 H 7.564333 4.027192 8.791860 2.139453 7.352742 47 H 10.826402 5.055565 13.115518 3.397027 10.980859 48 H 9.685437 5.882179 11.069326 3.398071 9.184503 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118211 8.060070 7.492606 8.367419 33 H 5.702860 5.015409 6.812551 6.246626 7.051469 34 H 6.926131 6.455681 8.163734 7.767682 8.539651 35 H 6.178020 4.575548 7.103500 5.757203 6.927192 36 H 7.653864 6.268816 8.694712 7.498291 8.630456 37 H 6.516982 5.459091 7.590375 6.699686 7.673574 38 H 6.893177 5.304329 7.759156 6.382669 7.540143 39 H 8.694832 6.926189 9.576346 7.996834 9.269786 40 H 11.122590 10.212811 12.353143 11.537398 12.547648 41 H 11.112823 9.388589 12.037277 10.458531 11.743520 42 H 9.189158 8.637026 10.351274 9.863078 10.662398 43 H 2.908373 4.307734 4.241360 5.305490 5.281464 44 H 9.824059 8.501840 10.603490 9.386202 10.405830 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369712 3.318823 0.000000 34 H 9.909624 2.561362 1.772647 0.000000 35 H 8.162641 3.051402 4.245834 4.686477 0.000000 36 H 9.899632 2.502525 4.719790 4.512962 1.770743 37 H 8.970908 2.478218 4.894753 4.821676 1.768294 38 H 8.712966 4.021778 2.544818 3.482210 3.454300 39 H 10.416266 4.278370 4.487963 4.651817 3.448690 40 H 13.900900 4.516143 6.118425 4.701626 6.456240 41 H 12.881472 5.765937 6.551651 6.204201 5.486975 42 H 11.963611 4.685916 3.630384 2.540570 6.708078 43 H 6.614387 5.154725 4.596230 5.166094 5.904495 44 H 11.431822 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834546 5.859229 6.894244 6.664299 46 H 4.584629 5.546050 4.577445 5.998484 3.685803 47 H 2.667699 8.937586 7.673797 8.976722 8.130972 48 H 2.667345 8.015183 6.766006 8.330072 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061474 4.608889 2.381232 0.000000 40 H 4.977976 6.181915 5.966545 4.938703 0.000000 41 H 4.436514 6.201553 4.705968 2.493339 4.286115 42 H 6.206984 6.988950 4.556934 5.337574 4.233711 43 H 6.830311 5.665792 6.565461 8.234398 9.341082 44 H 7.102102 8.264603 3.738404 4.569301 6.585287 45 H 7.989368 6.769379 7.382101 9.192573 11.158786 46 H 5.410898 4.803513 4.448906 5.924393 9.460400 47 H 9.689948 8.521298 8.766958 10.624890 13.251726 48 H 7.718233 7.075984 6.507980 7.980965 11.877211 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392855 7.468768 0.000000 44 H 5.468520 4.156261 9.291884 0.000000 45 H 11.550458 9.158636 2.244491 10.208191 0.000000 46 H 8.378180 8.119682 4.776438 7.795924 4.282052 47 H 13.082086 11.137571 4.688978 11.499940 2.448326 48 H 10.401960 10.321710 6.323695 9.439326 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200599230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802435989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 4.98D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 -0.000003551 -0.000002141 2 9 0.000000391 -0.000003350 -0.000000852 3 9 0.000000163 0.000000005 -0.000000485 4 8 -0.000000260 0.000001384 0.000000617 5 7 -0.000000245 -0.000001766 0.000002940 6 7 0.000000490 0.000000079 -0.000001415 7 7 -0.000001263 -0.000000583 0.000003722 8 7 -0.000001557 -0.000002719 0.000004444 9 7 -0.000000427 0.000004811 0.000000360 10 6 0.000000070 -0.000000299 -0.000000026 11 6 0.000000357 -0.000000466 -0.000001788 12 6 -0.000000295 -0.000001736 0.000001308 13 6 0.000000017 -0.000000193 -0.000000250 14 6 0.000000624 0.000000933 -0.000003156 15 6 0.000000296 -0.000000870 -0.000001557 16 6 0.000000134 -0.000001771 -0.000000453 17 6 -0.000000067 0.000001398 0.000000233 18 6 0.000000322 -0.000000810 -0.000001288 19 6 0.000000402 -0.000001699 -0.000000610 20 6 -0.000000170 0.000001476 0.000000051 21 6 -0.000000277 -0.000002629 0.000003913 22 6 0.000000526 -0.000002228 -0.000001651 23 6 0.000000026 -0.000000049 -0.000000549 24 6 0.000000209 0.000000455 -0.000000941 25 6 -0.000000524 0.000000145 0.000005797 26 6 0.000000245 -0.000000169 -0.000001062 27 6 -0.000000051 0.000002334 -0.000000653 28 6 0.000000036 0.000000870 -0.000000525 29 6 -0.000000293 0.000003437 -0.000000240 30 6 -0.000000142 0.000002735 -0.000000310 31 6 -0.000000137 0.000003973 0.000000052 32 1 0.000000673 -0.000001840 -0.000002383 33 1 -0.000000257 -0.000001632 0.000001661 34 1 0.000000044 -0.000003186 0.000000765 35 1 0.000000428 0.000002208 -0.000002588 36 1 0.000000608 0.000001343 -0.000003176 37 1 0.000000906 0.000000718 -0.000004417 38 1 -0.000000536 0.000001419 0.000001921 39 1 -0.000000272 0.000002610 0.000000482 40 1 0.000000389 -0.000002930 -0.000001026 41 1 -0.000000239 0.000002764 0.000000230 42 1 -0.000000397 -0.000004187 0.000003169 43 1 0.000000560 -0.000003360 -0.000001722 44 1 -0.000001397 0.000000395 0.000006191 45 1 0.000000417 -0.000001587 -0.000001356 46 1 -0.000000060 0.000002860 -0.000000541 47 1 0.000000138 0.000000383 -0.000000728 48 1 -0.000000332 0.000004874 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000070 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= -4.77D-11 DEPred=-4.91D-11 R= 9.72D-01 Trust test= 9.72D-01 RLast= 2.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.36463819D-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: 0.69785 0.30215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 -0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 -0.00000 0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 0.00000 2.07561 A47 2.20754 0.00000 -0.00000 0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.162995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599851 2 9 0 -3.557524 -0.954944 1.730064 3 9 0 -6.923278 -0.957164 -1.512505 4 8 0 -0.782778 0.322823 -1.210381 5 7 0 -2.190301 1.985954 0.815393 6 7 0 1.565139 -1.041409 0.233801 7 7 0 -1.982445 2.729208 -0.292496 8 7 0 -3.806077 3.454702 0.810802 9 7 0 8.666784 0.761383 -1.745557 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272767 12 6 0 -1.380795 0.813997 1.059560 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774477 -2.470807 -0.935615 15 6 0 0.493388 -1.361063 0.887105 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407205 -0.213527 -1.795958 18 6 0 2.658289 -0.932646 1.062058 19 6 0 -5.260554 -0.968891 0.133986 20 6 0 -4.733959 -0.399616 -2.159411 21 6 0 -3.286096 2.421706 1.449377 22 6 0 2.398955 -1.179848 2.382903 23 6 0 -5.637166 -0.774502 -1.182764 24 6 0 3.955668 -0.572924 0.480653 25 6 0 -2.976460 3.597022 -0.247344 26 6 0 5.120974 -0.529106 1.253703 27 6 0 4.036753 -0.264980 -0.881334 28 6 0 6.332998 -0.185602 0.687554 29 6 0 5.244083 0.079148 -1.459170 30 6 0 6.400913 0.121021 -0.675744 31 6 0 7.650897 0.474464 -1.265732 32 1 0 -1.516429 -1.984722 1.025797 33 1 0 -0.338441 1.115718 1.144985 34 1 0 -1.705060 0.377097 1.998839 35 1 0 -0.101384 -2.047780 -1.676928 36 1 0 -1.756115 -2.607137 -1.386211 37 1 0 -0.393859 -3.444495 -0.632653 38 1 0 -1.026620 1.258983 -1.300825 39 1 0 -2.679429 0.074207 -2.539690 40 1 0 -5.971774 -1.258436 0.891827 41 1 0 -5.066945 -0.258644 -3.176646 42 1 0 -3.653561 1.968100 2.354577 43 1 0 3.073662 -1.158546 3.221175 44 1 0 -3.098441 4.356332 -1.001417 45 1 0 5.086152 -0.769643 2.306646 46 1 0 3.136911 -0.298959 -1.476856 47 1 0 7.227905 -0.155418 1.291795 48 1 0 5.297840 0.316143 -2.511841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941259 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858653 7 N 5.852349 4.488274 6.284074 2.841198 1.350203 8 N 7.008628 4.511297 5.880413 4.799394 2.183568 9 N 9.328522 12.824174 15.686228 9.474860 11.222047 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445130 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743285 4.157571 7.805651 2.977166 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664618 19 C 6.520862 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583732 21 C 5.785916 3.399150 5.780882 4.212627 1.338873 22 C 1.710330 5.996368 10.105831 5.029228 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066697 5.110266 6.665797 25 C 6.972079 4.996817 6.157809 4.057100 2.083985 26 C 4.692452 8.701988 12.365240 6.453819 7.744185 27 C 4.963106 8.060304 10.999990 4.866380 6.835334 28 C 6.063484 9.975026 13.459733 7.382067 8.796512 29 C 6.277296 9.418537 12.211529 6.036913 8.004974 30 C 6.748448 10.301266 13.393906 7.206384 8.916862 31 C 8.171240 11.689598 14.646399 8.435219 10.171768 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236960 3.872010 7.397241 2.524651 2.072518 34 H 3.184659 2.297433 6.429587 3.339557 2.055341 35 H 4.386739 4.974614 6.910479 2.510323 5.181337 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909472 4.667877 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892377 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648148 2.990556 5.848294 4.863873 2.123803 43 H 2.442527 6.799816 11.062870 6.058487 6.586728 44 H 7.925320 5.990109 6.566873 4.655659 3.121571 45 H 4.421454 8.664867 12.603471 6.928730 7.922369 46 H 4.892310 7.451853 10.081761 3.977635 6.233332 47 H 6.760438 10.823899 14.448628 8.405987 9.670317 48 H 7.097879 9.900853 12.327842 6.218340 8.362476 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589551 10.926564 13.013885 0.000000 10 C 3.206089 2.955353 4.401925 10.343938 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578119 2.420345 3.594050 10.431937 1.543457 13 C 4.636085 3.281086 4.147201 11.760140 1.526418 14 C 2.980690 5.377076 6.881295 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245446 12.876852 2.557954 17 C 5.434107 3.598615 4.517766 12.113390 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960224 4.705503 14.159706 3.846174 20 C 6.768900 4.565714 4.953676 13.457308 3.829718 21 C 6.083196 2.197313 1.321075 12.483414 3.520754 22 C 2.309340 6.452530 7.902720 7.752306 4.739248 23 C 7.345141 5.140579 5.021291 14.397176 4.310287 24 C 2.448478 6.838349 8.750740 5.378755 5.505756 25 C 6.509429 1.320305 1.352107 12.076863 4.057656 26 C 3.734517 7.966549 9.785659 4.820134 6.773419 27 C 2.820504 6.748528 8.843604 4.820528 5.594286 28 C 4.865262 8.865845 10.773478 3.501909 7.877766 29 C 4.201955 7.785027 9.922325 3.501764 6.885858 30 C 5.056009 8.788072 10.840013 2.586259 7.930615 31 C 6.448482 9.941445 12.018987 1.159561 9.250380 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017792 2.715225 4.196072 9.464400 2.150590 34 H 3.977652 3.295389 3.911184 11.033736 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809683 36 H 4.013312 5.451974 6.765730 10.959602 2.750763 37 H 3.219198 6.383880 7.831074 10.051031 3.485416 38 H 3.790000 2.022842 4.123776 9.716352 1.926985 39 H 5.191648 3.547491 4.891102 11.394710 2.708172 40 H 7.568696 5.763564 5.187531 15.010758 4.704404 41 H 7.498561 5.172980 5.592716 13.845714 4.699414 42 H 6.386679 3.221632 2.148601 13.040636 3.915747 43 H 3.348696 7.281808 8.626863 7.722536 5.747007 44 H 7.239500 2.096557 2.144254 12.324688 4.891244 45 H 4.094884 8.304370 9.957629 5.620082 7.044974 46 H 2.438862 6.064677 8.217569 5.637022 4.838427 47 H 5.828486 9.780674 11.619512 3.483735 8.844230 48 H 4.828515 7.984417 10.186845 3.483564 7.229432 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919797 5.544053 6.993835 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148077 6.641884 8.275836 6.581767 4.716047 27 C 5.193601 5.855006 7.017615 5.293067 4.109040 28 C 7.334700 7.787181 9.377775 7.640225 5.960082 29 C 6.551963 7.125518 8.283534 6.557396 5.490748 30 C 7.512255 8.002905 9.385548 7.633566 6.287919 31 C 8.883954 9.332402 10.683362 8.931434 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153965 5.039861 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933420 5.329700 7.130503 5.814560 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011160 45 H 6.334652 6.773814 8.533733 6.910368 4.843383 46 H 4.539675 5.299222 6.185942 4.506531 3.701971 47 H 8.272090 8.666223 10.353247 8.623253 6.853544 48 H 7.011935 7.589923 8.540378 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182263 6.836476 4.138222 4.804115 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715181 1.466500 9.231236 9.083479 25 C 4.525717 4.135702 7.347300 5.119576 4.766332 26 C 9.090077 9.062553 2.502876 10.450995 10.430045 27 C 8.091658 7.500113 2.474411 9.379034 8.864367 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407504 8.662786 3.750553 10.676325 10.014034 30 C 10.429311 9.877550 4.258803 11.740246 11.245342 31 C 11.772173 11.092163 5.685481 13.067059 12.447784 32 H 2.762476 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202746 35 H 4.557934 3.782473 4.044918 5.573190 4.940647 36 H 3.381486 2.936556 5.318356 4.156434 3.786627 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353145 4.695438 7.065719 4.017383 5.210512 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393262 4.648682 8.085243 5.858487 5.160903 45 H 9.206341 9.448690 2.733146 10.574236 10.794313 46 H 7.338013 6.552449 2.660211 8.576773 7.901052 47 H 11.206767 11.074437 4.640932 12.568367 12.452174 48 H 9.750046 8.750477 4.615133 10.960447 10.063474 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896162 2.531850 9.738073 0.000000 25 C 2.087128 7.657139 5.202364 8.122366 0.000000 26 C 8.912037 3.017937 11.033321 1.399094 9.211217 27 C 8.140922 3.764918 9.692017 1.398718 8.031324 28 C 9.995269 4.397661 12.129704 2.417545 10.091991 29 C 9.311883 4.943819 10.918182 2.418290 9.023374 30 C 10.180739 5.202235 12.081986 2.792497 10.010057 31 C 11.435969 6.605465 13.346888 4.219194 11.123317 32 H 4.767362 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780926 6.088336 4.661783 3.880025 34 H 2.642349 4.406191 5.187508 5.937278 4.126708 35 H 6.316049 4.846363 5.701782 4.825974 6.494118 36 H 5.972492 5.788608 4.296801 6.344105 6.424784 37 H 6.863832 4.692762 5.909633 5.329517 7.510077 38 H 3.744431 5.590377 5.040450 5.599352 3.221509 39 H 4.668131 7.182936 3.363000 7.318863 4.213467 40 H 4.589899 8.502858 2.156405 9.959573 5.817653 41 H 5.635227 9.353977 2.137014 9.740747 5.274192 42 H 1.077115 6.822268 4.895849 8.238250 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440973 44 H 3.128000 8.504368 5.727432 8.732385 1.077059 45 H 9.000787 2.719395 11.276771 2.156605 9.518211 46 H 7.564382 4.027193 8.791875 2.139454 7.352801 47 H 10.826385 5.055564 13.115516 3.397027 10.980838 48 H 9.685484 5.882180 11.069341 3.398071 9.184560 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702848 5.015438 6.812545 6.246653 7.051480 34 H 6.926122 6.455701 8.163729 7.767701 8.539659 35 H 6.178025 4.575536 7.103503 5.757192 6.927188 36 H 7.653869 6.268805 8.694716 7.498281 8.630453 37 H 6.516994 5.459073 7.590384 6.699669 7.673571 38 H 6.893170 5.304355 7.759153 6.382695 7.540155 39 H 8.694832 6.926203 9.576348 7.996848 9.269795 40 H 11.122587 10.212819 12.353142 11.537407 12.547652 41 H 11.112824 9.388601 12.037279 10.458543 11.743527 42 H 9.189148 8.637054 10.351269 9.863107 10.662411 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824045 8.501879 10.603482 9.386243 10.405847 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369724 3.318823 0.000000 34 H 9.909633 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970904 2.478217 4.894753 4.821676 1.768294 38 H 8.712979 4.021778 2.544818 3.482210 3.454301 39 H 10.416276 4.278371 4.487961 4.651815 3.448696 40 H 13.900905 4.516142 6.118426 4.701627 6.456241 41 H 12.881480 5.765938 6.551650 6.204199 5.486981 42 H 11.963626 4.685914 3.630385 2.540570 6.708077 43 H 6.614388 5.154724 4.596226 5.166090 5.904495 44 H 11.431843 6.842611 4.767203 5.174685 7.102910 45 H 4.570296 6.834549 5.859202 6.894223 6.664310 46 H 4.584629 5.546047 4.577492 5.998516 3.685778 47 H 2.667699 8.937587 7.673781 8.976711 8.130979 48 H 2.667345 8.015180 6.766044 8.330099 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061475 4.608892 2.381230 0.000000 40 H 4.977975 6.181912 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705966 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337567 4.233708 43 H 6.830313 5.665797 6.565458 8.234397 9.341079 44 H 7.102099 8.264603 3.738403 4.569294 6.585289 45 H 7.989380 6.769404 7.382084 9.192568 11.158780 46 H 5.410879 4.803479 4.448951 5.924414 9.460412 47 H 9.689956 8.521314 8.766949 10.624889 13.251722 48 H 7.718218 7.075958 6.508019 7.980985 11.877224 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468513 4.156261 9.291879 0.000000 45 H 11.550455 9.158609 2.244487 10.208157 0.000000 46 H 8.378196 8.119726 4.776440 7.795986 4.282053 47 H 13.082085 11.137555 4.688976 11.499919 2.448326 48 H 10.401976 10.321752 6.323697 9.439388 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198221743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800058477 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3003 808. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000538 -0.000003165 -0.000001926 2 9 0.000000411 -0.000003336 -0.000000821 3 9 0.000000143 0.000000007 -0.000000519 4 8 -0.000000195 0.000001353 0.000000631 5 7 -0.000000663 -0.000001831 0.000003099 6 7 0.000000279 0.000000164 -0.000001260 7 7 -0.000000391 0.000000245 0.000003982 8 7 -0.000000379 -0.000001942 0.000005480 9 7 -0.000000376 0.000004837 0.000000358 10 6 0.000000056 -0.000000332 -0.000000008 11 6 0.000000432 -0.000000621 -0.000001821 12 6 -0.000000108 -0.000001910 0.000001325 13 6 0.000000060 -0.000000206 -0.000000079 14 6 0.000000611 0.000001012 -0.000003097 15 6 0.000000619 -0.000001081 -0.000001865 16 6 0.000000176 -0.000001764 -0.000000504 17 6 -0.000000167 0.000001409 0.000000069 18 6 0.000000242 -0.000000570 -0.000001546 19 6 0.000000271 -0.000001700 -0.000000711 20 6 -0.000000121 0.000001494 0.000000030 21 6 -0.000000996 -0.000002902 0.000003471 22 6 0.000000584 -0.000002591 -0.000001672 23 6 0.000000078 -0.000000066 -0.000000391 24 6 0.000000189 0.000000511 -0.000000988 25 6 -0.000001737 -0.000001032 0.000004860 26 6 0.000000172 -0.000000213 -0.000001047 27 6 -0.000000023 0.000002349 -0.000000557 28 6 0.000000093 0.000000904 -0.000000664 29 6 -0.000000213 0.000003454 -0.000000202 30 6 -0.000000092 0.000002764 -0.000000352 31 6 -0.000000347 0.000003892 0.000000117 32 1 0.000000628 -0.000001801 -0.000002374 33 1 -0.000000227 -0.000001618 0.000001647 34 1 0.000000016 -0.000003172 0.000000797 35 1 0.000000415 0.000002200 -0.000002585 36 1 0.000000600 0.000001330 -0.000003189 37 1 0.000000911 0.000000733 -0.000004425 38 1 -0.000000518 0.000001444 0.000001910 39 1 -0.000000263 0.000002601 0.000000468 40 1 0.000000424 -0.000002922 -0.000001013 41 1 -0.000000235 0.000002757 0.000000242 42 1 -0.000000356 -0.000004193 0.000003035 43 1 0.000000626 -0.000003415 -0.000001642 44 1 -0.000001331 0.000000416 0.000006238 45 1 0.000000410 -0.000001621 -0.000001347 46 1 -0.000000048 0.000002883 -0.000000529 47 1 0.000000151 0.000000358 -0.000000712 48 1 -0.000000345 0.000004887 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000054 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.00D-12 DEPred=-2.16D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.30716236D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 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-0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.399600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564560 2.599857 2 9 0 -3.557525 -0.954931 1.730068 3 9 0 -6.923278 -0.957165 -1.512503 4 8 0 -0.782775 0.322811 -1.210384 5 7 0 -2.190295 1.985956 0.815382 6 7 0 1.565137 -1.041410 0.233807 7 7 0 -1.982437 2.729204 -0.292510 8 7 0 -3.806063 3.454712 0.810790 9 7 0 8.666774 0.761404 -1.745557 10 6 0 -1.503944 -0.181650 -0.113382 11 6 0 -0.863048 -1.543073 0.272774 12 6 0 -1.380792 0.813998 1.059554 13 6 0 -2.968586 -0.394127 -0.487053 14 6 0 -0.774480 -2.470817 -0.935603 15 6 0 0.493387 -1.361065 0.887111 16 6 0 -3.929601 -0.772979 0.443078 17 6 0 -3.407203 -0.213539 -1.795960 18 6 0 2.658288 -0.932648 1.062062 19 6 0 -5.260554 -0.968884 0.133989 20 6 0 -4.733957 -0.399628 -2.159412 21 6 0 -3.286087 2.421715 1.449366 22 6 0 2.398956 -1.179853 2.382907 23 6 0 -5.637166 -0.774504 -1.182762 24 6 0 3.955665 -0.572923 0.480656 25 6 0 -2.976453 3.597018 -0.247364 26 6 0 5.120980 -0.529148 1.253695 27 6 0 4.036739 -0.264933 -0.881321 28 6 0 6.333002 -0.185638 0.687545 29 6 0 5.244067 0.079200 -1.459158 30 6 0 6.400906 0.121032 -0.675743 31 6 0 7.650888 0.474480 -1.265732 32 1 0 -1.516431 -1.984720 1.025806 33 1 0 -0.338436 1.115717 1.144977 34 1 0 -1.705057 0.377103 1.998836 35 1 0 -0.101386 -2.047795 -1.676918 36 1 0 -1.756118 -2.607149 -1.386199 37 1 0 -0.393862 -3.444504 -0.632636 38 1 0 -1.026616 1.258971 -1.300833 39 1 0 -2.679425 0.074188 -2.539693 40 1 0 -5.971776 -1.258422 0.891832 41 1 0 -5.066942 -0.258662 -3.176648 42 1 0 -3.653551 1.968115 2.354570 43 1 0 3.073664 -1.158549 3.221178 44 1 0 -3.098433 4.356325 -1.001440 45 1 0 5.086166 -0.769725 2.306629 46 1 0 3.136891 -0.298880 -1.476835 47 1 0 7.227916 -0.155488 1.291778 48 1 0 5.297816 0.316232 -2.511821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941263 3.369686 6.040044 2.975045 0.000000 6 N 2.557699 5.337409 8.666595 3.075626 4.858646 7 N 5.852353 4.488270 6.284075 2.841198 1.350203 8 N 7.008632 4.511296 5.880423 4.799397 2.183568 9 N 9.328522 12.824167 15.686220 9.474848 11.222027 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384895 3.809207 12 C 3.543447 2.883897 6.361733 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141142 6.358591 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290670 16 C 5.210134 1.351995 3.580547 3.719839 3.282608 17 C 6.197003 3.606263 3.605012 2.741932 3.624603 18 C 2.533484 6.251644 9.921460 4.310580 5.664614 19 C 6.520864 2.334089 2.340026 4.850394 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583735 21 C 5.785920 3.399148 5.780886 4.212628 1.338873 22 C 1.710330 5.996370 10.105832 5.029229 5.791434 23 C 7.462260 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625942 11.066694 5.110261 6.665788 25 C 6.972083 4.996811 6.157807 4.057100 2.083985 26 C 4.692453 8.701992 12.365241 6.453824 7.744198 27 C 4.963105 8.060292 10.999979 4.866358 6.835295 28 C 6.063484 9.975028 13.459733 7.382068 8.796520 29 C 6.277295 9.418525 12.211518 6.036891 8.004935 30 C 6.748448 10.301261 13.393900 7.206374 8.916846 31 C 8.171239 11.689591 14.646392 8.435208 10.171749 32 H 2.788484 2.392178 6.060765 3.295982 4.032944 33 H 3.236965 3.872008 7.397241 2.524651 2.072518 34 H 3.184663 2.297431 6.429588 3.339557 2.055341 35 H 4.386738 4.974616 6.910478 2.510323 5.181337 36 H 4.820727 3.960557 5.425674 3.092406 5.111955 37 H 3.909467 4.667880 7.042321 3.831150 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892382 40 H 6.938885 2.573587 2.603255 5.817675 4.983114 41 H 8.298860 5.180636 2.589067 4.749568 5.408301 42 H 5.648151 2.990555 5.848301 4.863875 2.123803 43 H 2.442528 6.799819 11.062872 6.058489 6.586732 44 H 7.925325 5.990103 6.566871 4.655659 3.121571 45 H 4.421455 8.664879 12.603477 6.928743 7.922404 46 H 4.892308 7.451834 10.081746 3.977597 6.233269 47 H 6.760439 10.823906 14.448631 8.405994 9.670338 48 H 7.097878 9.900835 12.327826 6.218309 8.362420 6 7 8 9 10 6 N 0.000000 7 N 5.203827 0.000000 8 N 7.028357 2.251498 0.000000 9 N 7.589550 10.926540 13.013857 0.000000 10 C 3.206085 2.955354 4.401928 10.343928 0.000000 11 C 2.479771 4.452520 5.824831 10.010084 1.553492 12 C 3.578113 2.420345 3.594050 10.431922 1.543457 13 C 4.636082 3.281087 4.147207 11.760131 1.526418 14 C 2.980692 5.377076 6.881299 10.012020 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505269 4.074042 4.245450 12.876844 2.557954 17 C 5.434104 3.598618 4.517776 12.113380 2.540567 18 C 1.375796 6.064681 7.816642 6.845030 4.389742 19 C 6.826806 4.960223 4.705509 14.159699 3.846174 20 C 6.768897 4.565717 4.953688 13.457298 3.829718 21 C 6.083189 2.197314 1.321075 12.483391 3.520756 22 C 2.309340 6.452534 7.902721 7.752305 4.739250 23 C 7.345139 5.140580 5.021301 14.397168 4.310287 24 C 2.448477 6.838339 8.750728 5.378755 5.505752 25 C 6.509422 1.320305 1.352107 12.076838 4.057655 26 C 3.734516 7.966564 9.785673 4.820134 6.773424 27 C 2.820505 6.748484 8.843559 4.820528 5.594268 28 C 4.865261 8.865853 10.773484 3.501909 7.877767 29 C 4.201955 7.784982 9.922277 3.501764 6.885841 30 C 5.056008 8.788053 10.839991 2.586259 7.930607 31 C 6.448481 9.941423 12.018961 1.159561 9.250371 32 H 3.318608 4.916930 5.905596 10.905014 2.132830 33 H 3.017784 2.715225 4.196071 9.464383 2.150590 34 H 3.977647 3.295389 3.911183 11.033723 2.194109 35 H 2.727816 5.317392 7.084554 9.207440 2.809682 36 H 4.013314 5.451976 6.765737 10.959606 2.750764 37 H 3.219202 6.383880 7.831077 10.051039 3.485416 38 H 3.789994 2.022842 4.123778 9.716335 1.926985 39 H 5.191644 3.547497 4.891113 11.394699 2.708173 40 H 7.568695 5.763562 5.187534 15.010751 4.704404 41 H 7.498558 5.172984 5.592730 13.845704 4.699414 42 H 6.386672 3.221632 2.148601 13.040614 3.915749 43 H 3.348696 7.281812 8.626864 7.722536 5.747009 44 H 7.239493 2.096557 2.144253 12.324661 4.891243 45 H 4.094882 8.304407 9.957667 5.620082 7.044986 46 H 2.438864 6.064605 8.217499 5.637023 4.838398 47 H 5.828484 9.780696 11.619534 3.483735 8.844237 48 H 4.828515 7.984351 10.186776 3.483564 7.229408 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483953 17 C 3.538368 3.649128 1.392205 3.573059 4.871374 18 C 3.659972 4.400561 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850226 5.816256 20 C 4.712424 4.803993 2.431738 4.633034 6.126238 21 C 4.793228 2.523263 3.432126 5.994424 5.376800 22 C 3.901955 4.473611 6.137145 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155995 6.497084 24 C 4.919796 5.544045 6.993831 5.289807 3.574038 25 C 5.581896 3.464011 3.998343 6.491609 6.157062 26 C 6.148076 6.641895 8.275839 6.581759 4.716046 27 C 5.193601 5.854975 7.017601 5.293080 4.109040 28 C 7.334698 7.787186 9.377776 7.640219 5.960081 29 C 6.551962 7.125489 8.283519 6.557408 5.490747 30 C 7.512254 8.002892 9.385541 7.633569 6.287918 31 C 8.883953 9.332388 10.683353 8.931438 7.696348 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715759 1.085484 2.893259 4.193752 3.015015 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718163 3.897223 2.125150 3.560755 4.885660 40 H 5.153966 5.039860 3.415769 5.641038 6.465979 41 H 5.587572 5.716968 3.413997 5.323641 6.974718 42 H 4.944616 2.859107 3.758216 6.230443 5.516700 43 H 4.933421 5.329703 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334649 6.773840 8.533743 6.910351 4.843381 46 H 4.539676 5.299172 6.185918 4.506557 3.701971 47 H 8.272088 8.666237 10.353252 8.623242 6.853543 48 H 7.011935 7.589881 8.540357 6.864757 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743558 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410688 4.182269 6.836472 4.138224 4.804121 22 C 6.631675 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887893 7.715177 1.466500 9.231233 9.083475 25 C 4.525712 4.135703 7.347296 5.119572 4.766333 26 C 9.090081 9.062555 2.502876 10.450998 10.430046 27 C 8.091645 7.500099 2.474411 9.379023 8.864354 28 C 10.282303 10.051874 3.768529 11.633162 11.429285 29 C 9.407491 8.662771 3.750552 10.676313 10.014020 30 C 10.429305 9.877541 4.258802 11.740241 11.245334 31 C 11.772166 11.092154 5.685480 13.067052 12.447776 32 H 2.762477 3.830726 4.305398 3.980668 4.796938 33 H 4.117803 4.453466 3.630844 5.440120 5.704022 34 H 2.948164 4.200790 4.650997 4.234489 5.202747 35 H 4.557935 3.782471 4.044919 5.573190 4.940645 36 H 3.381488 2.936555 5.318356 4.156436 3.786627 37 H 4.560225 4.568663 4.300819 5.513719 5.517132 38 H 3.949350 2.842645 4.895404 4.994826 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353148 4.695445 7.065714 4.017388 5.210520 43 H 7.544019 8.250233 2.210283 8.889651 9.512395 44 H 5.393258 4.648684 8.085240 5.858483 5.160904 45 H 9.206351 9.448698 2.733146 10.574245 10.794319 46 H 7.337993 6.552426 2.660210 8.576756 7.901032 47 H 11.206773 11.074441 4.640931 12.568372 12.452177 48 H 9.750027 8.750455 4.615133 10.960430 10.063455 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761459 8.800998 0.000000 24 C 7.896153 2.531850 9.738069 0.000000 25 C 2.087128 7.657143 5.202362 8.122356 0.000000 26 C 8.912051 3.017938 11.033323 1.399094 9.211234 27 C 8.140882 3.764917 9.692005 1.398718 8.031278 28 C 9.995276 4.397662 12.129704 2.417545 10.092001 29 C 9.311843 4.943818 10.918170 2.418289 9.023327 30 C 10.180720 5.202235 12.081979 2.792496 10.010037 31 C 11.435948 6.605465 13.346880 4.219194 11.123294 32 H 4.767363 4.221349 4.829374 5.677517 5.908335 33 H 3.238352 3.780930 6.088337 4.661774 3.880025 34 H 2.642349 4.406194 5.187509 5.937271 4.126707 35 H 6.316050 4.846361 5.701781 4.825976 6.494117 36 H 5.972496 5.788607 4.296802 6.344106 6.424784 37 H 6.863834 4.692758 5.909634 5.329520 7.510076 38 H 3.744432 5.590380 5.040449 5.599345 3.221509 39 H 4.668138 7.182936 3.363000 7.318858 4.213470 40 H 4.589899 8.502860 2.156405 9.959571 5.817648 41 H 5.635235 9.353977 2.137014 9.740743 5.274194 42 H 1.077115 6.822269 4.895857 8.238240 3.143541 43 H 7.510262 1.076282 9.768354 2.937915 8.440978 44 H 3.128000 8.504373 5.727430 8.732376 1.077059 45 H 9.000823 2.719397 11.276778 2.156604 9.518253 46 H 7.564320 4.027191 8.791858 2.139453 7.352727 47 H 10.826406 5.055565 13.115519 3.397027 10.980865 48 H 9.685425 5.882178 11.069324 3.398071 9.184489 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798959 6.118211 8.060069 7.492606 8.367419 33 H 5.702861 5.015401 6.812551 6.246618 7.051465 34 H 6.926132 6.455675 8.163734 7.767676 8.539648 35 H 6.178017 4.575550 7.103497 5.757204 6.927191 36 H 7.653862 6.268817 8.694710 7.498292 8.630455 37 H 6.516980 5.459098 7.590375 6.699692 7.673577 38 H 6.893179 5.304323 7.759157 6.382664 7.540141 39 H 8.694834 6.926187 9.576347 7.996831 9.269786 40 H 11.122590 10.212809 12.353143 11.537396 12.547647 41 H 11.112824 9.388588 12.037278 10.458529 11.743519 42 H 9.189159 8.637017 10.351274 9.863069 10.662393 43 H 2.908373 4.307733 4.241360 5.305490 5.281464 44 H 9.824064 8.501831 10.603493 9.386192 10.405826 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369707 3.318823 0.000000 34 H 9.909621 2.561362 1.772647 0.000000 35 H 8.162641 3.051402 4.245833 4.686476 0.000000 36 H 9.899631 2.502526 4.719789 4.512962 1.770743 37 H 8.970911 2.478217 4.894752 4.821675 1.768294 38 H 8.712964 4.021778 2.544818 3.482210 3.454301 39 H 10.416265 4.278369 4.487963 4.651817 3.448692 40 H 13.900899 4.516143 6.118426 4.701626 6.456242 41 H 12.881471 5.765937 6.551651 6.204201 5.486979 42 H 11.963606 4.685915 3.630384 2.540570 6.708078 43 H 6.614387 5.154725 4.596229 5.166093 5.904494 44 H 11.431818 6.842610 4.767203 5.174684 7.102909 45 H 4.570296 6.834545 5.859235 6.894248 6.664294 46 H 4.584629 5.546050 4.577432 5.998475 3.685807 47 H 2.667699 8.937585 7.673799 8.976724 8.130969 48 H 2.667345 8.015183 6.765995 8.330064 5.952905 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061473 4.608889 2.381232 0.000000 40 H 4.977978 6.181915 5.966544 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206984 6.988950 4.556934 5.337574 4.233711 43 H 6.830311 5.665793 6.565461 8.234398 9.341081 44 H 7.102100 8.264602 3.738403 4.569298 6.585284 45 H 7.989365 6.769375 7.382107 9.192575 11.158788 46 H 5.410901 4.803523 4.448895 5.924389 9.460397 47 H 9.689946 8.521296 8.766962 10.624892 13.251727 48 H 7.718236 7.075993 6.507972 7.980961 11.877209 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392856 7.468766 0.000000 44 H 5.468516 4.156261 9.291884 0.000000 45 H 11.550460 9.158642 2.244493 10.208201 0.000000 46 H 8.378178 8.119670 4.776437 7.795909 4.282052 47 H 13.082087 11.137573 4.688979 11.499947 2.448326 48 H 10.401957 10.321698 6.323694 9.439311 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620359 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201869486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3803706216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000821 -0.000003453 -0.000002148 2 9 0.000000392 -0.000003353 -0.000000848 3 9 0.000000114 0.000000001 -0.000000512 4 8 -0.000000280 0.000001394 0.000000625 5 7 -0.000000318 -0.000001664 0.000002897 6 7 0.000000345 0.000000072 -0.000001529 7 7 -0.000001418 -0.000000731 0.000003782 8 7 -0.000001734 -0.000002667 0.000004475 9 7 -0.000000420 0.000004824 0.000000371 10 6 0.000000007 -0.000000251 0.000000025 11 6 0.000000415 -0.000000558 -0.000001856 12 6 -0.000000270 -0.000001704 0.000001345 13 6 0.000000018 -0.000000224 -0.000000213 14 6 0.000000610 0.000000980 -0.000003117 15 6 0.000000227 -0.000000922 -0.000001573 16 6 0.000000255 -0.000001728 -0.000000531 17 6 -0.000000079 0.000001394 0.000000241 18 6 0.000000407 -0.000000783 -0.000001104 19 6 0.000000315 -0.000001715 -0.000000643 20 6 -0.000000110 0.000001496 0.000000033 21 6 -0.000000122 -0.000002757 0.000003916 22 6 0.000000482 -0.000002306 -0.000001623 23 6 0.000000068 -0.000000057 -0.000000468 24 6 0.000000199 0.000000466 -0.000000939 25 6 -0.000000258 0.000000184 0.000005743 26 6 0.000000333 -0.000000152 -0.000001028 27 6 -0.000000027 0.000002336 -0.000000672 28 6 0.000000054 0.000000920 -0.000000688 29 6 -0.000000124 0.000003460 -0.000000240 30 6 -0.000000113 0.000002746 -0.000000258 31 6 -0.000000291 0.000003901 0.000000095 32 1 0.000000660 -0.000001832 -0.000002375 33 1 -0.000000271 -0.000001641 0.000001655 34 1 0.000000061 -0.000003168 0.000000769 35 1 0.000000421 0.000002204 -0.000002592 36 1 0.000000612 0.000001340 -0.000003179 37 1 0.000000912 0.000000717 -0.000004421 38 1 -0.000000514 0.000001422 0.000001901 39 1 -0.000000286 0.000002606 0.000000482 40 1 0.000000397 -0.000002933 -0.000001014 41 1 -0.000000240 0.000002763 0.000000237 42 1 -0.000000413 -0.000004203 0.000003155 43 1 0.000000543 -0.000003377 -0.000001749 44 1 -0.000001432 0.000000439 0.000006173 45 1 0.000000401 -0.000001584 -0.000001358 46 1 -0.000000106 0.000002856 -0.000000573 47 1 0.000000103 0.000000383 -0.000000736 48 1 -0.000000347 0.000004861 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000075 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= 2.05D-11 DEPred=-1.40D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.59983419D-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= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 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A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00001 0.00001 0.01449 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 -0.00000 0.00000 -0.00001 -0.00001 1.97090 D14 -2.23654 -0.00000 0.00000 -0.00001 -0.00001 -2.23654 D15 -0.16938 -0.00000 0.00000 -0.00001 -0.00001 -0.16938 D16 -0.02085 0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00001 0.00001 -3.01605 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00001 -0.00001 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13916 D24 -0.00384 -0.00000 0.00000 -0.00002 -0.00002 -0.00386 D25 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01708 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13131 -0.00000 0.00000 -0.00001 -0.00001 -3.13132 D28 -0.00811 0.00000 0.00000 0.00002 0.00002 -0.00809 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 0.00000 0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83157 -0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 -0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 -0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95874 -0.00000 0.00000 0.00000 0.00000 -2.95874 D38 -0.90932 -0.00000 0.00000 0.00000 0.00000 -0.90932 D39 1.28798 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79417 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10134 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93764 -0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20366 -0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 0.00000 0.00000 -1.04227 D58 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 -0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84489 -0.00000 0.00000 -0.00001 -0.00001 1.84488 D64 -1.29065 -0.00000 0.00000 -0.00001 -0.00001 -1.29066 D65 -2.27489 -0.00000 0.00000 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0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00001 0.00001 0.00361 D86 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13940 D87 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13993 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D89 -3.06964 -0.00000 0.00000 -0.00006 -0.00006 -3.06970 D90 0.07166 -0.00000 0.00000 -0.00006 -0.00006 0.07160 D91 0.07398 -0.00000 0.00000 -0.00006 -0.00006 0.07392 D92 -3.06791 -0.00000 0.00000 -0.00006 -0.00006 -3.06797 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13453 -0.00000 0.00000 0.00001 0.00001 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.312225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564556 2.599847 2 9 0 -3.557523 -0.954954 1.730062 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782779 0.322831 -1.210379 5 7 0 -2.190306 1.985954 0.815400 6 7 0 1.565141 -1.041408 0.233798 7 7 0 -1.982450 2.729211 -0.292486 8 7 0 -3.806088 3.454694 0.810810 9 7 0 8.666792 0.761366 -1.745558 10 6 0 -1.503946 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272763 12 6 0 -1.380798 0.813996 1.059563 13 6 0 -2.968588 -0.394121 -0.487053 14 6 0 -0.774474 -2.470800 -0.935622 15 6 0 0.493389 -1.361060 0.887101 16 6 0 -3.929600 -0.772988 0.443074 17 6 0 -3.407207 -0.213519 -1.795957 18 6 0 2.658291 -0.932643 1.062055 19 6 0 -5.260553 -0.968896 0.133984 20 6 0 -4.733961 -0.399608 -2.159411 21 6 0 -3.286103 2.421699 1.449384 22 6 0 2.398955 -1.179843 2.382901 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955670 -0.572924 0.480651 25 6 0 -2.976467 3.597023 -0.247332 26 6 0 5.120971 -0.529081 1.253708 27 6 0 4.036762 -0.265009 -0.881342 28 6 0 6.332996 -0.185580 0.687559 29 6 0 5.244093 0.079114 -1.459178 30 6 0 6.400918 0.121013 -0.675745 31 6 0 7.650903 0.474451 -1.265733 32 1 0 -1.516426 -1.984723 1.025792 33 1 0 -0.338444 1.115719 1.144990 34 1 0 -1.705062 0.377093 1.998841 35 1 0 -0.101381 -2.047770 -1.676934 36 1 0 -1.756112 -2.607129 -1.386220 37 1 0 -0.393856 -3.444489 -0.632664 38 1 0 -1.026624 1.258991 -1.300820 39 1 0 -2.679431 0.074221 -2.539688 40 1 0 -5.971773 -1.258446 0.891824 41 1 0 -5.066947 -0.258631 -3.176645 42 1 0 -3.653568 1.968089 2.354582 43 1 0 3.073662 -1.158541 3.221173 44 1 0 -3.098450 4.356335 -1.001403 45 1 0 5.086144 -0.769593 2.306657 46 1 0 3.136925 -0.299008 -1.476870 47 1 0 7.227899 -0.155376 1.291806 48 1 0 5.297856 0.316086 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518757 4.240062 6.279760 0.000000 5 N 4.941255 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858658 7 N 5.852345 4.488276 6.284073 2.841197 1.350203 8 N 7.008625 4.511297 5.880404 4.799392 2.183568 9 N 9.328522 12.824179 15.686234 9.474869 11.222063 10 C 3.786711 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543440 2.883901 6.361732 2.398230 1.445130 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358591 2.807121 4.993326 15 C 1.743285 4.157571 7.805652 2.977166 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251645 9.921463 4.310584 5.664621 19 C 6.520860 2.334089 2.340026 4.850394 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785913 3.399152 5.780877 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029227 5.791428 23 C 7.462257 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625946 11.066699 5.110271 6.665803 25 C 6.972075 4.996820 6.157807 4.057100 2.083985 26 C 4.692452 8.701985 12.365239 6.453817 7.744177 27 C 4.963107 8.060312 10.999997 4.866395 6.835360 28 C 6.063484 9.975025 13.459734 7.382067 8.796509 29 C 6.277297 9.418545 12.211537 6.036928 8.005000 30 C 6.748448 10.301270 13.393911 7.206392 8.916874 31 C 8.171240 11.689602 14.646405 8.435227 10.171782 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236956 3.872011 7.397240 2.524652 2.072518 34 H 3.184656 2.297434 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910480 2.510324 5.181338 36 H 4.820730 3.960552 5.425674 3.092403 5.111953 37 H 3.909475 4.667873 7.042320 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329411 3.892374 40 H 6.938881 2.573587 2.603255 5.817675 4.983118 41 H 8.298859 5.180637 2.589067 4.749568 5.408294 42 H 5.648145 2.990557 5.848288 4.863872 2.123803 43 H 2.442527 6.799814 11.062869 6.058486 6.586725 44 H 7.925317 5.990111 6.566871 4.655658 3.121571 45 H 4.421454 8.664860 12.603468 6.928722 7.922348 46 H 4.892311 7.451866 10.081772 3.977661 6.233373 47 H 6.760438 10.823895 14.448627 8.405984 9.670306 48 H 7.097880 9.900865 12.327853 6.218361 8.362514 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589552 10.926582 13.013907 0.000000 10 C 3.206092 2.955353 4.401923 10.343944 0.000000 11 C 2.479771 4.452520 5.824827 10.010086 1.553492 12 C 3.578124 2.420345 3.594050 10.431948 1.543457 13 C 4.636087 3.281086 4.147196 11.760147 1.526418 14 C 2.980689 5.377075 6.881292 10.012013 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245443 12.876858 2.557954 17 C 5.434110 3.598613 4.517757 12.113397 2.540567 18 C 1.375796 6.064687 7.816651 6.845031 4.389746 19 C 6.826809 4.960225 4.705498 14.159712 3.846174 20 C 6.768902 4.565712 4.953666 13.457315 3.829718 21 C 6.083201 2.197313 1.321075 12.483432 3.520753 22 C 2.309340 6.452528 7.902719 7.752306 4.739247 23 C 7.345143 5.140578 5.021283 14.397182 4.310287 24 C 2.448478 6.838356 8.750749 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076883 4.057656 26 C 3.734518 7.966541 9.785653 4.820134 6.773417 27 C 2.820504 6.748557 8.843634 4.820528 5.594298 28 C 4.865263 8.865842 10.773477 3.501909 7.877765 29 C 4.201955 7.785057 9.922357 3.501764 6.885870 30 C 5.056010 8.788086 10.840030 2.586259 7.930620 31 C 6.448482 9.941461 12.019007 1.159561 9.250386 32 H 3.318607 4.916930 5.905592 10.905013 2.132831 33 H 3.017798 2.715226 4.196074 9.464413 2.150590 34 H 3.977656 3.295389 3.911184 11.033746 2.194109 35 H 2.727812 5.317392 7.084549 9.207433 2.809683 36 H 4.013310 5.451972 6.765725 10.959599 2.750762 37 H 3.219196 6.383879 7.831070 10.051024 3.485416 38 H 3.790004 2.022841 4.123774 9.716364 1.926985 39 H 5.191651 3.547487 4.891093 11.394718 2.708172 40 H 7.568697 5.763565 5.187527 15.010763 4.704404 41 H 7.498564 5.172977 5.592705 13.845721 4.699414 42 H 6.386684 3.221632 2.148601 13.040652 3.915745 43 H 3.348696 7.281805 8.626861 7.722536 5.747005 44 H 7.239505 2.096557 2.144254 12.324710 4.891243 45 H 4.094886 8.304348 9.957607 5.620082 7.044967 46 H 2.438862 6.064724 8.217614 5.637022 4.838446 47 H 5.828487 9.780662 11.619502 3.483735 8.844227 48 H 4.828515 7.984461 10.186891 3.483564 7.229448 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793226 2.523263 3.432120 5.994420 5.376802 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993838 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157064 26 C 6.148078 6.641879 8.275834 6.581772 4.716048 27 C 5.193602 5.855026 7.017625 5.293057 4.109040 28 C 7.334701 7.787179 9.377775 7.640228 5.960082 29 C 6.551963 7.125538 8.283544 6.557387 5.490748 30 C 7.512256 8.002914 9.385553 7.633563 6.287919 31 C 8.883955 9.332412 10.683368 8.931431 7.696350 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718166 3.897220 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944614 2.859106 3.758208 6.230438 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334653 6.773798 8.533727 6.910378 4.843384 46 H 4.539676 5.299254 6.185957 4.506515 3.701972 47 H 8.272091 8.666215 10.353244 8.623259 6.853545 48 H 7.011935 7.589951 8.540392 6.864724 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410685 4.182257 6.836480 4.138220 4.804109 22 C 6.631672 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083483 25 C 4.525718 4.135699 7.347303 5.119577 4.766329 26 C 9.090075 9.062552 2.502876 10.450994 10.430045 27 C 8.091666 7.500123 2.474412 9.379042 8.864376 28 C 10.282301 10.051875 3.768529 11.633160 11.429286 29 C 9.407513 8.662797 3.750553 10.676333 10.014043 30 C 10.429315 9.877556 4.258803 11.740251 11.245348 31 C 11.772179 11.092170 5.685481 13.067064 12.447791 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630852 5.440121 5.704021 34 H 2.948164 4.200787 4.651002 4.234488 5.202745 35 H 4.557934 3.782476 4.044917 5.573190 4.940650 36 H 3.381485 2.936557 5.318355 4.156433 3.786629 37 H 4.560221 4.568665 4.300818 5.513715 5.517134 38 H 3.949352 2.842643 4.895409 4.994827 4.151202 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353142 4.695432 7.065723 4.017379 5.210506 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648678 8.085246 5.858487 5.160898 45 H 9.206335 9.448686 2.733147 10.574232 10.794309 46 H 7.338026 6.552464 2.660211 8.576785 7.901065 47 H 11.206765 11.074436 4.640932 12.568365 12.452174 48 H 9.750058 8.750492 4.615133 10.960458 10.063488 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761449 8.800996 0.000000 24 C 7.896170 2.531850 9.738075 0.000000 25 C 2.087128 7.657137 5.202363 8.122373 0.000000 26 C 8.912031 3.017936 11.033321 1.399095 9.211208 27 C 8.140949 3.764919 9.692025 1.398718 8.031354 28 C 9.995267 4.397661 12.129705 2.417545 10.091988 29 C 9.311911 4.943820 10.918190 2.418290 9.023406 30 C 10.180752 5.202235 12.081991 2.792497 10.010072 31 C 11.435985 6.605465 13.346893 4.219194 11.123335 32 H 4.767362 4.221349 4.829375 5.677517 5.908337 33 H 3.238354 3.780924 6.088336 4.661789 3.880025 34 H 2.642349 4.406190 5.187507 5.937283 4.126708 35 H 6.316049 4.846363 5.701784 4.825972 6.494118 36 H 5.972489 5.788609 4.296802 6.344104 6.424782 37 H 6.863831 4.692765 5.909632 5.329515 7.510076 38 H 3.744430 5.590376 5.040450 5.599357 3.221509 39 H 4.668125 7.182936 3.363000 7.318867 4.213462 40 H 4.589897 8.502857 2.156405 9.959575 5.817655 41 H 5.635221 9.353977 2.137014 9.740751 5.274187 42 H 1.077115 6.822267 4.895844 8.238257 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440970 44 H 3.128000 8.504366 5.727430 8.732393 1.077059 45 H 9.000766 2.719394 11.276767 2.156605 9.518187 46 H 7.564423 4.027195 8.791887 2.139454 7.352848 47 H 10.826374 5.055563 13.115514 3.397027 10.980825 48 H 9.685523 5.882181 11.069353 3.398071 9.184608 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492604 8.367419 33 H 5.702841 5.015462 6.812543 6.246676 7.051491 34 H 6.926118 6.455718 8.163727 7.767718 8.539667 35 H 6.178029 4.575526 7.103506 5.757183 6.927185 36 H 7.653873 6.268797 8.694718 7.498273 8.630450 37 H 6.517002 5.459057 7.590390 6.699655 7.673566 38 H 6.893166 5.304377 7.759152 6.382717 7.540165 39 H 8.694832 6.926214 9.576350 7.996860 9.269802 40 H 11.122585 10.212826 12.353142 11.537414 12.547656 41 H 11.112824 9.388609 12.037281 10.458553 11.743533 42 H 9.189142 8.637078 10.351267 9.863132 10.662424 43 H 2.908370 4.307736 4.241358 5.305492 5.281465 44 H 9.824037 8.501911 10.603479 9.386277 10.405864 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369736 3.318823 0.000000 34 H 9.909642 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502527 4.719788 4.512962 1.770743 37 H 8.970898 2.478216 4.894754 4.821676 1.768294 38 H 8.712991 4.021778 2.544819 3.482210 3.454302 39 H 10.416283 4.278372 4.487960 4.651814 3.448700 40 H 13.900909 4.516142 6.118427 4.701627 6.456241 41 H 12.881487 5.765940 6.551649 6.204198 5.486985 42 H 11.963641 4.685913 3.630386 2.540571 6.708076 43 H 6.614388 5.154724 4.596222 5.166088 5.904496 44 H 11.431863 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834551 5.859183 6.894209 6.664319 46 H 4.584628 5.546046 4.577531 5.998543 3.685759 47 H 2.667699 8.937588 7.673772 8.976704 8.130984 48 H 2.667345 8.015179 6.766076 8.330123 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061477 4.608895 2.381228 0.000000 40 H 4.977974 6.181909 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705966 2.493339 4.286114 42 H 6.206977 6.988946 4.556931 5.337561 4.233705 43 H 6.830314 5.665800 6.565456 8.234397 9.341077 44 H 7.102097 8.264602 3.738403 4.569288 6.585290 45 H 7.989390 6.769422 7.382071 9.192564 11.158775 46 H 5.410864 4.803452 4.448988 5.924431 9.460423 47 H 9.689961 8.521325 8.766942 10.624888 13.251720 48 H 7.718205 7.075935 6.508050 7.981001 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468507 4.156261 9.291876 0.000000 45 H 11.550452 9.158590 2.244484 10.208133 0.000000 46 H 8.378209 8.119763 4.776442 7.796036 4.282053 47 H 13.082085 11.137546 4.688975 11.499905 2.448325 48 H 10.401990 10.321788 6.323698 9.439439 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196014207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797850921 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1511 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000504 -0.000002932 -0.000001901 2 9 0.000000417 -0.000003335 -0.000000788 3 9 0.000000077 -0.000000001 -0.000000552 4 8 -0.000000186 0.000001397 0.000000654 5 7 -0.000000764 -0.000001720 0.000002871 6 7 0.000000189 0.000000246 -0.000001318 7 7 -0.000000145 0.000000509 0.000004460 8 7 -0.000000012 -0.000001293 0.000005942 9 7 -0.000000410 0.000004838 0.000000386 10 6 -0.000000025 -0.000000335 0.000000049 11 6 0.000000480 -0.000000679 -0.000001836 12 6 -0.000000079 -0.000001876 0.000001352 13 6 0.000000040 -0.000000238 -0.000000050 14 6 0.000000589 0.000001046 -0.000003051 15 6 0.000000632 -0.000001284 -0.000001875 16 6 0.000000293 -0.000001727 -0.000000637 17 6 -0.000000162 0.000001404 0.000000106 18 6 0.000000351 -0.000000452 -0.000001488 19 6 0.000000178 -0.000001715 -0.000000733 20 6 -0.000000067 0.000001514 -0.000000003 21 6 -0.000001092 -0.000003320 0.000003295 22 6 0.000000545 -0.000002780 -0.000001721 23 6 0.000000135 -0.000000072 -0.000000296 24 6 0.000000130 0.000000542 -0.000001057 25 6 -0.000002119 -0.000001691 0.000004259 26 6 0.000000156 -0.000000229 -0.000001033 27 6 -0.000000038 0.000002340 -0.000000488 28 6 0.000000123 0.000000911 -0.000000655 29 6 -0.000000270 0.000003449 -0.000000251 30 6 -0.000000156 0.000002739 -0.000000258 31 6 -0.000000179 0.000003923 0.000000012 32 1 0.000000629 -0.000001779 -0.000002393 33 1 -0.000000248 -0.000001633 0.000001644 34 1 0.000000027 -0.000003162 0.000000799 35 1 0.000000416 0.000002198 -0.000002598 36 1 0.000000601 0.000001322 -0.000003196 37 1 0.000000920 0.000000726 -0.000004432 38 1 -0.000000481 0.000001418 0.000001891 39 1 -0.000000284 0.000002593 0.000000463 40 1 0.000000436 -0.000002923 -0.000001002 41 1 -0.000000242 0.000002755 0.000000241 42 1 -0.000000400 -0.000004213 0.000003031 43 1 0.000000654 -0.000003445 -0.000001630 44 1 -0.000001335 0.000000454 0.000006270 45 1 0.000000393 -0.000001621 -0.000001331 46 1 -0.000000041 0.000002880 -0.000000530 47 1 0.000000157 0.000000365 -0.000000709 48 1 -0.000000340 0.000004884 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006270 RMS 0.000001840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000869 RMS 0.000000098 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= 9.09D-12 DEPred=-3.31D-11 R=-2.75D-01 Trust test=-2.75D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.01511403D-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= 1.48915795D-03 Quartic linear search produced a step of -0.59263. Iteration 1 RMS(Cart)= 0.00002291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 1.86452 0.00000 -0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05993 0.00000 -0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07561 0.00000 -0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 -0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 0.00000 2.21585 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 -0.00000 0.00000 2.10747 A59 2.25149 -0.00000 -0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 -0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 0.00000 2.13277 A63 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A64 2.08442 0.00000 -0.00000 0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 -0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 -0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 -0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 -0.00000 0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 0.00000 2.10058 A75 2.09044 -0.00000 -0.00000 0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 -0.00000 0.00000 2.09295 A78 2.08993 0.00000 -0.00000 0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 0.00000 2.10075 A80 2.09251 -0.00000 -0.00000 0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 0.00000 2.09374 A82 2.09417 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 -0.00000 0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 -0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 -0.00000 0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13789 0.00000 -0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 0.00000 -0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 -0.00000 0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 -0.00000 0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 -0.00000 0.00000 -0.00000 3.02674 D9 0.01449 -0.00000 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-0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.997370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564550 2.599856 2 9 0 -3.557526 -0.954944 1.730063 3 9 0 -6.923275 -0.957165 -1.512511 4 8 0 -0.782775 0.322822 -1.210377 5 7 0 -2.190303 1.985954 0.815392 6 7 0 1.565139 -1.041410 0.233804 7 7 0 -1.982445 2.729208 -0.292496 8 7 0 -3.806077 3.454703 0.810800 9 7 0 8.666782 0.761381 -1.745563 10 6 0 -1.503945 -0.181646 -0.113379 11 6 0 -0.863046 -1.543069 0.272772 12 6 0 -1.380797 0.813997 1.059562 13 6 0 -2.968586 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935609 15 6 0 0.493388 -1.361061 0.887109 16 6 0 -3.929601 -0.772985 0.443074 17 6 0 -3.407202 -0.213529 -1.795959 18 6 0 2.658290 -0.932643 1.062060 19 6 0 -5.260554 -0.968892 0.133983 20 6 0 -4.733956 -0.399618 -2.159414 21 6 0 -3.286099 2.421706 1.449375 22 6 0 2.398956 -1.179841 2.382906 23 6 0 -5.637164 -0.774504 -1.182768 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976461 3.597020 -0.247347 26 6 0 5.120978 -0.529120 1.253699 27 6 0 4.036749 -0.264966 -0.881331 28 6 0 6.333001 -0.185616 0.687548 29 6 0 5.244078 0.079161 -1.459169 30 6 0 6.400912 0.121020 -0.675747 31 6 0 7.650895 0.474462 -1.265737 32 1 0 -1.516428 -1.984720 1.025802 33 1 0 -0.338443 1.115719 1.144988 34 1 0 -1.705064 0.377097 1.998841 35 1 0 -0.101385 -2.047783 -1.676923 36 1 0 -1.756114 -2.607141 -1.386205 37 1 0 -0.393857 -3.444496 -0.632646 38 1 0 -1.026618 1.258982 -1.300823 39 1 0 -2.679425 0.074206 -2.539690 40 1 0 -5.971775 -1.258436 0.891823 41 1 0 -5.066940 -0.258646 -3.176650 42 1 0 -3.653565 1.968102 2.354576 43 1 0 3.073663 -1.158535 3.221177 44 1 0 -3.098442 4.356330 -1.001421 45 1 0 5.086159 -0.769669 2.306639 46 1 0 3.136905 -0.298934 -1.476850 47 1 0 7.227910 -0.155444 1.291786 48 1 0 5.297832 0.316167 -2.511837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518755 4.240061 6.279760 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666596 3.075628 4.858655 7 N 5.852345 4.488274 6.284074 2.841198 1.350203 8 N 7.008625 4.511298 5.880415 4.799395 2.183568 9 N 9.328522 12.824175 15.686224 9.474856 11.222049 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358589 2.807123 4.993326 15 C 1.743286 4.157573 7.805652 2.977164 4.290671 16 C 5.210133 1.351995 3.580547 3.719840 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251647 9.921462 4.310579 5.664619 19 C 6.520865 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583732 21 C 5.785914 3.399151 5.780882 4.212627 1.338873 22 C 1.710330 5.996371 10.105833 5.029224 5.791430 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625946 11.066695 5.110263 6.665798 25 C 6.972075 4.996816 6.157807 4.057100 2.083985 26 C 4.692453 8.701993 12.365240 6.453819 7.744194 27 C 4.963106 8.060302 10.999984 4.866373 6.835327 28 C 6.063484 9.975031 13.459733 7.382066 8.796521 29 C 6.277296 9.418536 12.211523 6.036906 8.004968 30 C 6.748448 10.301268 13.393902 7.206380 8.916863 31 C 8.171240 11.689599 14.646395 8.435215 10.171769 32 H 2.788485 2.392176 6.060767 3.295982 4.032944 33 H 3.236955 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974613 6.910475 2.510324 5.181337 36 H 4.820730 3.960551 5.425673 3.092408 5.111954 37 H 3.909474 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938886 2.573587 2.603255 5.817675 4.983116 41 H 8.298860 5.180636 2.589067 4.749568 5.408297 42 H 5.648147 2.990558 5.848295 4.863874 2.123803 43 H 2.442528 6.799820 11.062872 6.058483 6.586726 44 H 7.925316 5.990108 6.566871 4.655659 3.121571 45 H 4.421455 8.664875 12.603474 6.928732 7.922384 46 H 4.892309 7.451849 10.081754 3.977622 6.233316 47 H 6.760439 10.823906 14.448629 8.405989 9.670330 48 H 7.097879 9.900850 12.327834 6.218330 8.362465 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926563 13.013885 0.000000 10 C 3.206089 2.955353 4.401926 10.343936 0.000000 11 C 2.479771 4.452520 5.824830 10.010084 1.553492 12 C 3.578121 2.420345 3.594050 10.431939 1.543457 13 C 4.636084 3.281086 4.147203 11.760138 1.526418 14 C 2.980689 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074044 4.245448 12.876851 2.557954 17 C 5.434105 3.598615 4.517768 12.113385 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389744 19 C 6.826808 4.960224 4.705505 14.159704 3.846174 20 C 6.768898 4.565714 4.953678 13.457302 3.829718 21 C 6.083198 2.197313 1.321075 12.483416 3.520755 22 C 2.309340 6.452528 7.902718 7.752306 4.739248 23 C 7.345140 5.140579 5.021294 14.397172 4.310287 24 C 2.448477 6.838348 8.750740 5.378755 5.505756 25 C 6.509429 1.320305 1.352107 12.076863 4.057655 26 C 3.734517 7.966557 9.785669 4.820134 6.773422 27 C 2.820505 6.748518 8.843595 4.820528 5.594281 28 C 4.865262 8.865851 10.773487 3.501909 7.877768 29 C 4.201955 7.785018 9.922316 3.501764 6.885854 30 C 5.056009 8.788071 10.840013 2.586259 7.930613 31 C 6.448481 9.941444 12.018987 1.159561 9.250378 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017795 2.715225 4.196072 9.464403 2.150590 34 H 3.977655 3.295389 3.911183 11.033740 2.194109 35 H 2.727814 5.317392 7.084551 9.207435 2.809682 36 H 4.013311 5.451976 6.765732 10.959601 2.750764 37 H 3.219196 6.383880 7.831075 10.051028 3.485416 38 H 3.789998 2.022842 4.123777 9.716348 1.926985 39 H 5.191646 3.547492 4.891104 11.394703 2.708172 40 H 7.568696 5.763564 5.187533 15.010757 4.704404 41 H 7.498559 5.172980 5.592718 13.845707 4.699414 42 H 6.386682 3.221632 2.148601 13.040639 3.915748 43 H 3.348696 7.281804 8.626860 7.722536 5.747006 44 H 7.239500 2.096557 2.144253 12.324687 4.891243 45 H 4.094883 8.304384 9.957646 5.620082 7.044979 46 H 2.438863 6.064658 8.217550 5.637022 4.838419 47 H 5.828485 9.780685 11.619526 3.483735 8.844234 48 H 4.828515 7.984402 10.186830 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166354 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871374 18 C 3.659972 4.400566 5.861014 4.259168 2.213808 19 C 4.437006 4.368970 2.443186 4.850223 5.816257 20 C 4.712426 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376802 22 C 3.901956 4.473608 6.137143 4.769676 2.429288 23 C 5.049901 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544055 6.993834 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641892 8.275837 6.581763 4.716047 27 C 5.193601 5.855001 7.017610 5.293069 4.109040 28 C 7.334699 7.787188 9.377776 7.640221 5.960081 29 C 6.551962 7.125515 8.283529 6.557397 5.490748 30 C 7.512254 8.002907 9.385546 7.633565 6.287918 31 C 8.883953 9.332404 10.683359 8.931433 7.696349 32 H 1.090422 2.802205 2.632013 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756101 3.736588 39 H 3.718165 3.897221 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641034 6.465980 41 H 5.587574 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230440 5.516702 43 H 4.933421 5.329698 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773826 8.533737 6.910361 4.843382 46 H 4.539675 5.299210 6.185934 4.506538 3.701971 47 H 8.272089 8.666233 10.353249 8.623247 6.853544 48 H 7.011935 7.589916 8.540371 6.864741 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743559 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410688 4.182263 6.836478 4.138223 4.804115 22 C 6.631675 7.218597 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715179 1.466500 9.231236 9.083477 25 C 4.525716 4.135701 7.347300 5.119575 4.766330 26 C 9.090080 9.062553 2.502876 10.450998 10.430044 27 C 8.091654 7.500106 2.474411 9.379030 8.864361 28 C 10.282304 10.051873 3.768529 11.633162 11.429284 29 C 9.407501 8.662779 3.750552 10.676321 10.014027 30 C 10.429310 9.877545 4.258803 11.740245 11.245337 31 C 11.772173 11.092158 5.685481 13.067058 12.447779 32 H 2.762477 3.830729 4.305398 3.980669 4.796941 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200788 4.651003 4.234489 5.202745 35 H 4.557931 3.782471 4.044918 5.573187 4.940644 36 H 3.381484 2.936557 5.318355 4.156432 3.786628 37 H 4.560223 4.568664 4.300817 5.513717 5.517133 38 H 3.949351 2.842644 4.895404 4.994827 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353147 4.695439 7.065722 4.017385 5.210513 43 H 7.544019 8.250231 2.210283 8.889652 9.512394 44 H 5.393261 4.648681 8.085242 5.858486 5.160901 45 H 9.206346 9.448692 2.733146 10.574242 10.794314 46 H 7.338006 6.552439 2.660211 8.576767 7.901043 47 H 11.206772 11.074437 4.640932 12.568370 12.452174 48 H 9.750040 8.750467 4.615133 10.960440 10.063465 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896164 2.531850 9.738071 0.000000 25 C 2.087128 7.657137 5.202362 8.122366 0.000000 26 C 8.912048 3.017938 11.033322 1.399094 9.211226 27 C 8.140915 3.764918 9.692012 1.398718 8.031313 28 C 9.995278 4.397662 12.129704 2.417545 10.091999 29 C 9.311877 4.943819 10.918176 2.418290 9.023365 30 C 10.180740 5.202235 12.081983 2.792497 10.010056 31 C 11.435970 6.605465 13.346884 4.219194 11.123317 32 H 4.767362 4.221350 4.829376 5.677517 5.908336 33 H 3.238353 3.780925 6.088336 4.661785 3.880025 34 H 2.642349 4.406194 5.187508 5.937282 4.126707 35 H 6.316049 4.846363 5.701779 4.825974 6.494117 36 H 5.972493 5.788609 4.296800 6.344104 6.424784 37 H 6.863833 4.692762 5.909633 5.329515 7.510076 38 H 3.744431 5.590373 5.040450 5.599349 3.221509 39 H 4.668132 7.182933 3.363000 7.318859 4.213465 40 H 4.589899 8.502861 2.156405 9.959574 5.817652 41 H 5.635228 9.353976 2.137014 9.740744 5.274190 42 H 1.077115 6.822269 4.895851 8.238253 3.143541 43 H 7.510258 1.076282 9.768353 2.937915 8.440970 44 H 3.128000 8.504366 5.727430 8.732384 1.077059 45 H 9.000804 2.719396 11.276774 2.156605 9.518228 46 H 7.564367 4.027192 8.791867 2.139454 7.352780 47 H 10.826399 5.055564 13.115517 3.397027 10.980852 48 H 9.685472 5.882179 11.069333 3.398071 9.184544 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367418 33 H 5.702858 5.015433 6.812554 6.246649 7.051483 34 H 6.926132 6.455699 8.163738 7.767700 8.539662 35 H 6.178022 4.575538 7.103500 5.757194 6.927187 36 H 7.653865 6.268808 8.694712 7.498282 8.630452 37 H 6.516986 5.459077 7.590377 6.699672 7.673568 38 H 6.893173 5.304345 7.759155 6.382686 7.540151 39 H 8.694830 6.926195 9.576345 7.996840 9.269789 40 H 11.122591 10.212816 12.353145 11.537404 12.547652 41 H 11.112822 9.388593 12.037276 10.458535 11.743521 42 H 9.189159 8.637049 10.351279 9.863102 10.662414 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824054 8.501867 10.603490 9.386231 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369727 3.318822 0.000000 34 H 9.909637 2.561361 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686477 0.000000 36 H 9.899627 2.502526 4.719790 4.512961 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712975 4.021778 2.544818 3.482210 3.454302 39 H 10.416269 4.278372 4.487961 4.651815 3.448694 40 H 13.900904 4.516144 6.118426 4.701626 6.456238 41 H 12.881474 5.765941 6.551650 6.204199 5.486978 42 H 11.963629 4.685914 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596222 5.166092 5.904497 44 H 11.431841 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859217 6.894238 6.664304 46 H 4.584629 5.546048 4.577480 5.998508 3.685786 47 H 2.667699 8.937587 7.673793 8.976722 8.130974 48 H 2.667345 8.015181 6.766037 8.330095 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792656 0.000000 39 H 3.061478 4.608893 2.381230 0.000000 40 H 4.977972 6.181912 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493339 4.286114 42 H 6.206980 6.988948 4.556933 5.337568 4.233709 43 H 6.830313 5.665798 6.565453 8.234395 9.341083 44 H 7.102100 8.264602 3.738403 4.569293 6.585288 45 H 7.989374 6.769392 7.382090 9.192568 11.158786 46 H 5.410884 4.803490 4.448934 5.924403 9.460407 47 H 9.689951 8.521305 8.766953 10.624887 13.251726 48 H 7.718221 7.075964 6.508005 7.980974 11.877219 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468765 0.000000 44 H 5.468511 4.156261 9.291875 0.000000 45 H 11.550455 9.158627 2.244490 10.208174 0.000000 46 H 8.378186 8.119714 4.776439 7.795964 4.282052 47 H 13.082083 11.137570 4.688978 11.499932 2.448326 48 H 10.401966 10.321743 6.323696 9.439369 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199169416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801006128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-15144.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2394 756. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000677 -0.000003260 -0.000002023 2 9 0.000000396 -0.000003338 -0.000000847 3 9 0.000000120 0.000000001 -0.000000520 4 8 -0.000000231 0.000001371 0.000000621 5 7 -0.000000601 -0.000001672 0.000003026 6 7 0.000000296 0.000000142 -0.000001446 7 7 -0.000000843 -0.000000218 0.000003887 8 7 -0.000001009 -0.000002297 0.000005112 9 7 -0.000000427 0.000004823 0.000000379 10 6 0.000000033 -0.000000282 0.000000012 11 6 0.000000446 -0.000000644 -0.000001879 12 6 -0.000000185 -0.000001810 0.000001350 13 6 0.000000040 -0.000000219 -0.000000124 14 6 0.000000606 0.000001013 -0.000003100 15 6 0.000000470 -0.000001006 -0.000001682 16 6 0.000000228 -0.000001751 -0.000000495 17 6 -0.000000136 0.000001406 0.000000133 18 6 0.000000286 -0.000000648 -0.000001323 19 6 0.000000284 -0.000001711 -0.000000676 20 6 -0.000000107 0.000001498 0.000000022 21 6 -0.000000584 -0.000002899 0.000003693 22 6 0.000000515 -0.000002512 -0.000001631 23 6 0.000000082 -0.000000061 -0.000000421 24 6 0.000000211 0.000000497 -0.000000986 25 6 -0.000001009 -0.000000472 0.000005179 26 6 0.000000243 -0.000000160 -0.000000994 27 6 -0.000000015 0.000002309 -0.000000632 28 6 0.000000077 0.000000915 -0.000000677 29 6 -0.000000167 0.000003456 -0.000000229 30 6 -0.000000154 0.000002752 -0.000000304 31 6 -0.000000244 0.000003910 0.000000071 32 1 0.000000627 -0.000001824 -0.000002369 33 1 -0.000000239 -0.000001630 0.000001645 34 1 0.000000043 -0.000003167 0.000000787 35 1 0.000000413 0.000002201 -0.000002583 36 1 0.000000605 0.000001335 -0.000003184 37 1 0.000000911 0.000000729 -0.000004420 38 1 -0.000000514 0.000001429 0.000001909 39 1 -0.000000275 0.000002604 0.000000469 40 1 0.000000414 -0.000002929 -0.000001012 41 1 -0.000000236 0.000002759 0.000000244 42 1 -0.000000372 -0.000004182 0.000003041 43 1 0.000000596 -0.000003413 -0.000001695 44 1 -0.000001386 0.000000438 0.000006204 45 1 0.000000397 -0.000001590 -0.000001359 46 1 -0.000000078 0.000002866 -0.000000544 47 1 0.000000141 0.000000378 -0.000000714 48 1 -0.000000346 0.000004865 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000018 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= -5.91D-12 DEPred=-3.00D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.50588363D-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= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 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D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.541229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564551 2.599845 2 9 0 -3.557523 -0.954959 1.730060 3 9 0 -6.923278 -0.957164 -1.512508 4 8 0 -0.782780 0.322835 -1.210377 5 7 0 -2.190309 1.985953 0.815405 6 7 0 1.565142 -1.041406 0.233796 7 7 0 -1.982453 2.729213 -0.292480 8 7 0 -3.806089 3.454695 0.810821 9 7 0 8.666797 0.761355 -1.745558 10 6 0 -1.503947 -0.181641 -0.113381 11 6 0 -0.863044 -1.543065 0.272760 12 6 0 -1.380800 0.813995 1.059566 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774473 -2.470796 -0.935627 15 6 0 0.493390 -1.361059 0.887099 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407207 -0.213515 -1.795958 18 6 0 2.658291 -0.932641 1.062053 19 6 0 -5.260553 -0.968899 0.133982 20 6 0 -4.733961 -0.399605 -2.159412 21 6 0 -3.286106 2.421696 1.449390 22 6 0 2.398955 -1.179841 2.382899 23 6 0 -5.637167 -0.774501 -1.182767 24 6 0 3.955671 -0.572923 0.480650 25 6 0 -2.976473 3.597021 -0.247326 26 6 0 5.120969 -0.529065 1.253711 27 6 0 4.036768 -0.265025 -0.881347 28 6 0 6.332995 -0.185568 0.687563 29 6 0 5.244099 0.079095 -1.459183 30 6 0 6.400921 0.121008 -0.675746 31 6 0 7.650907 0.474443 -1.265733 32 1 0 -1.516425 -1.984723 1.025788 33 1 0 -0.338446 1.115719 1.144993 34 1 0 -1.705064 0.377089 1.998842 35 1 0 -0.101381 -2.047764 -1.676938 36 1 0 -1.756111 -2.607126 -1.386224 37 1 0 -0.393853 -3.444485 -0.632670 38 1 0 -1.026625 1.258995 -1.300816 39 1 0 -2.679432 0.074227 -2.539687 40 1 0 -5.971772 -1.258451 0.891821 41 1 0 -5.066948 -0.258626 -3.176645 42 1 0 -3.653570 1.968086 2.354588 43 1 0 3.073661 -1.158540 3.221171 44 1 0 -3.098456 4.356335 -1.001395 45 1 0 5.086138 -0.769563 2.306663 46 1 0 3.136933 -0.299035 -1.476878 47 1 0 7.227895 -0.155352 1.291812 48 1 0 5.297865 0.316054 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941249 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858660 7 N 5.852339 4.488277 6.284074 2.841198 1.350203 8 N 7.008619 4.511300 5.880410 4.799394 2.183568 9 N 9.328522 12.824182 15.686238 9.474874 11.222073 10 C 3.786708 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883901 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251645 9.921463 4.310583 5.664622 19 C 6.520859 2.334088 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785907 3.399153 5.780878 4.212626 1.338873 22 C 1.710329 5.996366 10.105830 5.029225 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066700 5.110272 6.665806 25 C 6.972069 4.996818 6.157805 4.057099 2.083985 26 C 4.692451 8.701983 12.365238 6.453814 7.744172 27 C 4.963107 8.060316 11.000001 4.866403 6.835375 28 C 6.063483 9.975024 13.459734 7.382066 8.796508 29 C 6.277297 9.418550 12.211542 6.036936 8.005016 30 C 6.748448 10.301273 13.393913 7.206395 8.916882 31 C 8.171240 11.689605 14.646408 8.435232 10.171791 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072518 34 H 3.184651 2.297433 6.429585 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510324 5.181338 36 H 4.820731 3.960551 5.425674 3.092405 5.111953 37 H 3.909478 4.667873 7.042320 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938880 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408295 42 H 5.648139 2.990560 5.848291 4.863873 2.123803 43 H 2.442527 6.799813 11.062869 6.058484 6.586723 44 H 7.925311 5.990111 6.566869 4.655658 3.121571 45 H 4.421453 8.664856 12.603465 6.928716 7.922335 46 H 4.892313 7.451874 10.081778 3.977674 6.233396 47 H 6.760437 10.823893 14.448626 8.405982 9.670300 48 H 7.097881 9.900872 12.327860 6.218372 8.362536 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589552 10.926593 13.013917 0.000000 10 C 3.206093 2.955353 4.401925 10.343949 0.000000 11 C 2.479771 4.452520 5.824828 10.010087 1.553492 12 C 3.578126 2.420345 3.594049 10.431956 1.543457 13 C 4.636088 3.281087 4.147199 11.760151 1.526418 14 C 2.980688 5.377076 6.881294 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245447 12.876861 2.557954 17 C 5.434110 3.598614 4.517761 12.113402 2.540567 18 C 1.375796 6.064687 7.816651 6.845031 4.389746 19 C 6.826809 4.960226 4.705503 14.159715 3.846174 20 C 6.768903 4.565713 4.953671 13.457319 3.829719 21 C 6.083203 2.197313 1.321075 12.483442 3.520754 22 C 2.309340 6.452525 7.902716 7.752306 4.739247 23 C 7.345143 5.140579 5.021288 14.397186 4.310287 24 C 2.448478 6.838359 8.750751 5.378755 5.505761 25 C 6.509436 1.320305 1.352107 12.076897 4.057655 26 C 3.734518 7.966535 9.785645 4.820134 6.773415 27 C 2.820505 6.748573 8.843650 4.820528 5.594305 28 C 4.865264 8.865839 10.773473 3.501910 7.877765 29 C 4.201956 7.785074 9.922373 3.501764 6.885877 30 C 5.056010 8.788094 10.840037 2.586259 7.930624 31 C 6.448483 9.941471 12.019015 1.159561 9.250390 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017800 2.715225 4.196072 9.464421 2.150590 34 H 3.977658 3.295389 3.911183 11.033753 2.194109 35 H 2.727812 5.317393 7.084550 9.207433 2.809683 36 H 4.013310 5.451974 6.765728 10.959598 2.750763 37 H 3.219194 6.383880 7.831072 10.051019 3.485416 38 H 3.790005 2.022842 4.123775 9.716371 1.926985 39 H 5.191652 3.547488 4.891096 11.394723 2.708172 40 H 7.568697 5.763567 5.187532 15.010766 4.704404 41 H 7.498564 5.172978 5.592710 13.845726 4.699414 42 H 6.386686 3.221632 2.148601 13.040661 3.915747 43 H 3.348696 7.281803 8.626858 7.722536 5.747005 44 H 7.239506 2.096557 2.144254 12.324725 4.891242 45 H 4.094886 8.304334 9.957590 5.620082 7.044962 46 H 2.438862 6.064750 8.217639 5.637022 4.838457 47 H 5.828487 9.780654 11.619491 3.483735 8.844225 48 H 4.828515 7.984487 10.186916 3.483564 7.229458 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400568 5.861016 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473605 6.137142 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993839 5.289804 3.574038 25 C 5.581896 3.464011 3.998342 6.491608 6.157063 26 C 6.148079 6.641875 8.275833 6.581774 4.716048 27 C 5.193602 5.855038 7.017631 5.293053 4.109041 28 C 7.334701 7.787178 9.377775 7.640230 5.960082 29 C 6.551964 7.125550 8.283550 6.557383 5.490749 30 C 7.512257 8.002920 9.385557 7.633562 6.287920 31 C 8.883956 9.332419 10.683372 8.931430 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944615 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334654 6.773788 8.533723 6.910384 4.843384 46 H 4.539676 5.299273 6.185966 4.506506 3.701972 47 H 8.272092 8.666210 10.353243 8.623262 6.853545 48 H 7.011936 7.589967 8.540401 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182259 6.836480 4.138221 4.804110 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715186 1.466500 9.231239 9.083484 25 C 4.525716 4.135696 7.347304 5.119575 4.766326 26 C 9.090074 9.062551 2.502876 10.450993 10.430044 27 C 8.091671 7.500128 2.474412 9.379046 8.864381 28 C 10.282301 10.051875 3.768529 11.633160 11.429287 29 C 9.407518 8.662802 3.750553 10.676338 10.014049 30 C 10.429318 9.877559 4.258803 11.740253 11.245351 31 C 11.772182 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630852 5.440120 5.704021 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557933 3.782475 4.044918 5.573189 4.940648 36 H 3.381484 2.936558 5.318355 4.156432 3.786629 37 H 4.560221 4.568666 4.300817 5.513715 5.517134 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353145 4.695435 7.065723 4.017383 5.210508 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393261 4.648676 8.085247 5.858486 5.160896 45 H 9.206331 9.448683 2.733147 10.574228 10.794306 46 H 7.338033 6.552472 2.660212 8.576792 7.901072 47 H 11.206763 11.074434 4.640932 12.568363 12.452173 48 H 9.750065 8.750500 4.615133 10.960465 10.063495 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761451 8.800995 0.000000 24 C 7.896173 2.531850 9.738076 0.000000 25 C 2.087129 7.657135 5.202360 8.122377 0.000000 26 C 8.912025 3.017935 11.033320 1.399095 9.211203 27 C 8.140963 3.764920 9.692029 1.398718 8.031371 28 C 9.995264 4.397660 12.129705 2.417545 10.091986 29 C 9.311927 4.943820 10.918195 2.418290 9.023426 30 C 10.180760 5.202235 12.081994 2.792497 10.010082 31 C 11.435994 6.605466 13.346897 4.219194 11.123347 32 H 4.767362 4.221349 4.829375 5.677517 5.908335 33 H 3.238353 3.780922 6.088336 4.661793 3.880025 34 H 2.642349 4.406189 5.187507 5.937285 4.126707 35 H 6.316049 4.846364 5.701783 4.825973 6.494116 36 H 5.972491 5.788610 4.296801 6.344104 6.424781 37 H 6.863831 4.692765 5.909633 5.329513 7.510075 38 H 3.744431 5.590373 5.040450 5.599359 3.221508 39 H 4.668126 7.182935 3.363000 7.318868 4.213459 40 H 4.589899 8.502857 2.156405 9.959576 5.817653 41 H 5.635222 9.353976 2.137014 9.740752 5.274184 42 H 1.077115 6.822265 4.895847 8.238260 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504364 5.727428 8.732397 1.077059 45 H 9.000752 2.719392 11.276764 2.156605 9.518173 46 H 7.564446 4.027196 8.791893 2.139454 7.352875 47 H 10.826367 5.055562 13.115513 3.397027 10.980818 48 H 9.685546 5.882181 11.069360 3.398071 9.184636 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118208 8.060072 7.492604 8.367419 33 H 5.702837 5.015477 6.812541 6.246690 7.051498 34 H 6.926115 6.455729 8.163727 7.767729 8.539672 35 H 6.178033 4.575521 7.103509 5.757179 6.927185 36 H 7.653876 6.268794 8.694721 7.498270 8.630450 37 H 6.517006 5.459048 7.590391 6.699645 7.673562 38 H 6.893162 5.304388 7.759150 6.382729 7.540171 39 H 8.694831 6.926220 9.576350 7.996866 9.269805 40 H 11.122584 10.212830 12.353141 11.537419 12.547658 41 H 11.112823 9.388614 12.037281 10.458558 11.743536 42 H 9.189136 8.637092 10.351265 9.863146 10.662430 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824031 8.501929 10.603477 9.386298 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369744 3.318823 0.000000 34 H 9.909649 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970894 2.478217 4.894754 4.821676 1.768294 38 H 8.712997 4.021778 2.544818 3.482209 3.454302 39 H 10.416288 4.278373 4.487961 4.651814 3.448699 40 H 13.900912 4.516142 6.118427 4.701626 6.456240 41 H 12.881491 5.765940 6.551649 6.204198 5.486984 42 H 11.963649 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166087 5.904497 44 H 11.431875 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834552 5.859171 6.894200 6.664325 46 H 4.584628 5.546046 4.577553 5.998559 3.685750 47 H 2.667699 8.937589 7.673766 8.976700 8.130989 48 H 2.667345 8.015179 6.766096 8.330138 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608895 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337563 4.233709 43 H 6.830314 5.665800 6.565454 8.234396 9.341077 44 H 7.102096 8.264601 3.738402 4.569286 6.585289 45 H 7.989394 6.769431 7.382061 9.192561 11.158771 46 H 5.410857 4.803435 4.449007 5.924440 9.460429 47 H 9.689965 8.521330 8.766937 10.624887 13.251718 48 H 7.718200 7.075921 6.508068 7.981010 11.877241 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468505 4.156261 9.291875 0.000000 45 H 11.550449 9.158576 2.244481 10.208117 0.000000 46 H 8.378216 8.119784 4.776444 7.796065 4.282053 47 H 13.082084 11.137538 4.688973 11.499897 2.448325 48 H 10.401997 10.321809 6.323699 9.439470 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194578765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796415494 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000572 -0.000003187 -0.000002001 2 9 0.000000413 -0.000003351 -0.000000758 3 9 0.000000058 -0.000000003 -0.000000554 4 8 -0.000000240 0.000001398 0.000000663 5 7 -0.000000400 -0.000001772 0.000002861 6 7 0.000000241 0.000000141 -0.000001275 7 7 -0.000000943 -0.000000228 0.000004093 8 7 -0.000000914 -0.000001943 0.000005001 9 7 -0.000000460 0.000004839 0.000000405 10 6 -0.000000063 -0.000000318 0.000000091 11 6 0.000000490 -0.000000622 -0.000001812 12 6 -0.000000122 -0.000001835 0.000001333 13 6 0.000000042 -0.000000226 -0.000000107 14 6 0.000000596 0.000001068 -0.000003044 15 6 0.000000426 -0.000001132 -0.000001838 16 6 0.000000321 -0.000001677 -0.000000735 17 6 -0.000000097 0.000001386 0.000000220 18 6 0.000000521 -0.000000569 -0.000001472 19 6 0.000000182 -0.000001717 -0.000000718 20 6 -0.000000076 0.000001510 -0.000000006 21 6 -0.000000587 -0.000002944 0.000003579 22 6 0.000000567 -0.000002527 -0.000001750 23 6 0.000000143 -0.000000077 -0.000000287 24 6 0.000000119 0.000000502 -0.000001007 25 6 -0.000001157 -0.000000616 0.000005185 26 6 0.000000077 -0.000000231 -0.000001117 27 6 -0.000000115 0.000002300 -0.000000331 28 6 0.000000096 0.000000846 -0.000000478 29 6 -0.000000428 0.000003475 -0.000000382 30 6 -0.000000221 0.000002713 -0.000000119 31 6 0.000000134 0.000003988 -0.000000134 32 1 0.000000654 -0.000001801 -0.000002401 33 1 -0.000000280 -0.000001631 0.000001649 34 1 0.000000052 -0.000003140 0.000000786 35 1 0.000000413 0.000002187 -0.000002596 36 1 0.000000608 0.000001323 -0.000003193 37 1 0.000000923 0.000000709 -0.000004434 38 1 -0.000000486 0.000001432 0.000001872 39 1 -0.000000291 0.000002593 0.000000461 40 1 0.000000425 -0.000002921 -0.000001007 41 1 -0.000000243 0.000002753 0.000000231 42 1 -0.000000426 -0.000004254 0.000003143 43 1 0.000000620 -0.000003419 -0.000001650 44 1 -0.000001387 0.000000420 0.000006241 45 1 0.000000420 -0.000001631 -0.000001352 46 1 -0.000000038 0.000002911 -0.000000553 47 1 0.000000173 0.000000346 -0.000000741 48 1 -0.000000312 0.000004932 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000063 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= 1.96D-11 DEPred=-9.54D-12 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.07170218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 -0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.593554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564554 2.599851 2 9 0 -3.557524 -0.954946 1.730063 3 9 0 -6.923277 -0.957165 -1.512507 4 8 0 -0.782778 0.322825 -1.210379 5 7 0 -2.190303 1.985954 0.815395 6 7 0 1.565139 -1.041408 0.233801 7 7 0 -1.982446 2.729209 -0.292493 8 7 0 -3.806079 3.454702 0.810805 9 7 0 8.666787 0.761376 -1.745559 10 6 0 -1.503946 -0.181645 -0.113380 11 6 0 -0.863046 -1.543068 0.272768 12 6 0 -1.380797 0.813997 1.059561 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774476 -2.470805 -0.935615 15 6 0 0.493389 -1.361061 0.887105 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407205 -0.213526 -1.795959 18 6 0 2.658290 -0.932644 1.062058 19 6 0 -5.260554 -0.968893 0.133985 20 6 0 -4.733959 -0.399615 -2.159412 21 6 0 -3.286099 2.421705 1.449378 22 6 0 2.398956 -1.179845 2.382903 23 6 0 -5.637166 -0.774503 -1.182766 24 6 0 3.955669 -0.572923 0.480653 25 6 0 -2.976463 3.597021 -0.247343 26 6 0 5.120975 -0.529104 1.253703 27 6 0 4.036754 -0.264983 -0.881335 28 6 0 6.332999 -0.185601 0.687554 29 6 0 5.244084 0.079144 -1.459172 30 6 0 6.400915 0.121018 -0.675745 31 6 0 7.650899 0.474459 -1.265734 32 1 0 -1.516428 -1.984721 1.025797 33 1 0 -0.338443 1.115719 1.144987 34 1 0 -1.705062 0.377096 1.998840 35 1 0 -0.101384 -2.047778 -1.676928 36 1 0 -1.756114 -2.607136 -1.386211 37 1 0 -0.393856 -3.444493 -0.632654 38 1 0 -1.026621 1.258985 -1.300823 39 1 0 -2.679428 0.074210 -2.539690 40 1 0 -5.971774 -1.258439 0.891825 41 1 0 -5.066944 -0.258642 -3.176647 42 1 0 -3.653564 1.968098 2.354579 43 1 0 3.073663 -1.158543 3.221174 44 1 0 -3.098445 4.356332 -1.001415 45 1 0 5.086152 -0.769639 2.306647 46 1 0 3.136913 -0.298963 -1.476858 47 1 0 7.227905 -0.155417 1.291795 48 1 0 5.297842 0.316136 -2.511843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858655 7 N 5.852346 4.488274 6.284075 2.841198 1.350203 8 N 7.008626 4.511298 5.880415 4.799395 2.183568 9 N 9.328522 12.824176 15.686229 9.474862 11.222053 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445130 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719840 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251646 9.921462 4.310582 5.664619 19 C 6.520862 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583732 21 C 5.785914 3.399151 5.780881 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029227 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066697 5.110267 6.665799 25 C 6.972076 4.996816 6.157807 4.057099 2.083985 26 C 4.692452 8.701989 12.365240 6.453819 7.744186 27 C 4.963106 8.060305 10.999990 4.866382 6.835339 28 C 6.063484 9.975027 13.459734 7.382067 8.796515 29 C 6.277296 9.418539 12.211530 6.036915 8.004980 30 C 6.748448 10.301268 13.393907 7.206386 8.916867 31 C 8.171240 11.689600 14.646400 8.435221 10.171773 32 H 2.788484 2.392175 6.060766 3.295982 4.032944 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910477 2.510323 5.181337 36 H 4.820729 3.960553 5.425674 3.092406 5.111954 37 H 3.909473 4.667876 7.042320 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938883 2.573587 2.603255 5.817675 4.983117 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648146 2.990558 5.848294 4.863873 2.123803 43 H 2.442527 6.799817 11.062871 6.058486 6.586728 44 H 7.925318 5.990109 6.566872 4.655659 3.121571 45 H 4.421454 8.664868 12.603471 6.928729 7.922369 46 H 4.892310 7.451855 10.081762 3.977638 6.233338 47 H 6.760438 10.823900 14.448629 8.405988 9.670319 48 H 7.097879 9.900855 12.327843 6.218343 8.362483 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589551 10.926570 13.013891 0.000000 10 C 3.206090 2.955353 4.401926 10.343940 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578121 2.420345 3.594050 10.431942 1.543457 13 C 4.636085 3.281087 4.147202 11.760142 1.526418 14 C 2.980690 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074045 4.245448 12.876854 2.557954 17 C 5.434107 3.598616 4.517766 12.113391 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389744 19 C 6.826808 4.960225 4.705505 14.159708 3.846174 20 C 6.768900 4.565715 4.953677 13.457309 3.829718 21 C 6.083197 2.197313 1.321075 12.483421 3.520754 22 C 2.309340 6.452529 7.902719 7.752306 4.739248 23 C 7.345141 5.140580 5.021293 14.397177 4.310287 24 C 2.448478 6.838351 8.750742 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076871 4.057655 26 C 3.734517 7.966550 9.785661 4.820135 6.773420 27 C 2.820505 6.748533 8.843609 4.820528 5.594288 28 C 4.865262 8.865847 10.773481 3.501910 7.877767 29 C 4.201955 7.785032 9.922330 3.501764 6.885860 30 C 5.056009 8.788076 10.840018 2.586259 7.930616 31 C 6.448482 9.941450 12.018993 1.159561 9.250382 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464405 2.150590 34 H 3.977654 3.295389 3.911183 11.033741 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809682 36 H 4.013311 5.451975 6.765731 10.959601 2.750763 37 H 3.219196 6.383880 7.831074 10.051027 3.485416 38 H 3.790000 2.022842 4.123776 9.716355 1.926985 39 H 5.191648 3.547492 4.891102 11.394711 2.708172 40 H 7.568696 5.763565 5.187533 15.010760 4.704404 41 H 7.498561 5.172981 5.592717 13.845715 4.699414 42 H 6.386681 3.221632 2.148601 13.040642 3.915747 43 H 3.348696 7.281807 8.626862 7.722536 5.747007 44 H 7.239501 2.096557 2.144254 12.324696 4.891243 45 H 4.094884 8.304369 9.957628 5.620082 7.044974 46 H 2.438863 6.064683 8.217575 5.637023 4.838430 47 H 5.828486 9.780675 11.619514 3.483735 8.844231 48 H 4.828515 7.984424 10.186852 3.483564 7.229435 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400566 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544055 6.993836 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157063 26 C 6.148077 6.641886 8.275836 6.581767 4.716047 27 C 5.193601 5.855010 7.017617 5.293065 4.109040 28 C 7.334700 7.787184 9.377776 7.640224 5.960082 29 C 6.551963 7.125523 8.283536 6.557394 5.490748 30 C 7.512255 8.002908 9.385549 7.633565 6.287919 31 C 8.883955 9.332406 10.683363 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230440 5.516702 43 H 4.933420 5.329700 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773814 8.533733 6.910368 4.843383 46 H 4.539676 5.299227 6.185944 4.506529 3.701972 47 H 8.272090 8.666225 10.353247 8.623252 6.853544 48 H 7.011935 7.589928 8.540380 6.864735 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182262 6.836478 4.138222 4.804114 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715182 1.466500 9.231236 9.083480 25 C 4.525716 4.135700 7.347301 5.119575 4.766330 26 C 9.090078 9.062553 2.502876 10.450996 10.430045 27 C 8.091659 7.500114 2.474411 9.379035 8.864368 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407506 8.662787 3.750553 10.676326 10.014035 30 C 10.429312 9.877550 4.258803 11.740247 11.245343 31 C 11.772175 11.092164 5.685481 13.067061 12.447785 32 H 2.762476 3.830728 4.305397 3.980668 4.796939 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651002 4.234489 5.202745 35 H 4.557933 3.782473 4.044918 5.573189 4.940646 36 H 3.381485 2.936557 5.318355 4.156433 3.786628 37 H 4.560223 4.568664 4.300817 5.513716 5.517133 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353146 4.695438 7.065721 4.017384 5.210512 43 H 7.544017 8.250232 2.210283 8.889650 9.512394 44 H 5.393261 4.648681 8.085244 5.858487 5.160901 45 H 9.206341 9.448690 2.733146 10.574237 10.794312 46 H 7.338014 6.552450 2.660211 8.576775 7.901053 47 H 11.206768 11.074437 4.640932 12.568368 12.452175 48 H 9.750048 8.750478 4.615133 10.960448 10.063475 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761454 8.800997 0.000000 24 C 7.896165 2.531850 9.738073 0.000000 25 C 2.087128 7.657139 5.202363 8.122368 0.000000 26 C 8.912040 3.017937 11.033321 1.399094 9.211219 27 C 8.140927 3.764918 9.692017 1.398718 8.031329 28 C 9.995272 4.397661 12.129705 2.417545 10.091994 29 C 9.311889 4.943819 10.918183 2.418290 9.023380 30 C 10.180744 5.202235 12.081987 2.792497 10.010062 31 C 11.435975 6.605466 13.346889 4.219194 11.123324 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661786 3.880025 34 H 2.642349 4.406193 5.187508 5.937281 4.126707 35 H 6.316049 4.846363 5.701781 4.825974 6.494116 36 H 5.972492 5.788608 4.296801 6.344104 6.424784 37 H 6.863832 4.692761 5.909633 5.329515 7.510076 38 H 3.744431 5.590376 5.040450 5.599353 3.221509 39 H 4.668131 7.182935 3.363000 7.318863 4.213464 40 H 4.589899 8.502859 2.156405 9.959574 5.817653 41 H 5.635227 9.353977 2.137014 9.740747 5.274190 42 H 1.077115 6.822269 4.895850 8.238253 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440973 44 H 3.128000 8.504368 5.727431 8.732388 1.077059 45 H 9.000787 2.719395 11.276771 2.156605 9.518211 46 H 7.564388 4.027194 8.791876 2.139454 7.352807 47 H 10.826388 5.055563 13.115516 3.397027 10.980841 48 H 9.685491 5.882180 11.069342 3.398071 9.184568 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060070 7.492605 8.367419 33 H 5.702850 5.015443 6.812548 6.246658 7.051484 34 H 6.926125 6.455705 8.163732 7.767706 8.539663 35 H 6.178025 4.575534 7.103503 5.757190 6.927188 36 H 7.653869 6.268804 8.694715 7.498279 8.630452 37 H 6.516993 5.459070 7.590382 6.699666 7.673568 38 H 6.893170 5.304358 7.759154 6.382699 7.540157 39 H 8.694832 6.926204 9.576348 7.996849 9.269795 40 H 11.122588 10.212820 12.353143 11.537408 12.547653 41 H 11.112823 9.388601 12.037279 10.458543 11.743528 42 H 9.189150 8.637059 10.351272 9.863113 10.662416 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824047 8.501884 10.603485 9.386249 10.405852 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369729 3.318823 0.000000 34 H 9.909638 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454301 39 H 10.416277 4.278372 4.487961 4.651815 3.448696 40 H 13.900906 4.516143 6.118426 4.701626 6.456240 41 H 12.881481 5.765939 6.551650 6.204199 5.486980 42 H 11.963632 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596225 5.166091 5.904496 44 H 11.431849 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834549 5.859203 6.894225 6.664311 46 H 4.584629 5.546048 4.577498 5.998521 3.685776 47 H 2.667699 8.937587 7.673784 8.976713 8.130979 48 H 2.667345 8.015180 6.766051 8.330105 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233709 43 H 6.830313 5.665796 6.565457 8.234397 9.341080 44 H 7.102099 8.264602 3.738403 4.569292 6.585289 45 H 7.989380 6.769403 7.382082 9.192567 11.158780 46 H 5.410877 4.803475 4.448955 5.924415 9.460414 47 H 9.689956 8.521313 8.766949 10.624889 13.251723 48 H 7.718216 7.075953 6.508023 7.980987 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468511 4.156261 9.291879 0.000000 45 H 11.550454 9.158610 2.244487 10.208157 0.000000 46 H 8.378197 8.119732 4.776441 7.795992 4.282053 47 H 13.082085 11.137558 4.688976 11.499921 2.448326 48 H 10.401977 10.321759 6.323697 9.439396 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197427116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799263851 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1270 577. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000686 -0.000003247 -0.000001990 2 9 0.000000401 -0.000003341 -0.000000846 3 9 0.000000141 0.000000006 -0.000000518 4 8 -0.000000215 0.000001370 0.000000624 5 7 -0.000000633 -0.000001721 0.000003070 6 7 0.000000303 0.000000158 -0.000001425 7 7 -0.000000777 -0.000000154 0.000003867 8 7 -0.000000921 -0.000002275 0.000005167 9 7 -0.000000428 0.000004824 0.000000383 10 6 0.000000045 -0.000000278 0.000000002 11 6 0.000000416 -0.000000631 -0.000001869 12 6 -0.000000157 -0.000001844 0.000001339 13 6 0.000000053 -0.000000214 -0.000000104 14 6 0.000000609 0.000001012 -0.000003103 15 6 0.000000494 -0.000001050 -0.000001726 16 6 0.000000201 -0.000001757 -0.000000469 17 6 -0.000000160 0.000001407 0.000000088 18 6 0.000000255 -0.000000679 -0.000001323 19 6 0.000000272 -0.000001707 -0.000000707 20 6 -0.000000112 0.000001498 0.000000033 21 6 -0.000000639 -0.000002860 0.000003637 22 6 0.000000512 -0.000002493 -0.000001630 23 6 0.000000074 -0.000000067 -0.000000406 24 6 0.000000203 0.000000507 -0.000000991 25 6 -0.000001115 -0.000000524 0.000005154 26 6 0.000000268 -0.000000184 -0.000001001 27 6 -0.000000002 0.000002348 -0.000000637 28 6 0.000000091 0.000000933 -0.000000713 29 6 -0.000000136 0.000003447 -0.000000209 30 6 -0.000000165 0.000002746 -0.000000303 31 6 -0.000000275 0.000003902 0.000000082 32 1 0.000000630 -0.000001814 -0.000002366 33 1 -0.000000229 -0.000001630 0.000001646 34 1 0.000000037 -0.000003173 0.000000792 35 1 0.000000418 0.000002202 -0.000002584 36 1 0.000000597 0.000001333 -0.000003185 37 1 0.000000913 0.000000726 -0.000004419 38 1 -0.000000518 0.000001435 0.000001910 39 1 -0.000000265 0.000002607 0.000000470 40 1 0.000000420 -0.000002927 -0.000001013 41 1 -0.000000233 0.000002760 0.000000246 42 1 -0.000000367 -0.000004185 0.000003035 43 1 0.000000584 -0.000003407 -0.000001701 44 1 -0.000001378 0.000000431 0.000006212 45 1 0.000000396 -0.000001587 -0.000001346 46 1 -0.000000082 0.000002854 -0.000000546 47 1 0.000000132 0.000000383 -0.000000717 48 1 -0.000000343 0.000004859 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000025 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= -3.37D-11 DEPred=-2.59D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.32582919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68454 0.31546 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A54 1.92596 0.00000 -0.00000 0.00000 0.00000 1.92596 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0.00000 0.00000 2.07360 A74 2.10058 0.00000 -0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 0.00000 2.09044 A76 2.09979 -0.00000 -0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 0.00000 2.08993 A79 2.10075 -0.00000 -0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 -0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13789 D5 -2.88941 0.00000 0.00000 -0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 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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=-3.870649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564554 2.599849 2 9 0 -3.557524 -0.954949 1.730062 3 9 0 -6.923278 -0.957164 -1.512507 4 8 0 -0.782778 0.322827 -1.210379 5 7 0 -2.190304 1.985953 0.815397 6 7 0 1.565140 -1.041408 0.233799 7 7 0 -1.982448 2.729210 -0.292490 8 7 0 -3.806080 3.454701 0.810811 9 7 0 8.666789 0.761372 -1.745558 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272765 12 6 0 -1.380797 0.813996 1.059562 13 6 0 -2.968587 -0.394122 -0.487054 14 6 0 -0.774476 -2.470803 -0.935619 15 6 0 0.493389 -1.361061 0.887103 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213523 -1.795958 18 6 0 2.658290 -0.932643 1.062056 19 6 0 -5.260554 -0.968894 0.133984 20 6 0 -4.733960 -0.399612 -2.159412 21 6 0 -3.286099 2.421703 1.449382 22 6 0 2.398955 -1.179845 2.382902 23 6 0 -5.637166 -0.774502 -1.182766 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976465 3.597021 -0.247338 26 6 0 5.120972 -0.529092 1.253706 27 6 0 4.036758 -0.264996 -0.881339 28 6 0 6.332997 -0.185590 0.687557 29 6 0 5.244088 0.079129 -1.459175 30 6 0 6.400916 0.121016 -0.675745 31 6 0 7.650901 0.474456 -1.265733 32 1 0 -1.516427 -1.984722 1.025794 33 1 0 -0.338443 1.115718 1.144988 34 1 0 -1.705062 0.377094 1.998840 35 1 0 -0.101383 -2.047775 -1.676931 36 1 0 -1.756113 -2.607134 -1.386215 37 1 0 -0.393856 -3.444491 -0.632659 38 1 0 -1.026622 1.258987 -1.300821 39 1 0 -2.679430 0.074214 -2.539689 40 1 0 -5.971774 -1.258441 0.891824 41 1 0 -5.066946 -0.258638 -3.176647 42 1 0 -3.653564 1.968095 2.354582 43 1 0 3.073662 -1.158543 3.221173 44 1 0 -3.098447 4.356333 -1.001409 45 1 0 5.086147 -0.769614 2.306652 46 1 0 3.136919 -0.298985 -1.476864 47 1 0 7.227901 -0.155395 1.291801 48 1 0 5.297849 0.316111 -2.511848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518756 4.240062 6.279760 0.000000 5 N 4.941254 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666598 3.075631 4.858655 7 N 5.852344 4.488275 6.284075 2.841198 1.350203 8 N 7.008623 4.511299 5.880415 4.799395 2.183568 9 N 9.328522 12.824178 15.686232 9.474865 11.222057 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543439 2.883900 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399152 5.780881 4.212627 1.338873 22 C 1.710330 5.996367 10.105831 5.029226 5.791429 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665800 25 C 6.972074 4.996817 6.157807 4.057099 2.083985 26 C 4.692452 8.701986 12.365239 6.453817 7.744180 27 C 4.963107 8.060308 10.999993 4.866388 6.835348 28 C 6.063484 9.975026 13.459733 7.382066 8.796511 29 C 6.277297 9.418542 12.211533 6.036921 8.004989 30 C 6.748448 10.301269 13.393908 7.206388 8.916869 31 C 8.171240 11.689601 14.646403 8.435224 10.171777 32 H 2.788484 2.392175 6.060766 3.295982 4.032945 33 H 3.236955 3.872010 7.397241 2.524651 2.072518 34 H 3.184655 2.297433 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092405 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938882 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648144 2.990558 5.848294 4.863874 2.123803 43 H 2.442527 6.799815 11.062870 6.058485 6.586726 44 H 7.925315 5.990109 6.566871 4.655659 3.121571 45 H 4.421454 8.664863 12.603469 6.928724 7.922357 46 H 4.892311 7.451861 10.081767 3.977649 6.233355 47 H 6.760438 10.823897 14.448628 8.405985 9.670311 48 H 7.097880 9.900860 12.327848 6.218351 8.362498 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926575 13.013896 0.000000 10 C 3.206090 2.955353 4.401926 10.343942 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431944 1.543457 13 C 4.636086 3.281087 4.147202 11.760144 1.526418 14 C 2.980689 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245448 12.876856 2.557954 17 C 5.434108 3.598615 4.517766 12.113394 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389744 19 C 6.826808 4.960225 4.705505 14.159710 3.846174 20 C 6.768901 4.565714 4.953677 13.457312 3.829718 21 C 6.083198 2.197313 1.321075 12.483425 3.520755 22 C 2.309340 6.452528 7.902717 7.752306 4.739248 23 C 7.345142 5.140579 5.021293 14.397180 4.310287 24 C 2.448478 6.838352 8.750743 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076876 4.057655 26 C 3.734518 7.966544 9.785653 4.820135 6.773418 27 C 2.820505 6.748544 8.843620 4.820529 5.594292 28 C 4.865263 8.865842 10.773476 3.501910 7.877766 29 C 4.201955 7.785044 9.922341 3.501764 6.885865 30 C 5.056010 8.788080 10.840021 2.586259 7.930618 31 C 6.448483 9.941454 12.018997 1.159561 9.250384 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464408 2.150590 34 H 3.977655 3.295389 3.911183 11.033743 2.194109 35 H 2.727813 5.317392 7.084551 9.207436 2.809683 36 H 4.013311 5.451975 6.765732 10.959601 2.750763 37 H 3.219196 6.383880 7.831074 10.051026 3.485416 38 H 3.790001 2.022842 4.123776 9.716359 1.926985 39 H 5.191649 3.547491 4.891102 11.394714 2.708172 40 H 7.568696 5.763565 5.187533 15.010761 4.704404 41 H 7.498562 5.172980 5.592717 13.845718 4.699414 42 H 6.386681 3.221632 2.148601 13.040645 3.915747 43 H 3.348696 7.281805 8.626860 7.722536 5.747006 44 H 7.239502 2.096557 2.144254 12.324702 4.891243 45 H 4.094885 8.304356 9.957614 5.620082 7.044969 46 H 2.438862 6.064703 8.217593 5.637023 4.838438 47 H 5.828486 9.780667 11.619504 3.483735 8.844228 48 H 4.828515 7.984442 10.186870 3.483564 7.229441 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919797 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148078 6.641881 8.275834 6.581770 4.716047 27 C 5.193602 5.855017 7.017621 5.293062 4.109040 28 C 7.334700 7.787181 9.377775 7.640227 5.960082 29 C 6.551963 7.125530 8.283540 6.557391 5.490748 30 C 7.512256 8.002910 9.385551 7.633565 6.287919 31 C 8.883955 9.332409 10.683365 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334652 6.773804 8.533729 6.910373 4.843383 46 H 4.539676 5.299240 6.185950 4.506523 3.701972 47 H 8.272091 8.666218 10.353245 8.623256 6.853544 48 H 7.011935 7.589939 8.540386 6.864730 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182262 6.836477 4.138223 4.804114 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525716 4.135700 7.347301 5.119575 4.766329 26 C 9.090076 9.062552 2.502876 10.450994 10.430044 27 C 8.091662 7.500118 2.474412 9.379038 8.864372 28 C 10.282301 10.051874 3.768529 11.633160 11.429286 29 C 9.407509 8.662792 3.750553 10.676330 10.014039 30 C 10.429313 9.877553 4.258803 11.740249 11.245345 31 C 11.772177 11.092167 5.685481 13.067063 12.447788 32 H 2.762476 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695438 7.065720 4.017384 5.210512 43 H 7.544016 8.250231 2.210283 8.889649 9.512394 44 H 5.393261 4.648680 8.085244 5.858487 5.160900 45 H 9.206337 9.448687 2.733146 10.574233 10.794310 46 H 7.338020 6.552457 2.660211 8.576780 7.901059 47 H 11.206766 11.074436 4.640932 12.568366 12.452174 48 H 9.750053 8.750485 4.615133 10.960453 10.063481 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896166 2.531850 9.738074 0.000000 25 C 2.087128 7.657137 5.202362 8.122369 0.000000 26 C 8.912033 3.017936 11.033321 1.399094 9.211212 27 C 8.140937 3.764919 9.692021 1.398718 8.031340 28 C 9.995267 4.397661 12.129704 2.417545 10.091989 29 C 9.311899 4.943819 10.918186 2.418290 9.023392 30 C 10.180746 5.202235 12.081989 2.792497 10.010066 31 C 11.435978 6.605466 13.346891 4.219194 11.123329 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661786 3.880025 34 H 2.642349 4.406191 5.187508 5.937281 4.126707 35 H 6.316049 4.846364 5.701782 4.825974 6.494117 36 H 5.972493 5.788609 4.296801 6.344105 6.424783 37 H 6.863833 4.692763 5.909633 5.329515 7.510076 38 H 3.744431 5.590375 5.040450 5.599354 3.221509 39 H 4.668130 7.182935 3.363000 7.318865 4.213464 40 H 4.589899 8.502858 2.156405 9.959574 5.817653 41 H 5.635227 9.353976 2.137014 9.740748 5.274189 42 H 1.077115 6.822266 4.895850 8.238253 3.143541 43 H 7.510257 1.076282 9.768352 2.937915 8.440971 44 H 3.128000 8.504366 5.727430 8.732389 1.077059 45 H 9.000774 2.719394 11.276769 2.156605 9.518197 46 H 7.564405 4.027194 8.791881 2.139454 7.352827 47 H 10.826378 5.055563 13.115515 3.397027 10.980831 48 H 9.685506 5.882180 11.069348 3.398071 9.184587 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702844 5.015452 6.812544 6.246666 7.051486 34 H 6.926120 6.455711 8.163729 7.767712 8.539664 35 H 6.178028 4.575531 7.103505 5.757187 6.927188 36 H 7.653871 6.268801 8.694718 7.498277 8.630452 37 H 6.516998 5.459064 7.590386 6.699660 7.673567 38 H 6.893167 5.304367 7.759152 6.382707 7.540160 39 H 8.694831 6.926209 9.576348 7.996854 9.269798 40 H 11.122586 10.212823 12.353142 11.537411 12.547654 41 H 11.112823 9.388605 12.037279 10.458548 11.743530 42 H 9.189143 8.637067 10.351267 9.863121 10.662418 43 H 2.908370 4.307735 4.241357 5.305492 5.281464 44 H 9.824040 8.501896 10.603480 9.386262 10.405857 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909639 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712986 4.021778 2.544818 3.482210 3.454302 39 H 10.416280 4.278372 4.487961 4.651815 3.448697 40 H 13.900908 4.516142 6.118426 4.701626 6.456240 41 H 12.881484 5.765939 6.551650 6.204199 5.486981 42 H 11.963635 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596223 5.166089 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859191 6.894215 6.664316 46 H 4.584629 5.546047 4.577514 5.998531 3.685769 47 H 2.667699 8.937588 7.673776 8.976707 8.130983 48 H 2.667345 8.015180 6.766063 8.330113 5.952878 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608894 2.381230 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233709 43 H 6.830313 5.665798 6.565456 8.234397 9.341079 44 H 7.102099 8.264602 3.738403 4.569291 6.585289 45 H 7.989385 6.769413 7.382075 9.192565 11.158777 46 H 5.410872 4.803464 4.448971 5.924423 9.460418 47 H 9.689959 8.521319 8.766944 10.624888 13.251721 48 H 7.718212 7.075945 6.508036 7.980994 11.877230 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550452 9.158597 2.244485 10.208143 0.000000 46 H 8.378203 8.119747 4.776442 7.796014 4.282053 47 H 13.082085 11.137549 4.688975 11.499911 2.448325 48 H 10.401983 10.321773 6.323697 9.439417 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196856152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798692888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3336 450. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000760 -0.000003256 -0.000001923 2 9 0.000000403 -0.000003332 -0.000000864 3 9 0.000000198 0.000000013 -0.000000504 4 8 -0.000000194 0.000001337 0.000000601 5 7 -0.000000777 -0.000001752 0.000003291 6 7 0.000000389 0.000000161 -0.000001503 7 7 -0.000000716 -0.000000125 0.000003628 8 7 -0.000000876 -0.000002491 0.000005209 9 7 -0.000000503 0.000004812 0.000000414 10 6 0.000000120 -0.000000236 -0.000000040 11 6 0.000000373 -0.000000689 -0.000001947 12 6 -0.000000142 -0.000001876 0.000001339 13 6 0.000000106 -0.000000201 -0.000000055 14 6 0.000000610 0.000001008 -0.000003112 15 6 0.000000546 -0.000000993 -0.000001691 16 6 0.000000114 -0.000001796 -0.000000336 17 6 -0.000000237 0.000001414 -0.000000059 18 6 0.000000104 -0.000000718 -0.000001247 19 6 0.000000268 -0.000001692 -0.000000755 20 6 -0.000000128 0.000001484 0.000000065 21 6 -0.000000704 -0.000002739 0.000003640 22 6 0.000000486 -0.000002493 -0.000001617 23 6 0.000000058 -0.000000066 -0.000000421 24 6 0.000000223 0.000000509 -0.000000995 25 6 -0.000001118 -0.000000397 0.000005208 26 6 0.000000301 -0.000000219 -0.000000946 27 6 0.000000013 0.000002390 -0.000000706 28 6 0.000000094 0.000000897 -0.000000683 29 6 -0.000000162 0.000003482 -0.000000216 30 6 -0.000000265 0.000002736 -0.000000314 31 6 -0.000000088 0.000003944 0.000000006 32 1 0.000000598 -0.000001824 -0.000002334 33 1 -0.000000192 -0.000001623 0.000001639 34 1 0.000000023 -0.000003185 0.000000812 35 1 0.000000421 0.000002214 -0.000002580 36 1 0.000000585 0.000001337 -0.000003184 37 1 0.000000912 0.000000731 -0.000004410 38 1 -0.000000540 0.000001445 0.000001927 39 1 -0.000000242 0.000002606 0.000000472 40 1 0.000000430 -0.000002922 -0.000001013 41 1 -0.000000220 0.000002756 0.000000257 42 1 -0.000000328 -0.000004164 0.000002972 43 1 0.000000558 -0.000003411 -0.000001735 44 1 -0.000001368 0.000000419 0.000006204 45 1 0.000000399 -0.000001622 -0.000001366 46 1 -0.000000095 0.000002882 -0.000000528 47 1 0.000000155 0.000000351 -0.000000715 48 1 -0.000000348 0.000004891 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000048 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= -9.09D-12 DEPred=-3.87D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.82556269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.647587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564556 2.599861 2 9 0 -3.557526 -0.954927 1.730069 3 9 0 -6.923275 -0.957169 -1.512506 4 8 0 -0.782774 0.322812 -1.210383 5 7 0 -2.190298 1.985958 0.815380 6 7 0 1.565137 -1.041409 0.233809 7 7 0 -1.982441 2.729205 -0.292513 8 7 0 -3.806071 3.454708 0.810783 9 7 0 8.666774 0.761401 -1.745562 10 6 0 -1.503943 -0.181648 -0.113380 11 6 0 -0.863047 -1.543071 0.272778 12 6 0 -1.380793 0.814001 1.059554 13 6 0 -2.968585 -0.394126 -0.487053 14 6 0 -0.774479 -2.470816 -0.935598 15 6 0 0.493388 -1.361062 0.887114 16 6 0 -3.929601 -0.772978 0.443078 17 6 0 -3.407201 -0.213542 -1.795960 18 6 0 2.658289 -0.932647 1.062064 19 6 0 -5.260554 -0.968885 0.133988 20 6 0 -4.733955 -0.399632 -2.159414 21 6 0 -3.286093 2.421714 1.449362 22 6 0 2.398957 -1.179849 2.382910 23 6 0 -5.637164 -0.774507 -1.182764 24 6 0 3.955666 -0.572923 0.480657 25 6 0 -2.976456 3.597019 -0.247366 26 6 0 5.120985 -0.529164 1.253692 27 6 0 4.036736 -0.264919 -0.881317 28 6 0 6.333006 -0.185655 0.687541 29 6 0 5.244063 0.079214 -1.459156 30 6 0 6.400906 0.121030 -0.675745 31 6 0 7.650888 0.474478 -1.265735 32 1 0 -1.516431 -1.984716 1.025810 33 1 0 -0.338438 1.115723 1.144977 34 1 0 -1.705058 0.377107 1.998837 35 1 0 -0.101385 -2.047795 -1.676914 36 1 0 -1.756116 -2.607149 -1.386194 37 1 0 -0.393861 -3.444503 -0.632629 38 1 0 -1.026616 1.258972 -1.300833 39 1 0 -2.679423 0.074185 -2.539693 40 1 0 -5.971775 -1.258422 0.891831 41 1 0 -5.066939 -0.258668 -3.176650 42 1 0 -3.653558 1.968113 2.354565 43 1 0 3.073665 -1.158544 3.221180 44 1 0 -3.098437 4.356326 -1.001443 45 1 0 5.086174 -0.769754 2.306623 46 1 0 3.136885 -0.298854 -1.476827 47 1 0 7.227923 -0.155517 1.291769 48 1 0 5.297810 0.316258 -2.511816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433285 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518762 4.240061 6.279760 0.000000 5 N 4.941266 3.369684 6.040043 2.975045 0.000000 6 N 2.557699 5.337411 8.666594 3.075626 4.858649 7 N 5.852357 4.488269 6.284074 2.841199 1.350203 8 N 7.008635 4.511290 5.880416 4.799396 2.183568 9 N 9.328522 12.824168 15.686217 9.474847 11.222031 10 C 3.786717 2.865915 5.650499 1.406407 2.456053 11 C 2.829640 3.119267 6.344831 2.384896 3.809207 12 C 3.543450 2.883897 6.361733 2.398230 1.445131 13 C 4.970093 2.361562 4.124093 2.411426 2.822563 14 C 3.954057 4.141142 6.358588 2.807122 4.993326 15 C 1.743286 4.157574 7.805651 2.977166 4.290671 16 C 5.210136 1.351995 3.580547 3.719839 3.282607 17 C 6.197004 3.606263 3.605011 2.741932 3.624603 18 C 2.533483 6.251646 9.921460 4.310580 5.664618 19 C 6.520866 2.334089 2.340026 4.850394 4.315305 20 C 7.351506 4.101269 2.349992 4.127277 4.583735 21 C 5.785923 3.399143 5.780883 4.212628 1.338873 22 C 1.710330 5.996373 10.105833 5.029230 5.791438 23 C 7.462262 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066693 5.110261 6.665793 25 C 6.972086 4.996810 6.157808 4.057102 2.083985 26 C 4.692453 8.701997 12.365243 6.453828 7.744212 27 C 4.963105 8.060290 10.999975 4.866353 6.835290 28 C 6.063485 9.975033 13.459734 7.382072 8.796532 29 C 6.277295 9.418523 12.211514 6.036886 8.004931 30 C 6.748448 10.301262 13.393898 7.206373 8.916850 31 C 8.171240 11.689593 14.646390 8.435207 10.171753 32 H 2.788485 2.392178 6.060764 3.295982 4.032943 33 H 3.236969 3.872008 7.397241 2.524651 2.072518 34 H 3.184666 2.297431 6.429589 3.339557 2.055341 35 H 4.386737 4.974616 6.910476 2.510323 5.181337 36 H 4.820727 3.960556 5.425672 3.092407 5.111954 37 H 3.909466 4.667880 7.042319 3.831150 5.900324 38 H 5.131486 4.526943 6.302910 0.971615 2.522107 39 H 6.390491 4.478951 4.486545 2.329412 3.892382 40 H 6.938887 2.573587 2.603255 5.817675 4.983113 41 H 8.298861 5.180637 2.589067 4.749568 5.408301 42 H 5.648154 2.990549 5.848296 4.863874 2.123802 43 H 2.442528 6.799822 11.062873 6.058489 6.586735 44 H 7.925328 5.990102 6.566872 4.655661 3.121571 45 H 4.421456 8.664886 12.603481 6.928750 7.922424 46 H 4.892307 7.451829 10.081739 3.977586 6.233255 47 H 6.760440 10.823912 14.448633 8.406000 9.670354 48 H 7.097877 9.900832 12.327820 6.218301 8.362410 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589550 10.926545 13.013864 0.000000 10 C 3.206086 2.955354 4.401926 10.343928 0.000000 11 C 2.479771 4.452520 5.824829 10.010083 1.553492 12 C 3.578115 2.420345 3.594050 10.431924 1.543457 13 C 4.636082 3.281086 4.147202 11.760130 1.526418 14 C 2.980692 5.377077 6.881296 10.012018 2.539380 15 C 1.295235 4.924584 6.456223 8.845342 2.526131 16 C 5.505270 4.074041 4.245444 12.876844 2.557954 17 C 5.434103 3.598618 4.517772 12.113377 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389743 19 C 6.826806 4.960221 4.705501 14.159698 3.846174 20 C 6.768896 4.565717 4.953683 13.457295 3.829718 21 C 6.083192 2.197314 1.321074 12.483397 3.520755 22 C 2.309341 6.452537 7.902726 7.752306 4.739251 23 C 7.345138 5.140579 5.021294 14.397166 4.310287 24 C 2.448477 6.838344 8.750735 5.378755 5.505753 25 C 6.509425 1.320305 1.352107 12.076842 4.057656 26 C 3.734515 7.966578 9.785690 4.820135 6.773428 27 C 2.820504 6.748478 8.843554 4.820529 5.594264 28 C 4.865260 8.865866 10.773501 3.501910 7.877771 29 C 4.201955 7.784977 9.922273 3.501764 6.885837 30 C 5.056008 8.788057 10.839998 2.586259 7.930606 31 C 6.448481 9.941427 12.018968 1.159561 9.250371 32 H 3.318608 4.916929 5.905593 10.905013 2.132830 33 H 3.017788 2.715225 4.196072 9.464386 2.150590 34 H 3.977648 3.295389 3.911183 11.033725 2.194109 35 H 2.727815 5.317393 7.084552 9.207438 2.809682 36 H 4.013313 5.451976 6.765732 10.959604 2.750764 37 H 3.219200 6.383881 7.831074 10.051037 3.485416 38 H 3.789995 2.022843 4.123778 9.716335 1.926985 39 H 5.191643 3.547497 4.891111 11.394696 2.708172 40 H 7.568695 5.763560 5.187527 15.010751 4.704404 41 H 7.498557 5.172984 5.592725 13.845700 4.699414 42 H 6.386674 3.221632 2.148601 13.040620 3.915746 43 H 3.348696 7.281816 8.626869 7.722537 5.747010 44 H 7.239496 2.096557 2.144254 12.324665 4.891244 45 H 4.094881 8.304429 9.957692 5.620083 7.044993 46 H 2.438863 6.064589 8.217483 5.637023 4.838389 47 H 5.828484 9.780714 11.619557 3.483735 8.844242 48 H 4.828515 7.984339 10.186765 3.483564 7.229402 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649128 1.392205 3.573057 4.871374 18 C 3.659972 4.400564 5.861013 4.259168 2.213808 19 C 4.437006 4.368970 2.443187 4.850225 5.816257 20 C 4.712424 4.803994 2.431738 4.633032 6.126238 21 C 4.793226 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473614 6.137146 4.769674 2.429288 23 C 5.049899 5.066364 2.783885 5.155993 6.497084 24 C 4.919796 5.544049 6.993832 5.289806 3.574037 25 C 5.581897 3.464011 3.998344 6.491610 6.157064 26 C 6.148075 6.641904 8.275842 6.581754 4.716046 27 C 5.193600 5.854970 7.017597 5.293082 4.109039 28 C 7.334697 7.787195 9.377779 7.640215 5.960080 29 C 6.551961 7.125485 8.283516 6.557409 5.490747 30 C 7.512253 8.002894 9.385540 7.633567 6.287917 31 C 8.883952 9.332390 10.683353 8.931436 7.696348 32 H 1.090422 2.802205 2.632011 2.152652 2.108922 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715758 1.085484 2.893259 4.193751 3.015016 35 H 2.153177 4.161132 3.517275 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756100 3.736590 39 H 3.718162 3.897224 2.125150 3.560754 4.885660 40 H 5.153965 5.039860 3.415769 5.641037 6.465979 41 H 5.587571 5.716968 3.413997 5.323639 6.974718 42 H 4.944614 2.859106 3.758212 6.230439 5.516700 43 H 4.933421 5.329705 7.130506 5.814557 3.485213 44 H 6.436108 4.443655 4.779985 7.212142 7.011161 45 H 6.334649 6.773855 8.533748 6.910344 4.843381 46 H 4.539675 5.299159 6.185911 4.506563 3.701970 47 H 8.272088 8.666249 10.353256 8.623236 6.853543 48 H 7.011934 7.589873 8.540351 6.864760 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743558 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410684 4.182267 6.836476 4.138220 4.804119 22 C 6.631677 7.218599 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887894 7.715177 1.466500 9.231233 9.083475 25 C 4.525712 4.135706 7.347301 5.119572 4.766335 26 C 9.090085 9.062557 2.502876 10.451001 10.430048 27 C 8.091642 7.500094 2.474411 9.379020 8.864350 28 C 10.282306 10.051875 3.768529 11.633164 11.429285 29 C 9.407488 8.662766 3.750552 10.676310 10.014015 30 C 10.429305 9.877540 4.258803 11.740240 11.245332 31 C 11.772166 11.092152 5.685481 13.067052 12.447773 32 H 2.762477 3.830726 4.305398 3.980668 4.796937 33 H 4.117803 4.453466 3.630849 5.440120 5.704022 34 H 2.948164 4.200791 4.650999 4.234490 5.202748 35 H 4.557934 3.782469 4.044918 5.573189 4.940643 36 H 3.381487 2.936553 5.318355 4.156434 3.786624 37 H 4.560225 4.568661 4.300817 5.513718 5.517130 38 H 3.949350 2.842645 4.895406 4.994826 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353142 4.695441 7.065718 4.017381 5.210516 43 H 7.544021 8.250234 2.210283 8.889653 9.512396 44 H 5.393257 4.648686 8.085244 5.858483 5.160906 45 H 9.206357 9.448702 2.733146 10.574250 10.794323 46 H 7.337987 6.552418 2.660210 8.576750 7.901025 47 H 11.206778 11.074443 4.640932 12.568376 12.452179 48 H 9.750022 8.750448 4.615133 10.960425 10.063448 21 22 23 24 25 21 C 0.000000 22 C 6.794303 0.000000 23 C 4.761455 8.800998 0.000000 24 C 7.896158 2.531851 9.738069 0.000000 25 C 2.087129 7.657146 5.202363 8.122361 0.000000 26 C 8.912066 3.017939 11.033325 1.399094 9.211249 27 C 8.140877 3.764917 9.692002 1.398718 8.031272 28 C 9.995289 4.397663 12.129706 2.417545 10.092015 29 C 9.311839 4.943818 10.918165 2.418289 9.023321 30 C 10.180726 5.202235 12.081978 2.792496 10.010041 31 C 11.435953 6.605466 13.346878 4.219194 11.123299 32 H 4.767360 4.221350 4.829373 5.677517 5.908335 33 H 3.238353 3.780934 6.088337 4.661778 3.880025 34 H 2.642349 4.406196 5.187510 5.937274 4.126708 35 H 6.316049 4.846361 5.701779 4.825974 6.494118 36 H 5.972493 5.788606 4.296800 6.344105 6.424785 37 H 6.863832 4.692757 5.909632 5.329518 7.510077 38 H 3.744433 5.590381 5.040449 5.599347 3.221511 39 H 4.668137 7.182936 3.363000 7.318857 4.213473 40 H 4.589894 8.502862 2.156405 9.959572 5.817647 41 H 5.635233 9.353977 2.137014 9.740742 5.274197 42 H 1.077115 6.822273 4.895851 8.238245 3.143541 43 H 7.510267 1.076282 9.768355 2.937915 8.440981 44 H 3.128000 8.504376 5.727431 8.732381 1.077059 45 H 9.000845 2.719399 11.276782 2.156604 9.518275 46 H 7.564305 4.027190 8.791851 2.139453 7.352710 47 H 10.826425 5.055566 13.115522 3.397027 10.980884 48 H 9.685415 5.882178 11.069317 3.398071 9.184476 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782951 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798959 6.118211 8.060069 7.492606 8.367418 33 H 5.702873 5.015395 6.812562 6.246613 7.051468 34 H 6.926140 6.455670 8.163741 7.767672 8.539649 35 H 6.178013 4.575552 7.103493 5.757205 6.927189 36 H 7.653858 6.268819 8.694706 7.498292 8.630453 37 H 6.516972 5.459102 7.590367 6.699695 7.673575 38 H 6.893187 5.304317 7.759164 6.382658 7.540142 39 H 8.694835 6.926182 9.576348 7.996826 9.269783 40 H 11.122593 10.212806 12.353146 11.537394 12.547647 41 H 11.112825 9.388583 12.037278 10.458524 11.743516 42 H 9.189174 8.637013 10.351288 9.863066 10.662399 43 H 2.908375 4.307732 4.241361 5.305489 5.281464 44 H 9.824079 8.501825 10.603508 9.386186 10.405831 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383110 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862376 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369711 3.318823 0.000000 34 H 9.909623 2.561361 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686476 0.000000 36 H 9.899630 2.502526 4.719790 4.512962 1.770743 37 H 8.970909 2.478218 4.894753 4.821675 1.768294 38 H 8.712964 4.021778 2.544818 3.482210 3.454301 39 H 10.416262 4.278369 4.487962 4.651817 3.448690 40 H 13.900899 4.516143 6.118426 4.701627 6.456241 41 H 12.881468 5.765937 6.551651 6.204202 5.486976 42 H 11.963612 4.685911 3.630385 2.540570 6.708075 43 H 6.614388 5.154725 4.596233 5.166095 5.904494 44 H 11.431823 6.842610 4.767203 5.174685 7.102911 45 H 4.570297 6.834545 5.859254 6.894262 6.664288 46 H 4.584629 5.546050 4.577418 5.998464 3.685814 47 H 2.667699 8.937585 7.673814 8.976735 8.130963 48 H 2.667345 8.015183 6.765986 8.330056 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792656 0.000000 39 H 3.061472 4.608888 2.381232 0.000000 40 H 4.977976 6.181914 5.966544 4.938703 0.000000 41 H 4.436512 6.201551 4.705967 2.493339 4.286114 42 H 6.206979 6.988946 4.556933 5.337571 4.233704 43 H 6.830311 5.665792 6.565462 8.234398 9.341084 44 H 7.102101 8.264604 3.738405 4.569302 6.585283 45 H 7.989359 6.769362 7.382118 9.192579 11.158794 46 H 5.410906 4.803534 4.448881 5.924380 9.460391 47 H 9.689940 8.521286 8.766971 10.624894 13.251731 48 H 7.718239 7.076000 6.507961 7.980953 11.877204 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392856 7.468771 0.000000 44 H 5.468519 4.156261 9.291888 0.000000 45 H 11.550463 9.158664 2.244496 10.208224 0.000000 46 H 8.378170 8.119657 4.776436 7.795892 4.282052 47 H 13.082088 11.137593 4.688981 11.499968 2.448327 48 H 10.401949 10.321689 6.323694 9.439297 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473694 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201017571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802854282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 362 232. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000501 -0.000003336 -0.000002217 2 9 0.000000401 -0.000003357 -0.000000787 3 9 0.000000017 -0.000000011 -0.000000535 4 8 -0.000000277 0.000001443 0.000000687 5 7 -0.000000045 -0.000001847 0.000002581 6 7 0.000000270 0.000000107 -0.000001178 7 7 -0.000000977 -0.000000178 0.000004361 8 7 -0.000001064 -0.000001771 0.000004813 9 7 -0.000000266 0.000004851 0.000000299 10 6 -0.000000117 -0.000000402 0.000000096 11 6 0.000000476 -0.000000445 -0.000001687 12 6 -0.000000228 -0.000001747 0.000001320 13 6 -0.000000071 -0.000000232 -0.000000296 14 6 0.000000613 0.000000981 -0.000003101 15 6 0.000000210 -0.000001091 -0.000001733 16 6 0.000000354 -0.000001680 -0.000000791 17 6 0.000000049 0.000001381 0.000000481 18 6 0.000000688 -0.000000590 -0.000001504 19 6 0.000000325 -0.000001723 -0.000000585 20 6 -0.000000108 0.000001506 -0.000000005 21 6 -0.000000489 -0.000002971 0.000003604 22 6 0.000000616 -0.000002407 -0.000001753 23 6 0.000000113 -0.000000057 -0.000000431 24 6 0.000000178 0.000000472 -0.000000931 25 6 -0.000001168 -0.000000790 0.000005259 26 6 0.000000084 -0.000000152 -0.000001220 27 6 -0.000000115 0.000002258 -0.000000386 28 6 0.000000041 0.000000902 -0.000000544 29 6 -0.000000294 0.000003415 -0.000000284 30 6 0.000000038 0.000002755 -0.000000247 31 6 -0.000000461 0.000003890 0.000000164 32 1 0.000000723 -0.000001799 -0.000002436 33 1 -0.000000337 -0.000001631 0.000001668 34 1 0.000000058 -0.000003150 0.000000739 35 1 0.000000412 0.000002181 -0.000002600 36 1 0.000000637 0.000001332 -0.000003183 37 1 0.000000912 0.000000713 -0.000004444 38 1 -0.000000480 0.000001421 0.000001863 39 1 -0.000000320 0.000002596 0.000000486 40 1 0.000000385 -0.000002936 -0.000001011 41 1 -0.000000265 0.000002766 0.000000207 42 1 -0.000000482 -0.000004270 0.000003310 43 1 0.000000650 -0.000003380 -0.000001629 44 1 -0.000001382 0.000000429 0.000006234 45 1 0.000000422 -0.000001576 -0.000001336 46 1 -0.000000018 0.000002861 -0.000000569 47 1 0.000000115 0.000000399 -0.000000742 48 1 -0.000000324 0.000004870 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000075 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 1.46D-11 DEPred=-1.65D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-7.06019402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39814 0.60186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 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3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 -0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00745 -0.00000 -0.00000 0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13453 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.430464D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564555 2.599854 2 9 0 -3.557525 -0.954941 1.730065 3 9 0 -6.923277 -0.957166 -1.512506 4 8 0 -0.782777 0.322821 -1.210380 5 7 0 -2.190302 1.985955 0.815391 6 7 0 1.565139 -1.041408 0.233803 7 7 0 -1.982444 2.729208 -0.292499 8 7 0 -3.806077 3.454703 0.810799 9 7 0 8.666783 0.761383 -1.745560 10 6 0 -1.503945 -0.181646 -0.113380 11 6 0 -0.863046 -1.543069 0.272770 12 6 0 -1.380796 0.813998 1.059559 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935610 15 6 0 0.493388 -1.361062 0.887107 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407204 -0.213530 -1.795959 18 6 0 2.658289 -0.932645 1.062059 19 6 0 -5.260554 -0.968890 0.133986 20 6 0 -4.733958 -0.399619 -2.159412 21 6 0 -3.286097 2.421707 1.449374 22 6 0 2.398956 -1.179846 2.382905 23 6 0 -5.637165 -0.774504 -1.182765 24 6 0 3.955668 -0.572923 0.480654 25 6 0 -2.976461 3.597020 -0.247349 26 6 0 5.120977 -0.529121 1.253700 27 6 0 4.036749 -0.264965 -0.881330 28 6 0 6.333001 -0.185616 0.687550 29 6 0 5.244078 0.079163 -1.459167 30 6 0 6.400912 0.121022 -0.675745 31 6 0 7.650896 0.474465 -1.265734 32 1 0 -1.516429 -1.984720 1.025801 33 1 0 -0.338441 1.115720 1.144984 34 1 0 -1.705060 0.377099 1.998839 35 1 0 -0.101384 -2.047783 -1.676924 36 1 0 -1.756114 -2.607140 -1.386207 37 1 0 -0.393858 -3.444496 -0.632647 38 1 0 -1.026620 1.258981 -1.300826 39 1 0 -2.679427 0.074203 -2.539690 40 1 0 -5.971774 -1.258434 0.891827 41 1 0 -5.066943 -0.258649 -3.176648 42 1 0 -3.653562 1.968102 2.354575 43 1 0 3.073663 -1.158543 3.221176 44 1 0 -3.098443 4.356329 -1.001423 45 1 0 5.086158 -0.769670 2.306640 46 1 0 3.136905 -0.298933 -1.476849 47 1 0 7.227910 -0.155444 1.291788 48 1 0 5.297833 0.316170 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518759 4.240062 6.279760 0.000000 5 N 4.941259 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075629 4.858653 7 N 5.852349 4.488273 6.284075 2.841198 1.350203 8 N 7.008628 4.511296 5.880414 4.799395 2.183568 9 N 9.328522 12.824174 15.686226 9.474858 11.222047 10 C 3.786713 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210132 1.351995 3.580547 3.719840 3.282609 17 C 6.197002 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251646 9.921462 4.310581 5.664619 19 C 6.520863 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785917 3.399149 5.780881 4.212627 1.338873 22 C 1.710330 5.996370 10.105832 5.029228 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066696 5.110265 6.665797 25 C 6.972079 4.996814 6.157806 4.057100 2.083985 26 C 4.692452 8.701991 12.365241 6.453821 7.744193 27 C 4.963106 8.060301 10.999986 4.866374 6.835325 28 C 6.063484 9.975028 13.459734 7.382069 8.796519 29 C 6.277296 9.418535 12.211525 6.036907 8.004966 30 C 6.748448 10.301266 13.393904 7.206382 8.916861 31 C 8.171240 11.689598 14.646398 8.435217 10.171767 32 H 2.788485 2.392176 6.060765 3.295982 4.032944 33 H 3.236960 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974615 6.910478 2.510323 5.181337 36 H 4.820729 3.960554 5.425673 3.092406 5.111954 37 H 3.909471 4.667877 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938884 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180637 2.589067 4.749568 5.408298 42 H 5.648148 2.990555 5.848294 4.863873 2.123803 43 H 2.442528 6.799818 11.062871 6.058487 6.586729 44 H 7.925320 5.990106 6.566871 4.655659 3.121571 45 H 4.421455 8.664873 12.603474 6.928735 7.922383 46 H 4.892309 7.451848 10.081756 3.977624 6.233315 47 H 6.760439 10.823903 14.448630 8.405991 9.670328 48 H 7.097879 9.900849 12.327837 6.218331 8.362463 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589551 10.926562 13.013884 0.000000 10 C 3.206089 2.955353 4.401925 10.343937 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578119 2.420345 3.594050 10.431936 1.543457 13 C 4.636084 3.281087 4.147201 11.760139 1.526418 14 C 2.980690 5.377076 6.881296 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505271 4.074044 4.245446 12.876851 2.557954 17 C 5.434106 3.598616 4.517767 12.113387 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960224 4.705503 14.159705 3.846174 20 C 6.768899 4.565715 4.953677 13.457305 3.829718 21 C 6.083195 2.197313 1.321075 12.483414 3.520754 22 C 2.309340 6.452531 7.902721 7.752306 4.739249 23 C 7.345141 5.140579 5.021292 14.397174 4.310287 24 C 2.448477 6.838349 8.750740 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076863 4.057655 26 C 3.734517 7.966557 9.785668 4.820135 6.773422 27 C 2.820504 6.748517 8.843594 4.820529 5.594281 28 C 4.865262 8.865851 10.773486 3.501910 7.877768 29 C 4.201955 7.785017 9.922314 3.501764 6.885854 30 C 5.056009 8.788070 10.840012 2.586259 7.930613 31 C 6.448482 9.941443 12.018986 1.159561 9.250379 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017792 2.715225 4.196072 9.464399 2.150590 34 H 3.977652 3.295389 3.911183 11.033736 2.194109 35 H 2.727814 5.317393 7.084551 9.207436 2.809683 36 H 4.013312 5.451975 6.765731 10.959602 2.750763 37 H 3.219198 6.383880 7.831074 10.051031 3.485416 38 H 3.789999 2.022842 4.123776 9.716350 1.926985 39 H 5.191647 3.547493 4.891104 11.394707 2.708172 40 H 7.568696 5.763564 5.187530 15.010757 4.704404 41 H 7.498560 5.172981 5.592718 13.845711 4.699414 42 H 6.386679 3.221632 2.148601 13.040636 3.915747 43 H 3.348696 7.281809 8.626864 7.722536 5.747007 44 H 7.239499 2.096557 2.144254 12.324687 4.891243 45 H 4.094883 8.304385 9.957645 5.620082 7.044979 46 H 2.438863 6.064657 8.217549 5.637023 4.838419 47 H 5.828485 9.780685 11.619525 3.483735 8.844234 48 H 4.828515 7.984400 10.186828 3.483564 7.229425 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166354 3.065122 1.390044 3.839036 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400565 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901956 4.473609 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497085 24 C 4.919797 5.544053 6.993835 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491609 6.157063 26 C 6.148077 6.641890 8.275838 6.581763 4.716047 27 C 5.193601 5.854998 7.017611 5.293070 4.109040 28 C 7.334699 7.787186 9.377777 7.640222 5.960081 29 C 6.551963 7.125512 8.283530 6.557398 5.490748 30 C 7.512255 8.002904 9.385547 7.633565 6.287918 31 C 8.883954 9.332401 10.683360 8.931434 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039861 3.415769 5.641036 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933421 5.329701 7.130504 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773825 8.533737 6.910362 4.843382 46 H 4.539675 5.299208 6.185935 4.506539 3.701971 47 H 8.272090 8.666231 10.353250 8.623248 6.853544 48 H 7.011935 7.589913 8.540372 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182263 6.836477 4.138221 4.804115 22 C 6.631675 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715180 1.466500 9.231236 9.083478 25 C 4.525714 4.135701 7.347301 5.119574 4.766330 26 C 9.090080 9.062554 2.502876 10.450997 10.430046 27 C 8.091654 7.500109 2.474411 9.379031 8.864363 28 C 10.282303 10.051875 3.768529 11.633162 11.429286 29 C 9.407501 8.662781 3.750552 10.676322 10.014029 30 C 10.429310 9.877547 4.258803 11.740245 11.245340 31 C 11.772173 11.092161 5.685481 13.067058 12.447782 32 H 2.762476 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630849 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202746 35 H 4.557934 3.782473 4.044918 5.573189 4.940646 36 H 3.381486 2.936556 5.318355 4.156434 3.786627 37 H 4.560223 4.568664 4.300818 5.513717 5.517132 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353144 4.695438 7.065720 4.017383 5.210513 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393260 4.648681 8.085244 5.858485 5.160901 45 H 9.206345 9.448693 2.733146 10.574240 10.794315 46 H 7.338007 6.552441 2.660211 8.576768 7.901045 47 H 11.206771 11.074439 4.640932 12.568370 12.452176 48 H 9.750041 8.750470 4.615133 10.960442 10.063468 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761453 8.800997 0.000000 24 C 7.896163 2.531850 9.738072 0.000000 25 C 2.087128 7.657141 5.202362 8.122366 0.000000 26 C 8.912046 3.017937 11.033323 1.399094 9.211227 27 C 8.140913 3.764918 9.692013 1.398718 8.031313 28 C 9.995276 4.397662 12.129705 2.417545 10.091999 29 C 9.311875 4.943819 10.918178 2.418290 9.023364 30 C 10.180738 5.202235 12.081984 2.792497 10.010056 31 C 11.435968 6.605466 13.346886 4.219194 11.123317 32 H 4.767361 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780928 6.088337 4.661783 3.880025 34 H 2.642349 4.406193 5.187508 5.937278 4.126708 35 H 6.316049 4.846362 5.701781 4.825974 6.494117 36 H 5.972492 5.788608 4.296801 6.344105 6.424783 37 H 6.863832 4.692761 5.909632 5.329517 7.510076 38 H 3.744431 5.590377 5.040450 5.599351 3.221509 39 H 4.668132 7.182935 3.363000 7.318862 4.213466 40 H 4.589897 8.502859 2.156405 9.959573 5.817650 41 H 5.635228 9.353977 2.137014 9.740746 5.274190 42 H 1.077115 6.822269 4.895849 8.238250 3.143541 43 H 7.510261 1.076282 9.768353 2.937915 8.440975 44 H 3.128000 8.504370 5.727429 8.732386 1.077059 45 H 9.000802 2.719396 11.276774 2.156605 9.518228 46 H 7.564365 4.027192 8.791869 2.139453 7.352780 47 H 10.826397 5.055564 13.115518 3.397027 10.980852 48 H 9.685470 5.882180 11.069336 3.398071 9.184543 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367419 33 H 5.702856 5.015429 6.812551 6.246645 7.051479 34 H 6.926128 6.455695 8.163734 7.767696 8.539658 35 H 6.178021 4.575539 7.103500 5.757194 6.927188 36 H 7.653866 6.268808 8.694713 7.498283 8.630452 37 H 6.516988 5.459079 7.590379 6.699675 7.673570 38 H 6.893175 5.304347 7.759157 6.382687 7.540153 39 H 8.694833 6.926198 9.576348 7.996843 9.269792 40 H 11.122589 10.212816 12.353144 11.537404 12.547651 41 H 11.112824 9.388596 12.037279 10.458538 11.743525 42 H 9.189156 8.637046 10.351276 9.863099 10.662410 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824055 8.501867 10.603491 9.386231 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369723 3.318823 0.000000 34 H 9.909633 2.561361 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970904 2.478217 4.894753 4.821676 1.768294 38 H 8.712977 4.021778 2.544818 3.482210 3.454302 39 H 10.416273 4.278371 4.487962 4.651815 3.448695 40 H 13.900904 4.516143 6.118426 4.701626 6.456241 41 H 12.881478 5.765939 6.551650 6.204200 5.486980 42 H 11.963626 4.685913 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596226 5.166092 5.904495 44 H 11.431842 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859216 6.894234 6.664304 46 H 4.584629 5.546048 4.577476 5.998505 3.685786 47 H 2.667699 8.937587 7.673791 8.976719 8.130974 48 H 2.667345 8.015181 6.766033 8.330091 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061475 4.608892 2.381230 0.000000 40 H 4.977975 6.181912 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337567 4.233707 43 H 6.830312 5.665796 6.565458 8.234397 9.341081 44 H 7.102099 8.264602 3.738403 4.569294 6.585286 45 H 7.989375 6.769393 7.382092 9.192571 11.158784 46 H 5.410885 4.803492 4.448935 5.924406 9.460408 47 H 9.689952 8.521306 8.766955 10.624890 13.251725 48 H 7.718222 7.075967 6.508006 7.980978 11.877220 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468512 4.156261 9.291881 0.000000 45 H 11.550457 9.158624 2.244489 10.208175 0.000000 46 H 8.378190 8.119711 4.776439 7.795964 4.282052 47 H 13.082086 11.137567 4.688977 11.499934 2.448326 48 H 10.401970 10.321740 6.323696 9.439369 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198630893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800467611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000667 -0.000003251 -0.000002042 2 9 0.000000399 -0.000003342 -0.000000840 3 9 0.000000099 0.000000000 -0.000000529 4 8 -0.000000244 0.000001396 0.000000636 5 7 -0.000000529 -0.000001690 0.000002920 6 7 0.000000251 0.000000126 -0.000001408 7 7 -0.000000888 -0.000000226 0.000004040 8 7 -0.000001010 -0.000002119 0.000005071 9 7 -0.000000382 0.000004843 0.000000360 10 6 0.000000008 -0.000000296 0.000000032 11 6 0.000000445 -0.000000600 -0.000001820 12 6 -0.000000191 -0.000001773 0.000001341 13 6 0.000000025 -0.000000228 -0.000000139 14 6 0.000000603 0.000001012 -0.000003083 15 6 0.000000437 -0.000001050 -0.000001734 16 6 0.000000273 -0.000001730 -0.000000557 17 6 -0.000000105 0.000001398 0.000000186 18 6 0.000000340 -0.000000650 -0.000001321 19 6 0.000000269 -0.000001712 -0.000000674 20 6 -0.000000095 0.000001504 0.000000008 21 6 -0.000000505 -0.000002994 0.000003664 22 6 0.000000512 -0.000002498 -0.000001638 23 6 0.000000083 -0.000000065 -0.000000393 24 6 0.000000157 0.000000498 -0.000001008 25 6 -0.000001042 -0.000000561 0.000005142 26 6 0.000000309 -0.000000180 -0.000001025 27 6 -0.000000001 0.000002356 -0.000000633 28 6 0.000000115 0.000000938 -0.000000784 29 6 -0.000000107 0.000003466 -0.000000182 30 6 -0.000000097 0.000002754 -0.000000276 31 6 -0.000000424 0.000003858 0.000000146 32 1 0.000000652 -0.000001809 -0.000002391 33 1 -0.000000266 -0.000001638 0.000001651 34 1 0.000000046 -0.000003162 0.000000778 35 1 0.000000420 0.000002201 -0.000002597 36 1 0.000000605 0.000001331 -0.000003189 37 1 0.000000915 0.000000720 -0.000004429 38 1 -0.000000502 0.000001413 0.000001898 39 1 -0.000000282 0.000002599 0.000000472 40 1 0.000000413 -0.000002926 -0.000001010 41 1 -0.000000241 0.000002758 0.000000236 42 1 -0.000000403 -0.000004201 0.000003099 43 1 0.000000605 -0.000003405 -0.000001679 44 1 -0.000001389 0.000000440 0.000006214 45 1 0.000000393 -0.000001616 -0.000001329 46 1 -0.000000086 0.000002873 -0.000000548 47 1 0.000000104 0.000000361 -0.000000729 48 1 -0.000000356 0.000004876 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000018 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= 2.50D-11 DEPred=-2.43D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.15047894D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00744 D103 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.771448D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564556 2.599856 2 9 0 -3.557525 -0.954938 1.730066 3 9 0 -6.923276 -0.957166 -1.512507 4 8 0 -0.782776 0.322818 -1.210381 5 7 0 -2.190300 1.985956 0.815388 6 7 0 1.565138 -1.041409 0.233805 7 7 0 -1.982443 2.729207 -0.292502 8 7 0 -3.806074 3.454705 0.810795 9 7 0 8.666780 0.761389 -1.745560 10 6 0 -1.503945 -0.181647 -0.113380 11 6 0 -0.863046 -1.543070 0.272772 12 6 0 -1.380795 0.813998 1.059558 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774477 -2.470811 -0.935607 15 6 0 0.493388 -1.361062 0.887109 16 6 0 -3.929601 -0.772982 0.443076 17 6 0 -3.407203 -0.213533 -1.795959 18 6 0 2.658289 -0.932645 1.062061 19 6 0 -5.260554 -0.968889 0.133986 20 6 0 -4.733957 -0.399622 -2.159413 21 6 0 -3.286095 2.421709 1.449371 22 6 0 2.398956 -1.179848 2.382906 23 6 0 -5.637165 -0.774505 -1.182765 24 6 0 3.955667 -0.572923 0.480655 25 6 0 -2.976459 3.597020 -0.247354 26 6 0 5.120979 -0.529132 1.253698 27 6 0 4.036746 -0.264953 -0.881327 28 6 0 6.333002 -0.185625 0.687548 29 6 0 5.244074 0.079176 -1.459164 30 6 0 6.400910 0.121025 -0.675745 31 6 0 7.650893 0.474469 -1.265734 32 1 0 -1.516429 -1.984719 1.025804 33 1 0 -0.338440 1.115720 1.144983 34 1 0 -1.705060 0.377101 1.998838 35 1 0 -0.101384 -2.047787 -1.676921 36 1 0 -1.756115 -2.607143 -1.386203 37 1 0 -0.393859 -3.444498 -0.632642 38 1 0 -1.026618 1.258978 -1.300827 39 1 0 -2.679426 0.074198 -2.539691 40 1 0 -5.971775 -1.258430 0.891828 41 1 0 -5.066942 -0.258653 -3.176649 42 1 0 -3.653560 1.968106 2.354573 43 1 0 3.073664 -1.158544 3.221177 44 1 0 -3.098440 4.356328 -1.001429 45 1 0 5.086162 -0.769691 2.306636 46 1 0 3.136900 -0.298913 -1.476844 47 1 0 7.227913 -0.155462 1.291783 48 1 0 5.297826 0.316193 -2.511831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941261 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666596 3.075628 4.858651 7 N 5.852351 4.488272 6.284074 2.841198 1.350203 8 N 7.008630 4.511295 5.880416 4.799395 2.183568 9 N 9.328522 12.824172 15.686223 9.474854 11.222041 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543445 2.883899 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141140 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977165 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251646 9.921461 4.310581 5.664618 19 C 6.520864 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583734 21 C 5.785919 3.399148 5.780883 4.212627 1.338873 22 C 1.710330 5.996371 10.105833 5.029228 5.791434 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066695 5.110264 6.665795 25 C 6.972081 4.996813 6.157807 4.057100 2.083985 26 C 4.692453 8.701993 12.365241 6.453822 7.744197 27 C 4.963106 8.060298 10.999983 4.866368 6.835315 28 C 6.063484 9.975029 13.459733 7.382069 8.796521 29 C 6.277296 9.418531 12.211522 6.036901 8.004956 30 C 6.748448 10.301265 13.393902 7.206379 8.916857 31 C 8.171240 11.689596 14.646395 8.435214 10.171762 32 H 2.788485 2.392176 6.060765 3.295982 4.032944 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910477 2.510323 5.181337 36 H 4.820728 3.960554 5.425673 3.092406 5.111954 37 H 3.909470 4.667878 7.042320 3.831150 5.900324 38 H 5.131482 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938885 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180637 2.589067 4.749568 5.408299 42 H 5.648150 2.990555 5.848296 4.863874 2.123803 43 H 2.442528 6.799819 11.062872 6.058487 6.586731 44 H 7.925323 5.990106 6.566871 4.655659 3.121571 45 H 4.421455 8.664876 12.603476 6.928738 7.922393 46 H 4.892309 7.451843 10.081751 3.977613 6.233298 47 H 6.760439 10.823906 14.448631 8.405992 9.670334 48 H 7.097878 9.900844 12.327832 6.218323 8.362448 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589551 10.926556 13.013876 0.000000 10 C 3.206088 2.955353 4.401926 10.343934 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578118 2.420345 3.594050 10.431932 1.543457 13 C 4.636083 3.281086 4.147202 11.760136 1.526418 14 C 2.980691 5.377076 6.881296 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074043 4.245446 12.876849 2.557954 17 C 5.434105 3.598616 4.517769 12.113384 2.540567 18 C 1.375796 6.064684 7.816647 6.845031 4.389744 19 C 6.826807 4.960223 4.705504 14.159703 3.846174 20 C 6.768898 4.565715 4.953680 13.457302 3.829718 21 C 6.083194 2.197313 1.321075 12.483407 3.520755 22 C 2.309341 6.452533 7.902722 7.752306 4.739250 23 C 7.345140 5.140579 5.021294 14.397171 4.310287 24 C 2.448477 6.838347 8.750737 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076855 4.057655 26 C 3.734516 7.966562 9.785673 4.820135 6.773423 27 C 2.820505 6.748506 8.843582 4.820528 5.594277 28 C 4.865262 8.865854 10.773488 3.501909 7.877768 29 C 4.201955 7.785005 9.922302 3.501764 6.885849 30 C 5.056009 8.788065 10.840007 2.586259 7.930611 31 C 6.448481 9.941437 12.018979 1.159561 9.250376 32 H 3.318608 4.916930 5.905594 10.905013 2.132831 33 H 3.017790 2.715225 4.196072 9.464395 2.150590 34 H 3.977651 3.295389 3.911183 11.033733 2.194109 35 H 2.727814 5.317392 7.084552 9.207436 2.809682 36 H 4.013312 5.451975 6.765732 10.959602 2.750763 37 H 3.219199 6.383880 7.831074 10.051033 3.485416 38 H 3.789997 2.022842 4.123777 9.716345 1.926985 39 H 5.191645 3.547494 4.891106 11.394703 2.708172 40 H 7.568696 5.763563 5.187531 15.010755 4.704404 41 H 7.498559 5.172982 5.592721 13.845707 4.699414 42 H 6.386677 3.221632 2.148601 13.040630 3.915747 43 H 3.348696 7.281810 8.626865 7.722536 5.747008 44 H 7.239498 2.096557 2.144254 12.324679 4.891243 45 H 4.094883 8.304395 9.957656 5.620082 7.044982 46 H 2.438863 6.064639 8.217531 5.637023 4.838411 47 H 5.828485 9.780691 11.619532 3.483735 8.844236 48 H 4.828515 7.984383 10.186810 3.483564 7.229419 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400565 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803993 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901956 4.473611 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497085 24 C 4.919797 5.544052 6.993834 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157063 26 C 6.148077 6.641894 8.275839 6.581761 4.716047 27 C 5.193601 5.854991 7.017607 5.293073 4.109040 28 C 7.334699 7.787188 9.377777 7.640220 5.960081 29 C 6.551962 7.125505 8.283526 6.557401 5.490748 30 C 7.512254 8.002901 9.385544 7.633566 6.287918 31 C 8.883953 9.332398 10.683358 8.931435 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716967 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758213 6.230440 5.516701 43 H 4.933421 5.329702 7.130505 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334650 6.773832 8.533740 6.910357 4.843382 46 H 4.539675 5.299195 6.185928 4.506545 3.701971 47 H 8.272089 8.666235 10.353251 8.623245 6.853544 48 H 7.011935 7.589902 8.540366 6.864747 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182265 6.836476 4.138222 4.804117 22 C 6.631676 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715179 1.466500 9.231235 9.083477 25 C 4.525714 4.135702 7.347300 5.119574 4.766332 26 C 9.090081 9.062555 2.502876 10.450998 10.430046 27 C 8.091651 7.500104 2.474411 9.379028 8.864359 28 C 10.282304 10.051874 3.768529 11.633162 11.429285 29 C 9.407497 8.662777 3.750552 10.676319 10.014025 30 C 10.429308 9.877545 4.258803 11.740244 11.245337 31 C 11.772171 11.092158 5.685481 13.067056 12.447779 32 H 2.762476 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630849 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202746 35 H 4.557934 3.782472 4.044918 5.573189 4.940645 36 H 3.381486 2.936555 5.318355 4.156434 3.786627 37 H 4.560223 4.568663 4.300817 5.513717 5.517132 38 H 3.949350 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353145 4.695440 7.065719 4.017384 5.210515 43 H 7.544019 8.250233 2.210283 8.889651 9.512395 44 H 5.393259 4.648682 8.085243 5.858485 5.160902 45 H 9.206348 9.448695 2.733146 10.574243 10.794317 46 H 7.338001 6.552435 2.660210 8.576763 7.901040 47 H 11.206772 11.074439 4.640932 12.568371 12.452176 48 H 9.750036 8.750464 4.615133 10.960437 10.063462 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761455 8.800998 0.000000 24 C 7.896161 2.531850 9.738071 0.000000 25 C 2.087129 7.657142 5.202363 8.122364 0.000000 26 C 8.912050 3.017938 11.033323 1.399094 9.211231 27 C 8.140903 3.764918 9.692010 1.398718 8.031301 28 C 9.995278 4.397662 12.129705 2.417545 10.092002 29 C 9.311865 4.943819 10.918174 2.418290 9.023351 30 C 10.180733 5.202235 12.081982 2.792497 10.010050 31 C 11.435963 6.605466 13.346883 4.219194 11.123310 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780929 6.088337 4.661781 3.880025 34 H 2.642349 4.406194 5.187508 5.937277 4.126708 35 H 6.316049 4.846362 5.701781 4.825974 6.494117 36 H 5.972493 5.788607 4.296801 6.344105 6.424784 37 H 6.863832 4.692759 5.909632 5.329517 7.510076 38 H 3.744432 5.590378 5.040449 5.599349 3.221509 39 H 4.668134 7.182935 3.363000 7.318860 4.213467 40 H 4.589898 8.502860 2.156405 9.959573 5.817650 41 H 5.635230 9.353977 2.137014 9.740744 5.274192 42 H 1.077115 6.822270 4.895852 8.238249 3.143541 43 H 7.510262 1.076282 9.768354 2.937915 8.440976 44 H 3.128000 8.504371 5.727430 8.732383 1.077059 45 H 9.000812 2.719397 11.276776 2.156605 9.518239 46 H 7.564349 4.027192 8.791864 2.139454 7.352761 47 H 10.826403 5.055565 13.115519 3.397027 10.980859 48 H 9.685454 5.882179 11.069330 3.398071 9.184524 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367418 33 H 5.702860 5.015420 6.812553 6.246637 7.051476 34 H 6.926132 6.455689 8.163736 7.767690 8.539656 35 H 6.178019 4.575542 7.103498 5.757197 6.927188 36 H 7.653864 6.268811 8.694711 7.498285 8.630453 37 H 6.516984 5.459085 7.590376 6.699680 7.673572 38 H 6.893177 5.304338 7.759157 6.382679 7.540149 39 H 8.694833 6.926193 9.576347 7.996838 9.269789 40 H 11.122590 10.212814 12.353144 11.537401 12.547650 41 H 11.112824 9.388592 12.037278 10.458534 11.743522 42 H 9.189160 8.637037 10.351278 9.863090 10.662406 43 H 2.908373 4.307734 4.241360 5.305490 5.281464 44 H 9.824060 8.501855 10.603493 9.386218 10.405840 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369719 3.318823 0.000000 34 H 9.909630 2.561361 1.772647 0.000000 35 H 8.162638 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970905 2.478217 4.894753 4.821676 1.768294 38 H 8.712972 4.021778 2.544818 3.482210 3.454302 39 H 10.416269 4.278371 4.487962 4.651816 3.448694 40 H 13.900902 4.516143 6.118426 4.701626 6.456240 41 H 12.881474 5.765938 6.551651 6.204200 5.486979 42 H 11.963621 4.685913 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596228 5.166093 5.904494 44 H 11.431834 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834547 5.859225 6.894242 6.664300 46 H 4.584629 5.546049 4.577461 5.998494 3.685793 47 H 2.667699 8.937586 7.673796 8.976723 8.130971 48 H 2.667345 8.015182 6.766020 8.330082 5.952894 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061475 4.608891 2.381230 0.000000 40 H 4.977975 6.181913 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556933 5.337569 4.233708 43 H 6.830312 5.665794 6.565459 8.234397 9.341082 44 H 7.102099 8.264602 3.738403 4.569295 6.585286 45 H 7.989371 6.769385 7.382098 9.192572 11.158786 46 H 5.410890 4.803503 4.448920 5.924398 9.460403 47 H 9.689949 8.521302 8.766958 10.624890 13.251727 48 H 7.718226 7.075976 6.507993 7.980970 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468767 0.000000 44 H 5.468513 4.156261 9.291882 0.000000 45 H 11.550458 9.158634 2.244491 10.208186 0.000000 46 H 8.378184 8.119697 4.776438 7.795944 4.282052 47 H 13.082086 11.137572 4.688978 11.499940 2.448326 48 H 10.401964 10.321726 6.323696 9.439348 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199472268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801308992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1531 431. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1278 574. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000767 -0.000003248 -0.000001983 2 9 0.000000405 -0.000003345 -0.000000844 3 9 0.000000176 0.000000010 -0.000000505 4 8 -0.000000221 0.000001384 0.000000608 5 7 -0.000000640 -0.000001697 0.000003036 6 7 0.000000382 0.000000167 -0.000001523 7 7 -0.000000816 -0.000000202 0.000003977 8 7 -0.000001002 -0.000002220 0.000005115 9 7 -0.000000535 0.000004784 0.000000432 10 6 0.000000082 -0.000000244 -0.000000009 11 6 0.000000381 -0.000000634 -0.000001900 12 6 -0.000000231 -0.000001746 0.000001346 13 6 0.000000076 -0.000000221 -0.000000111 14 6 0.000000607 0.000000991 -0.000003112 15 6 0.000000468 -0.000001042 -0.000001657 16 6 0.000000155 -0.000001778 -0.000000424 17 6 -0.000000181 0.000001415 0.000000047 18 6 0.000000190 -0.000000711 -0.000001164 19 6 0.000000275 -0.000001708 -0.000000724 20 6 -0.000000130 0.000001493 0.000000053 21 6 -0.000000487 -0.000003001 0.000003661 22 6 0.000000484 -0.000002486 -0.000001645 23 6 0.000000060 -0.000000066 -0.000000425 24 6 0.000000139 0.000000501 -0.000001020 25 6 -0.000001069 -0.000000481 0.000005106 26 6 0.000000345 -0.000000162 -0.000000939 27 6 -0.000000004 0.000002347 -0.000000727 28 6 0.000000099 0.000000936 -0.000000634 29 6 -0.000000224 0.000003421 -0.000000249 30 6 -0.000000312 0.000002700 -0.000000230 31 6 0.000000084 0.000004015 -0.000000087 32 1 0.000000621 -0.000001824 -0.000002357 33 1 -0.000000222 -0.000001645 0.000001645 34 1 0.000000042 -0.000003188 0.000000793 35 1 0.000000426 0.000002215 -0.000002590 36 1 0.000000590 0.000001336 -0.000003187 37 1 0.000000915 0.000000722 -0.000004415 38 1 -0.000000516 0.000001413 0.000001917 39 1 -0.000000260 0.000002611 0.000000474 40 1 0.000000424 -0.000002929 -0.000001015 41 1 -0.000000229 0.000002763 0.000000251 42 1 -0.000000384 -0.000004173 0.000003045 43 1 0.000000559 -0.000003405 -0.000001740 44 1 -0.000001385 0.000000430 0.000006221 45 1 0.000000383 -0.000001580 -0.000001337 46 1 -0.000000083 0.000002839 -0.000000537 47 1 0.000000134 0.000000396 -0.000000712 48 1 -0.000000335 0.000004848 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.88776047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -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 0.000071 0.000004 NO Predicted change in Energy=-4.542277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564541 2.599839 2 9 0 -3.557523 -0.954977 1.730054 3 9 0 -6.923277 -0.957162 -1.512514 4 8 0 -0.782783 0.322851 -1.210372 5 7 0 -2.190318 1.985950 0.815421 6 7 0 1.565145 -1.041404 0.233789 7 7 0 -1.982463 2.729219 -0.292458 8 7 0 -3.806104 3.454684 0.810843 9 7 0 8.666812 0.761322 -1.745560 10 6 0 -1.503949 -0.181635 -0.113380 11 6 0 -0.863042 -1.543060 0.272752 12 6 0 -1.380806 0.813993 1.059574 13 6 0 -2.968589 -0.394116 -0.487055 14 6 0 -0.774469 -2.470783 -0.935641 15 6 0 0.493392 -1.361054 0.887091 16 6 0 -3.929601 -0.772998 0.443068 17 6 0 -3.407209 -0.213500 -1.795957 18 6 0 2.658292 -0.932635 1.062049 19 6 0 -5.260552 -0.968908 0.133976 20 6 0 -4.733963 -0.399591 -2.159413 21 6 0 -3.286118 2.421684 1.449406 22 6 0 2.398954 -1.179831 2.382894 23 6 0 -5.637167 -0.774499 -1.182771 24 6 0 3.955675 -0.572923 0.480646 25 6 0 -2.976487 3.597022 -0.247301 26 6 0 5.120962 -0.529012 1.253721 27 6 0 4.036785 -0.265085 -0.881364 28 6 0 6.332991 -0.185523 0.687573 29 6 0 5.244120 0.079027 -1.459199 30 6 0 6.400931 0.120992 -0.675749 31 6 0 7.650920 0.474418 -1.265736 32 1 0 -1.516421 -1.984725 1.025777 33 1 0 -0.338453 1.115719 1.145005 34 1 0 -1.705070 0.377079 1.998847 35 1 0 -0.101377 -2.047744 -1.676949 36 1 0 -1.756106 -2.607111 -1.386240 37 1 0 -0.393847 -3.444473 -0.632691 38 1 0 -1.026630 1.259011 -1.300804 39 1 0 -2.679435 0.074251 -2.539684 40 1 0 -5.971771 -1.258469 0.891812 41 1 0 -5.066950 -0.258603 -3.176645 42 1 0 -3.653582 1.968066 2.354601 43 1 0 3.073659 -1.158531 3.221167 44 1 0 -3.098472 4.356340 -1.001365 45 1 0 5.086121 -0.769458 2.306684 46 1 0 3.136959 -0.299134 -1.476905 47 1 0 7.227882 -0.155265 1.291833 48 1 0 5.297896 0.315938 -2.511888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518747 4.240062 6.279761 0.000000 5 N 4.941237 3.369696 6.040041 2.975044 0.000000 6 N 2.557699 5.337415 8.666602 3.075639 4.858669 7 N 5.852327 4.488280 6.284074 2.841198 1.350203 8 N 7.008607 4.511303 5.880404 4.799392 2.183568 9 N 9.328523 12.824194 15.686249 9.474889 11.222104 10 C 3.786702 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119262 6.344833 2.384895 3.809207 12 C 3.543423 2.883903 6.361731 2.398230 1.445130 13 C 4.970081 2.361563 4.124093 2.411427 2.822563 14 C 3.954068 4.141134 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805653 2.977165 4.290672 16 C 5.210123 1.351995 3.580547 3.719841 3.282613 17 C 6.196996 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251647 9.921464 4.310584 5.664626 19 C 6.520856 2.334088 2.340026 4.850395 4.315309 20 C 7.351499 4.101270 2.349992 4.127278 4.583728 21 C 5.785896 3.399156 5.780874 4.212625 1.338873 22 C 1.710329 5.996364 10.105829 5.029221 5.791421 23 C 7.462254 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625951 11.066704 5.110277 6.665818 25 C 6.972057 4.996821 6.157801 4.057098 2.083985 26 C 4.692451 8.701979 12.365236 6.453807 7.744156 27 C 4.963109 8.060333 11.000013 4.866431 6.835426 28 C 6.063483 9.975023 13.459734 7.382064 8.796501 29 C 6.277299 9.418567 12.211555 6.036963 8.005068 30 C 6.748449 10.301281 13.393921 7.206408 8.916906 31 C 8.171241 11.689616 14.646418 8.435246 10.171819 32 H 2.788485 2.392171 6.060767 3.295982 4.032945 33 H 3.236936 3.872012 7.397240 2.524652 2.072518 34 H 3.184641 2.297434 6.429584 3.339557 2.055341 35 H 4.386745 4.974611 6.910479 2.510325 5.181338 36 H 4.820735 3.960547 5.425674 3.092404 5.111952 37 H 3.909488 4.667869 7.042319 3.831150 5.900324 38 H 5.131465 4.526948 6.302912 0.971615 2.522105 39 H 6.390484 4.478952 4.486545 2.329412 3.892371 40 H 6.938877 2.573587 2.603255 5.817676 4.983119 41 H 8.298856 5.180637 2.589067 4.749569 5.408291 42 H 5.648129 2.990563 5.848286 4.863873 2.123803 43 H 2.442526 6.799811 11.062867 6.058480 6.586716 44 H 7.925299 5.990114 6.566865 4.655657 3.121571 45 H 4.421452 8.664843 12.603458 6.928698 7.922291 46 H 4.892315 7.451899 10.081797 3.977723 6.233478 47 H 6.760436 10.823887 14.448623 8.405972 9.670277 48 H 7.097882 9.900896 12.327880 6.218412 8.362611 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589554 10.926628 13.013956 0.000000 10 C 3.206098 2.955353 4.401923 10.343963 0.000000 11 C 2.479772 4.452520 5.824827 10.010089 1.553492 12 C 3.578134 2.420345 3.594049 10.431979 1.543457 13 C 4.636091 3.281087 4.147196 11.760164 1.526419 14 C 2.980685 5.377076 6.881292 10.012006 2.539380 15 C 1.295235 4.924584 6.456223 8.845346 2.526131 16 C 5.505276 4.074048 4.245446 12.876873 2.557955 17 C 5.434114 3.598611 4.517754 12.113415 2.540567 18 C 1.375796 6.064691 7.816656 6.845033 4.389748 19 C 6.826812 4.960227 4.705501 14.159726 3.846174 20 C 6.768906 4.565711 4.953663 13.457331 3.829719 21 C 6.083211 2.197313 1.321075 12.483476 3.520753 22 C 2.309340 6.452518 7.902710 7.752307 4.739243 23 C 7.345146 5.140579 5.021283 14.397198 4.310287 24 C 2.448479 6.838371 8.750764 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076937 4.057654 26 C 3.734520 7.966516 9.785627 4.820135 6.773410 27 C 2.820504 6.748631 8.843708 4.820529 5.594327 28 C 4.865265 8.865830 10.773465 3.501910 7.877764 29 C 4.201956 7.785134 9.922435 3.501764 6.885899 30 C 5.056011 8.788120 10.840066 2.586259 7.930635 31 C 6.448485 9.941502 12.019051 1.159561 9.250403 32 H 3.318607 4.916930 5.905592 10.905014 2.132831 33 H 3.017811 2.715225 4.196073 9.464448 2.150591 34 H 3.977666 3.295388 3.911183 11.033774 2.194108 35 H 2.727808 5.317394 7.084549 9.207427 2.809684 36 H 4.013308 5.451973 6.765725 10.959593 2.750762 37 H 3.219189 6.383880 7.831070 10.051007 3.485416 38 H 3.790011 2.022842 4.123774 9.716394 1.926985 39 H 5.191656 3.547484 4.891088 11.394737 2.708172 40 H 7.568699 5.763569 5.187532 15.010777 4.704404 41 H 7.498567 5.172975 5.592700 13.845738 4.699414 42 H 6.386694 3.221632 2.148601 13.040693 3.915746 43 H 3.348696 7.281794 8.626851 7.722537 5.747001 44 H 7.239515 2.096557 2.144254 12.324768 4.891241 45 H 4.094890 8.304285 9.957539 5.620082 7.044946 46 H 2.438860 6.064843 8.217729 5.637022 4.838495 47 H 5.828489 9.780628 11.619464 3.483736 8.844217 48 H 4.828514 7.984574 10.187006 3.483564 7.229489 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483952 17 C 3.538372 3.649124 1.392204 3.573064 4.871377 18 C 3.659973 4.400572 5.861017 4.259168 2.213808 19 C 4.437004 4.368970 2.443186 4.850222 5.816256 20 C 4.712428 4.803990 2.431739 4.633038 6.126241 21 C 4.793226 2.523263 3.432119 5.994420 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497086 24 C 4.919799 5.544071 6.993844 5.289802 3.574039 25 C 5.581895 3.464010 3.998340 6.491606 6.157063 26 C 6.148081 6.641863 8.275829 6.581785 4.716049 27 C 5.193603 5.855078 7.017649 5.293035 4.109041 28 C 7.334703 7.787174 9.377774 7.640237 5.960084 29 C 6.551965 7.125590 8.283570 6.557366 5.490749 30 C 7.512258 8.002939 9.385566 7.633558 6.287921 31 C 8.883958 9.332441 10.683383 8.931425 7.696352 32 H 1.090422 2.802206 2.632013 2.152652 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715759 1.085484 2.893256 4.193752 3.015019 35 H 2.153178 4.161134 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736588 39 H 3.718168 3.897218 2.125150 3.560765 4.885664 40 H 5.153963 5.039862 3.415769 5.641032 6.465978 41 H 5.587576 5.716963 3.413997 5.323648 6.974722 42 H 4.944615 2.859107 3.758208 6.230439 5.516703 43 H 4.933420 5.329690 7.130498 5.814564 3.485213 44 H 6.436105 4.443655 4.779981 7.212137 7.011159 45 H 6.334657 6.773754 8.533711 6.910405 4.843386 46 H 4.539676 5.299338 6.185996 4.506472 3.701972 47 H 8.272094 8.666193 10.353237 8.623275 6.853546 48 H 7.011936 7.590024 8.540428 6.864691 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743564 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749425 1.388166 8.081298 2.420960 0.000000 21 C 3.410687 4.182253 6.836485 4.138220 4.804104 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715191 1.466501 9.231242 9.083488 25 C 4.525717 4.135690 7.347308 5.119574 4.766320 26 C 9.090070 9.062549 2.502877 10.450990 10.430042 27 C 8.091687 7.500146 2.474413 9.379060 8.864396 28 C 10.282300 10.051875 3.768530 11.633160 11.429287 29 C 9.407535 8.662821 3.750554 10.676353 10.014065 30 C 10.429327 9.877569 4.258804 11.740261 11.245360 31 C 11.772193 11.092186 5.685483 13.067077 12.447806 32 H 2.762475 3.830731 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630857 5.440121 5.704020 34 H 2.948163 4.200785 4.651007 4.234487 5.202743 35 H 4.557932 3.782478 4.044917 5.573188 4.940650 36 H 3.381481 2.936560 5.318355 4.156430 3.786631 37 H 4.560218 4.568668 4.300817 5.513712 5.517136 38 H 3.949353 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637890 1.078885 3.402912 41 H 3.828902 2.159415 8.837432 3.391493 1.079592 42 H 3.353145 4.695430 7.065728 4.017381 5.210503 43 H 7.544012 8.250228 2.210283 8.889645 9.512391 44 H 5.393262 4.648670 8.085251 5.858486 5.160890 45 H 9.206319 9.448672 2.733148 10.574218 10.794298 46 H 7.338059 6.552501 2.660213 8.576814 7.901096 47 H 11.206757 11.074430 4.640932 12.568358 12.452169 48 H 9.750090 8.750527 4.615134 10.960486 10.063519 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761447 8.800994 0.000000 24 C 7.896185 2.531850 9.738080 0.000000 25 C 2.087129 7.657128 5.202357 8.122390 0.000000 26 C 8.912009 3.017934 11.033317 1.399095 9.211184 27 C 8.141016 3.764921 9.692043 1.398719 8.031432 28 C 9.995258 4.397659 12.129705 2.417546 10.091978 29 C 9.311981 4.943822 10.918210 2.418290 9.023490 30 C 10.180786 5.202236 12.082002 2.792498 10.010111 31 C 11.436024 6.605467 13.346907 4.219195 11.123383 32 H 4.767361 4.221349 4.829376 5.677517 5.908335 33 H 3.238354 3.780915 6.088336 4.661805 3.880026 34 H 2.642349 4.406185 5.187506 5.937295 4.126707 35 H 6.316048 4.846366 5.701783 4.825971 6.494116 36 H 5.972488 5.788612 4.296801 6.344102 6.424778 37 H 6.863830 4.692771 5.909632 5.329509 7.510074 38 H 3.744430 5.590367 5.040451 5.599367 3.221507 39 H 4.668120 7.182933 3.363000 7.318874 4.213451 40 H 4.589899 8.502855 2.156405 9.959579 5.817654 41 H 5.635215 9.353975 2.137014 9.740756 5.274176 42 H 1.077115 6.822261 4.895843 8.238272 3.143541 43 H 7.510249 1.076282 9.768349 2.937915 8.440961 44 H 3.128000 8.504357 5.727424 8.732410 1.077059 45 H 9.000706 2.719390 11.276756 2.156606 9.518121 46 H 7.564527 4.027199 8.791915 2.139454 7.352971 47 H 10.826343 5.055560 13.115509 3.397028 10.980789 48 H 9.685625 5.882183 11.069382 3.398071 9.184731 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060073 7.492603 8.367419 33 H 5.702822 5.015526 6.812535 6.246738 7.051519 34 H 6.926104 6.455764 8.163723 7.767764 8.539689 35 H 6.178042 4.575503 7.103515 5.757162 6.927181 36 H 7.653885 6.268778 8.694727 7.498255 8.630446 37 H 6.517022 5.459015 7.590402 6.699615 7.673552 38 H 6.893149 5.304429 7.759145 6.382770 7.540188 39 H 8.694828 6.926239 9.576350 7.996886 9.269816 40 H 11.122581 10.212843 12.353141 11.537433 12.547666 41 H 11.112822 9.388629 12.037282 10.458574 11.743545 42 H 9.189122 8.637140 10.351259 9.863196 10.662455 43 H 2.908365 4.307739 4.241354 5.305495 5.281465 44 H 9.824010 8.501992 10.603467 9.386366 10.405905 45 H 1.080629 3.393987 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369768 3.318822 0.000000 34 H 9.909668 2.561361 1.772647 0.000000 35 H 8.162630 3.051402 4.245837 4.686478 0.000000 36 H 9.899621 2.502527 4.719789 4.512960 1.770743 37 H 8.970882 2.478216 4.894755 4.821676 1.768294 38 H 8.713018 4.021778 2.544818 3.482209 3.454303 39 H 10.416300 4.278375 4.487959 4.651812 3.448704 40 H 13.900922 4.516141 6.118427 4.701626 6.456238 41 H 12.881502 5.765943 6.551648 6.204196 5.486987 42 H 11.963678 4.685913 3.630385 2.540571 6.708077 43 H 6.614389 5.154723 4.596213 5.166083 5.904499 44 H 11.431914 6.842609 4.767204 5.174685 7.102907 45 H 4.570296 6.834557 5.859129 6.894170 6.664345 46 H 4.584629 5.546042 4.577632 5.998613 3.685713 47 H 2.667700 8.937592 7.673746 8.976685 8.131002 48 H 2.667345 8.015176 6.766162 8.330186 5.952838 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792656 0.000000 39 H 3.061482 4.608899 2.381227 0.000000 40 H 4.977970 6.181906 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705966 2.493339 4.286114 42 H 6.206976 6.988946 4.556931 5.337558 4.233708 43 H 6.830316 5.665806 6.565447 8.234394 9.341075 44 H 7.102093 8.264599 3.738401 4.569278 6.585290 45 H 7.989414 6.769467 7.382031 9.192550 11.158762 46 H 5.410829 4.803379 4.449078 5.924471 9.460450 47 H 9.689977 8.521351 8.766921 10.624882 13.251713 48 H 7.718177 7.075875 6.508129 7.981040 11.877261 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392852 7.468756 0.000000 44 H 5.468496 4.156261 9.291866 0.000000 45 H 11.550442 9.158534 2.244473 10.208063 0.000000 46 H 8.378238 8.119857 4.776448 7.796165 4.282053 47 H 13.082081 11.137516 4.688969 11.499866 2.448324 48 H 10.402021 10.321880 6.323702 9.439573 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900693 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189893545 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791730269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000000540 -0.000003139 -0.000002004 2 9 0.000000410 -0.000003353 -0.000000754 3 9 0.000000002 -0.000000010 -0.000000582 4 8 -0.000000243 0.000001370 0.000000671 5 7 -0.000000479 -0.000001731 0.000002941 6 7 0.000000103 0.000000094 -0.000001296 7 7 -0.000000961 -0.000000287 0.000003894 8 7 -0.000000910 -0.000002060 0.000005019 9 7 -0.000000250 0.000004912 0.000000315 10 6 -0.000000104 -0.000000328 0.000000112 11 6 0.000000568 -0.000000726 -0.000001851 12 6 -0.000000034 -0.000001913 0.000001353 13 6 0.000000042 -0.000000225 -0.000000057 14 6 0.000000588 0.000001104 -0.000003002 15 6 0.000000430 -0.000001119 -0.000001864 16 6 0.000000413 -0.000001641 -0.000000801 17 6 -0.000000113 0.000001380 0.000000219 18 6 0.000000617 -0.000000483 -0.000001527 19 6 0.000000123 -0.000001727 -0.000000738 20 6 -0.000000025 0.000001524 -0.000000025 21 6 -0.000000680 -0.000002838 0.000003600 22 6 0.000000529 -0.000002596 -0.000001716 23 6 0.000000194 -0.000000079 -0.000000222 24 6 0.000000175 0.000000522 -0.000001001 25 6 -0.000001075 -0.000000537 0.000005295 26 6 0.000000097 -0.000000224 -0.000001113 27 6 -0.000000063 0.000002300 -0.000000316 28 6 0.000000122 0.000000944 -0.000000853 29 6 -0.000000064 0.000003500 -0.000000235 30 6 0.000000060 0.000002805 -0.000000250 31 6 -0.000000709 0.000003718 0.000000251 32 1 0.000000638 -0.000001787 -0.000002402 33 1 -0.000000282 -0.000001612 0.000001642 34 1 0.000000053 -0.000003120 0.000000801 35 1 0.000000399 0.000002179 -0.000002594 36 1 0.000000622 0.000001321 -0.000003191 37 1 0.000000922 0.000000727 -0.000004444 38 1 -0.000000485 0.000001466 0.000001863 39 1 -0.000000300 0.000002594 0.000000459 40 1 0.000000432 -0.000002925 -0.000000997 41 1 -0.000000243 0.000002753 0.000000234 42 1 -0.000000411 -0.000004270 0.000003096 43 1 0.000000664 -0.000003440 -0.000001612 44 1 -0.000001392 0.000000432 0.000006223 45 1 0.000000393 -0.000001611 -0.000001353 46 1 -0.000000071 0.000002889 -0.000000571 47 1 0.000000117 0.000000356 -0.000000718 48 1 -0.000000358 0.000004889 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000055 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= -4.55D-12 DEPred=-4.54D-11 R= 1.00D-01 Trust test= 1.00D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-3.71668843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67199 0.32801 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 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3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00413 0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.191142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564551 2.599843 2 9 0 -3.557523 -0.954961 1.730058 3 9 0 -6.923278 -0.957162 -1.512509 4 8 0 -0.782781 0.322837 -1.210377 5 7 0 -2.190309 1.985951 0.815408 6 7 0 1.565142 -1.041407 0.233794 7 7 0 -1.982454 2.729213 -0.292476 8 7 0 -3.806087 3.454696 0.810828 9 7 0 8.666800 0.761352 -1.745556 10 6 0 -1.503947 -0.181641 -0.113381 11 6 0 -0.863044 -1.543066 0.272758 12 6 0 -1.380800 0.813994 1.059567 13 6 0 -2.968589 -0.394120 -0.487055 14 6 0 -0.774473 -2.470795 -0.935631 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929601 -0.772991 0.443071 17 6 0 -3.407208 -0.213513 -1.795958 18 6 0 2.658290 -0.932641 1.062052 19 6 0 -5.260553 -0.968899 0.133981 20 6 0 -4.733962 -0.399603 -2.159412 21 6 0 -3.286105 2.421695 1.449395 22 6 0 2.398954 -1.179841 2.382897 23 6 0 -5.637167 -0.774500 -1.182767 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976473 3.597023 -0.247319 26 6 0 5.120966 -0.529051 1.253714 27 6 0 4.036771 -0.265040 -0.881351 28 6 0 6.332992 -0.185554 0.687566 29 6 0 5.244104 0.079079 -1.459186 30 6 0 6.400923 0.121006 -0.675746 31 6 0 7.650909 0.474441 -1.265732 32 1 0 -1.516425 -1.984724 1.025785 33 1 0 -0.338447 1.115718 1.144994 34 1 0 -1.705064 0.377086 1.998843 35 1 0 -0.101382 -2.047761 -1.676941 36 1 0 -1.756111 -2.607124 -1.386227 37 1 0 -0.393852 -3.444483 -0.632676 38 1 0 -1.026626 1.258997 -1.300814 39 1 0 -2.679433 0.074230 -2.539687 40 1 0 -5.971772 -1.258453 0.891820 41 1 0 -5.066949 -0.258622 -3.176645 42 1 0 -3.653569 1.968083 2.354592 43 1 0 3.073660 -1.158542 3.221169 44 1 0 -3.098456 4.356338 -1.001387 45 1 0 5.086133 -0.769535 2.306668 46 1 0 3.136939 -0.299060 -1.476885 47 1 0 7.227890 -0.155327 1.291819 48 1 0 5.297872 0.316026 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941247 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666599 3.075635 4.858661 7 N 5.852337 4.488276 6.284074 2.841198 1.350203 8 N 7.008616 4.511302 5.880413 4.799395 2.183568 9 N 9.328523 12.824184 15.686240 9.474876 11.222076 10 C 3.786707 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543432 2.883901 6.361732 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921463 4.310583 5.664621 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583731 21 C 5.785904 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029224 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066701 5.110272 6.665807 25 C 6.972066 4.996819 6.157806 4.057100 2.083985 26 C 4.692451 8.701981 12.365237 6.453811 7.744165 27 C 4.963108 8.060320 11.000004 4.866409 6.835385 28 C 6.063483 9.975023 13.459734 7.382065 8.796502 29 C 6.277298 9.418554 12.211545 6.036941 8.005026 30 C 6.748448 10.301274 13.393915 7.206397 8.916884 31 C 8.171240 11.689607 14.646410 8.435234 10.171794 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236947 3.872010 7.397240 2.524652 2.072518 34 H 3.184648 2.297433 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910478 2.510323 5.181337 36 H 4.820732 3.960551 5.425674 3.092405 5.111954 37 H 3.909480 4.667874 7.042321 3.831150 5.900324 38 H 5.131472 4.526947 6.302911 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892375 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180637 2.589067 4.749569 5.408294 42 H 5.648137 2.990561 5.848293 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058483 6.586722 44 H 7.925308 5.990111 6.566871 4.655659 3.121571 45 H 4.421452 8.664851 12.603463 6.928710 7.922321 46 H 4.892313 7.451880 10.081782 3.977686 6.233415 47 H 6.760437 10.823890 14.448625 8.405978 9.670290 48 H 7.097881 9.900877 12.327865 6.218381 8.362552 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926597 13.013920 0.000000 10 C 3.206093 2.955353 4.401926 10.343951 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431958 1.543457 13 C 4.636088 3.281086 4.147202 11.760153 1.526418 14 C 2.980688 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074045 4.245449 12.876863 2.557954 17 C 5.434111 3.598614 4.517764 12.113404 2.540567 18 C 1.375796 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960225 4.705506 14.159717 3.846174 20 C 6.768903 4.565713 4.953674 13.457322 3.829719 21 C 6.083203 2.197313 1.321075 12.483445 3.520755 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345144 5.140579 5.021292 14.397189 4.310287 24 C 2.448478 6.838359 8.750750 5.378756 5.505761 25 C 6.509436 1.320305 1.352107 12.076901 4.057655 26 C 3.734519 7.966528 9.785636 4.820135 6.773413 27 C 2.820505 6.748585 8.843661 4.820528 5.594309 28 C 4.865264 8.865833 10.773465 3.501910 7.877763 29 C 4.201956 7.785086 9.922384 3.501764 6.885881 30 C 5.056011 8.788097 10.840039 2.586259 7.930625 31 C 6.448484 9.941475 12.019018 1.159561 9.250392 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017801 2.715225 4.196072 9.464424 2.150590 34 H 3.977658 3.295389 3.911184 11.033755 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451974 6.765731 10.959599 2.750763 37 H 3.219193 6.383880 7.831074 10.051018 3.485416 38 H 3.790005 2.022842 4.123777 9.716375 1.926985 39 H 5.191652 3.547488 4.891099 11.394726 2.708172 40 H 7.568697 5.763566 5.187535 15.010768 4.704404 41 H 7.498564 5.172978 5.592713 13.845729 4.699414 42 H 6.386686 3.221632 2.148601 13.040664 3.915748 43 H 3.348696 7.281801 8.626855 7.722536 5.747004 44 H 7.239507 2.096557 2.144254 12.324729 4.891243 45 H 4.094887 8.304318 9.957572 5.620082 7.044956 46 H 2.438862 6.064771 8.217660 5.637022 4.838466 47 H 5.828488 9.780644 11.619478 3.483735 8.844222 48 H 4.828515 7.984505 10.186935 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392205 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993840 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641869 8.275831 6.581778 4.716048 27 C 5.193603 5.855046 7.017635 5.293050 4.109041 28 C 7.334702 7.787174 9.377774 7.640233 5.960083 29 C 6.551965 7.125558 8.283554 6.557380 5.490749 30 C 7.512257 8.002922 9.385558 7.633563 6.287920 31 C 8.883957 9.332422 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773776 8.533719 6.910390 4.843385 46 H 4.539677 5.299287 6.185973 4.506499 3.701972 47 H 8.272093 8.666203 10.353240 8.623267 6.853545 48 H 7.011936 7.589979 8.540407 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182260 6.836479 4.138223 4.804112 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083484 25 C 4.525717 4.135698 7.347303 5.119576 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091674 7.500132 2.474412 9.379049 8.864384 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407522 8.662807 3.750553 10.676341 10.014053 30 C 10.429319 9.877561 4.258804 11.740255 11.245353 31 C 11.772184 11.092176 5.685482 13.067069 12.447797 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630852 5.440121 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381484 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300817 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695436 7.065722 4.017385 5.210510 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393262 4.648678 8.085246 5.858488 5.160898 45 H 9.206327 9.448679 2.733147 10.574225 10.794303 46 H 7.338040 6.552479 2.660212 8.576797 7.901078 47 H 11.206760 11.074432 4.640932 12.568361 12.452171 48 H 9.750071 8.750506 4.615134 10.960470 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896172 2.531850 9.738077 0.000000 25 C 2.087129 7.657133 5.202362 8.122377 0.000000 26 C 8.912017 3.017935 11.033318 1.399095 9.211194 27 C 8.140973 3.764920 9.692032 1.398718 8.031383 28 C 9.995258 4.397660 12.129704 2.417545 10.091979 29 C 9.311937 4.943820 10.918199 2.418290 9.023438 30 C 10.180761 5.202235 12.081995 2.792497 10.010084 31 C 11.435996 6.605466 13.346899 4.219195 11.123351 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661793 3.880025 34 H 2.642350 4.406187 5.187507 5.937285 4.126708 35 H 6.316049 4.846365 5.701782 4.825974 6.494117 36 H 5.972492 5.788610 4.296802 6.344104 6.424783 37 H 6.863833 4.692766 5.909633 5.329512 7.510076 38 H 3.744431 5.590372 5.040451 5.599359 3.221509 39 H 4.668128 7.182934 3.363000 7.318869 4.213461 40 H 4.589900 8.502856 2.156405 9.959576 5.817654 41 H 5.635224 9.353976 2.137014 9.740752 5.274186 42 H 1.077115 6.822263 4.895849 8.238259 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504362 5.727430 8.732397 1.077059 45 H 9.000735 2.719391 11.276761 2.156605 9.518155 46 H 7.564464 4.027197 8.791899 2.139454 7.352897 47 H 10.826355 5.055561 13.115511 3.397028 10.980805 48 H 9.685562 5.882182 11.069365 3.398071 9.184656 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015486 6.812536 6.246699 7.051499 34 H 6.926109 6.455735 8.163722 7.767735 8.539673 35 H 6.178037 4.575519 7.103512 5.757177 6.927186 36 H 7.653879 6.268791 8.694724 7.498268 8.630451 37 H 6.517011 5.459040 7.590395 6.699639 7.673561 38 H 6.893157 5.304397 7.759147 6.382737 7.540173 39 H 8.694830 6.926224 9.576349 7.996871 9.269807 40 H 11.122582 10.212833 12.353140 11.537422 12.547659 41 H 11.112822 9.388617 12.037281 10.458562 11.743538 42 H 9.189128 8.637101 10.351258 9.863155 10.662432 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824021 8.501942 10.603469 9.386311 10.405877 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318823 0.000000 34 H 9.909650 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686477 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970893 2.478217 4.894754 4.821676 1.768294 38 H 8.713000 4.021778 2.544818 3.482210 3.454301 39 H 10.416290 4.278373 4.487960 4.651814 3.448699 40 H 13.900914 4.516142 6.118426 4.701626 6.456239 41 H 12.881494 5.765940 6.551649 6.204198 5.486983 42 H 11.963651 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596219 5.166086 5.904498 44 H 11.431879 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834553 5.859157 6.894189 6.664332 46 H 4.584629 5.546045 4.577570 5.998571 3.685743 47 H 2.667699 8.937590 7.673758 8.976692 8.130994 48 H 2.667345 8.015179 6.766109 8.330147 5.952860 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556933 5.337564 4.233710 43 H 6.830314 5.665800 6.565453 8.234396 9.341076 44 H 7.102098 8.264602 3.738403 4.569288 6.585291 45 H 7.989400 6.769441 7.382052 9.192557 11.158768 46 H 5.410852 4.803422 4.449024 5.924447 9.460434 47 H 9.689970 8.521337 8.766931 10.624885 13.251716 48 H 7.718196 7.075911 6.508081 7.981017 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392853 7.468759 0.000000 44 H 5.468507 4.156261 9.291873 0.000000 45 H 11.550447 9.158561 2.244478 10.208099 0.000000 46 H 8.378221 8.119800 4.776445 7.796088 4.282053 47 H 13.082083 11.137527 4.688971 11.499884 2.448325 48 H 10.402003 10.321823 6.323699 9.439492 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193467786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795304545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 945. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003286 -0.000002047 2 9 0.000000391 -0.000003342 -0.000000845 3 9 0.000000039 -0.000000009 -0.000000549 4 8 -0.000000241 0.000001379 0.000000661 5 7 -0.000000510 -0.000001697 0.000002933 6 7 0.000000155 0.000000089 -0.000001174 7 7 -0.000000831 -0.000000179 0.000003906 8 7 -0.000000966 -0.000002243 0.000005097 9 7 -0.000000377 0.000004833 0.000000363 10 6 -0.000000063 -0.000000343 0.000000053 11 6 0.000000538 -0.000000610 -0.000001761 12 6 -0.000000099 -0.000001916 0.000001335 13 6 -0.000000022 -0.000000216 -0.000000159 14 6 0.000000602 0.000001058 -0.000003082 15 6 0.000000523 -0.000001016 -0.000001864 16 6 0.000000352 -0.000001693 -0.000000645 17 6 -0.000000037 0.000001389 0.000000298 18 6 0.000000457 -0.000000603 -0.000001680 19 6 0.000000287 -0.000001727 -0.000000613 20 6 -0.000000069 0.000001521 -0.000000039 21 6 -0.000000695 -0.000002799 0.000003665 22 6 0.000000605 -0.000002445 -0.000001632 23 6 0.000000090 -0.000000069 -0.000000380 24 6 0.000000235 0.000000510 -0.000000943 25 6 -0.000001062 -0.000000579 0.000005248 26 6 0.000000042 -0.000000202 -0.000001099 27 6 -0.000000105 0.000002272 -0.000000387 28 6 0.000000031 0.000000871 -0.000000463 29 6 -0.000000360 0.000003436 -0.000000347 30 6 -0.000000062 0.000002766 -0.000000291 31 6 -0.000000166 0.000003937 0.000000019 32 1 0.000000657 -0.000001805 -0.000002412 33 1 -0.000000281 -0.000001616 0.000001654 34 1 0.000000047 -0.000003131 0.000000766 35 1 0.000000394 0.000002174 -0.000002575 36 1 0.000000617 0.000001326 -0.000003189 37 1 0.000000910 0.000000724 -0.000004434 38 1 -0.000000502 0.000001441 0.000001888 39 1 -0.000000301 0.000002602 0.000000462 40 1 0.000000402 -0.000002933 -0.000001013 41 1 -0.000000251 0.000002761 0.000000226 42 1 -0.000000382 -0.000004214 0.000003073 43 1 0.000000640 -0.000003414 -0.000001618 44 1 -0.000001382 0.000000444 0.000006198 45 1 0.000000423 -0.000001576 -0.000001376 46 1 -0.000000032 0.000002865 -0.000000555 47 1 0.000000177 0.000000392 -0.000000717 48 1 -0.000000314 0.000004873 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000043 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= 3.50D-11 DEPred=-1.19D-11 R=-2.94D+00 Trust test=-2.94D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.16265852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.181143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564543 2.599834 2 9 0 -3.557521 -0.954981 1.730052 3 9 0 -6.923279 -0.957160 -1.512512 4 8 0 -0.782784 0.322853 -1.210373 5 7 0 -2.190318 1.985948 0.815424 6 7 0 1.565145 -1.041405 0.233785 7 7 0 -1.982464 2.729219 -0.292454 8 7 0 -3.806103 3.454685 0.810852 9 7 0 8.666817 0.761318 -1.745555 10 6 0 -1.503950 -0.181635 -0.113381 11 6 0 -0.863042 -1.543061 0.272748 12 6 0 -1.380806 0.813992 1.059574 13 6 0 -2.968590 -0.394115 -0.487055 14 6 0 -0.774469 -2.470780 -0.935648 15 6 0 0.493392 -1.361055 0.887086 16 6 0 -3.929600 -0.773000 0.443068 17 6 0 -3.407211 -0.213496 -1.795956 18 6 0 2.658292 -0.932636 1.062045 19 6 0 -5.260552 -0.968909 0.133977 20 6 0 -4.733965 -0.399586 -2.159411 21 6 0 -3.286118 2.421683 1.449412 22 6 0 2.398953 -1.179833 2.382890 23 6 0 -5.637168 -0.774497 -1.182769 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976487 3.597024 -0.247293 26 6 0 5.120957 -0.528991 1.253725 27 6 0 4.036792 -0.265106 -0.881370 28 6 0 6.332987 -0.185503 0.687579 29 6 0 5.244127 0.079004 -1.459204 30 6 0 6.400934 0.120990 -0.675747 31 6 0 7.650924 0.474415 -1.265732 32 1 0 -1.516421 -1.984727 1.025772 33 1 0 -0.338453 1.115718 1.145005 34 1 0 -1.705068 0.377076 1.998847 35 1 0 -0.101380 -2.047740 -1.676956 36 1 0 -1.756107 -2.607109 -1.386245 37 1 0 -0.393846 -3.444471 -0.632700 38 1 0 -1.026631 1.259014 -1.300803 39 1 0 -2.679438 0.074257 -2.539683 40 1 0 -5.971770 -1.258473 0.891813 41 1 0 -5.066953 -0.258596 -3.176643 42 1 0 -3.653581 1.968062 2.354606 43 1 0 3.073658 -1.158535 3.221164 44 1 0 -3.098472 4.356344 -1.001355 45 1 0 5.086111 -0.769418 2.306692 46 1 0 3.136969 -0.299171 -1.476916 47 1 0 7.227874 -0.155229 1.291845 48 1 0 5.297908 0.315899 -2.511896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941235 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666602 3.075640 4.858669 7 N 5.852325 4.488281 6.284074 2.841198 1.350203 8 N 7.008604 4.511306 5.880407 4.799393 2.183568 9 N 9.328523 12.824195 15.686254 9.474895 11.222108 10 C 3.786700 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543421 2.883903 6.361731 2.398230 1.445130 13 C 4.970078 2.361562 4.124093 2.411427 2.822563 14 C 3.954068 4.141133 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977164 4.290672 16 C 5.210120 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251645 9.921464 4.310585 5.664625 19 C 6.520853 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583727 21 C 5.785893 3.399158 5.780875 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029221 5.791419 23 C 7.462251 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066705 5.110279 6.665818 25 C 6.972054 4.996823 6.157803 4.057098 2.083985 26 C 4.692449 8.701973 12.365234 6.453803 7.744144 27 C 4.963110 8.060337 11.000020 4.866441 6.835441 28 C 6.063482 9.975018 13.459734 7.382063 8.796492 29 C 6.277299 9.418572 12.211563 6.036973 8.005082 30 C 6.748449 10.301282 13.393925 7.206412 8.916909 31 C 8.171241 11.689617 14.646423 8.435252 10.171823 32 H 2.788484 2.392170 6.060767 3.295981 4.032945 33 H 3.236934 3.872012 7.397240 2.524652 2.072517 34 H 3.184638 2.297435 6.429584 3.339557 2.055341 35 H 4.386746 4.974610 6.910479 2.510324 5.181338 36 H 4.820735 3.960547 5.425674 3.092405 5.111953 37 H 3.909489 4.667869 7.042321 3.831150 5.900324 38 H 5.131463 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329412 3.892370 40 H 6.938873 2.573587 2.603255 5.817675 4.983120 41 H 8.298854 5.180637 2.589067 4.749569 5.408290 42 H 5.648126 2.990565 5.848287 4.863873 2.123803 43 H 2.442527 6.799808 11.062865 6.058480 6.586714 44 H 7.925296 5.990116 6.566868 4.655657 3.121571 45 H 4.421450 8.664833 12.603453 6.928690 7.922269 46 H 4.892317 7.451908 10.081806 3.977742 6.233505 47 H 6.760434 10.823880 14.448621 8.405968 9.670261 48 H 7.097883 9.900903 12.327890 6.218427 8.362634 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589555 10.926634 13.013961 0.000000 10 C 3.206099 2.955354 4.401924 10.343967 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578135 2.420345 3.594050 10.431982 1.543457 13 C 4.636092 3.281087 4.147198 11.760168 1.526418 14 C 2.980685 5.377076 6.881294 10.012008 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074048 4.245449 12.876876 2.557954 17 C 5.434115 3.598611 4.517755 12.113421 2.540567 18 C 1.375797 6.064690 7.816654 6.845032 4.389747 19 C 6.826812 4.960228 4.705504 14.159730 3.846174 20 C 6.768907 4.565710 4.953665 13.457338 3.829719 21 C 6.083212 2.197313 1.321075 12.483480 3.520753 22 C 2.309340 6.452517 7.902707 7.752306 4.739242 23 C 7.345147 5.140579 5.021285 14.397203 4.310287 24 C 2.448479 6.838371 8.750764 5.378756 5.505767 25 C 6.509445 1.320305 1.352107 12.076943 4.057655 26 C 3.734521 7.966505 9.785613 4.820135 6.773405 27 C 2.820505 6.748648 8.843724 4.820529 5.594335 28 C 4.865266 8.865822 10.773454 3.501910 7.877761 29 C 4.201957 7.785151 9.922452 3.501764 6.885907 30 C 5.056013 8.788125 10.840069 2.586259 7.930638 31 C 6.448486 9.941508 12.019055 1.159561 9.250407 32 H 3.318606 4.916931 5.905594 10.905015 2.132831 33 H 3.017811 2.715225 4.196072 9.464451 2.150591 34 H 3.977666 3.295388 3.911184 11.033775 2.194109 35 H 2.727810 5.317393 7.084550 9.207431 2.809683 36 H 4.013308 5.451974 6.765727 10.959596 2.750762 37 H 3.219188 6.383880 7.831072 10.051006 3.485415 38 H 3.790011 2.022842 4.123775 9.716401 1.926985 39 H 5.191658 3.547483 4.891089 11.394744 2.708173 40 H 7.568699 5.763570 5.187536 15.010779 4.704404 41 H 7.498569 5.172974 5.592701 13.845746 4.699414 42 H 6.386695 3.221632 2.148601 13.040696 3.915746 43 H 3.348696 7.281793 8.626849 7.722535 5.747000 44 H 7.239515 2.096557 2.144254 12.324775 4.891242 45 H 4.094890 8.304263 9.957513 5.620081 7.044937 46 H 2.438861 6.064874 8.217759 5.637022 4.838509 47 H 5.828490 9.780612 11.619444 3.483736 8.844212 48 H 4.828515 7.984602 10.187034 3.483565 7.229501 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483951 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400571 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850222 5.816255 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793227 2.523263 3.432120 5.994421 5.376802 22 C 3.901955 4.473598 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544071 6.993845 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148081 6.641853 8.275825 6.581789 4.716049 27 C 5.193604 5.855090 7.017656 5.293031 4.109042 28 C 7.334704 7.787167 9.377773 7.640242 5.960084 29 C 6.551967 7.125601 8.283577 6.557364 5.490750 30 C 7.512260 8.002941 9.385570 7.633559 6.287922 31 C 8.883960 9.332444 10.683387 8.931427 7.696353 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641031 6.465977 41 H 5.587577 5.716962 3.413997 5.323649 6.974722 42 H 4.944616 2.859107 3.758209 6.230440 5.516704 43 H 4.933419 5.329688 7.130497 5.814564 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334657 6.773737 8.533703 6.910413 4.843386 46 H 4.539678 5.299359 6.186008 4.506463 3.701974 47 H 8.272095 8.666182 10.353233 8.623282 6.853546 48 H 7.011938 7.590041 8.540439 6.864686 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743565 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081299 2.420960 0.000000 21 C 3.410688 4.182253 6.836484 4.138221 4.804105 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715193 1.466500 9.231242 9.083490 25 C 4.525719 4.135691 7.347307 5.119577 4.766321 26 C 9.090066 9.062546 2.502876 10.450986 10.430040 27 C 8.091693 7.500154 2.474412 9.379066 8.864403 28 C 10.282297 10.051875 3.768529 11.633158 11.429287 29 C 9.407541 8.662830 3.750554 10.676359 10.014074 30 C 10.429329 9.877573 4.258804 11.740264 11.245365 31 C 11.772195 11.092192 5.685482 13.067080 12.447812 32 H 2.762474 3.830731 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630856 5.440121 5.704019 34 H 2.948163 4.200785 4.651006 4.234488 5.202742 35 H 4.557931 3.782477 4.044919 5.573187 4.940650 36 H 3.381481 2.936561 5.318356 4.156430 3.786632 37 H 4.560219 4.568668 4.300817 5.513713 5.517137 38 H 3.949354 2.842644 4.895410 4.994830 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353146 4.695430 7.065727 4.017382 5.210503 43 H 7.544010 8.250228 2.210283 8.889643 9.512390 44 H 5.393264 4.648672 8.085250 5.858489 5.160892 45 H 9.206311 9.448667 2.733147 10.574211 10.794293 46 H 7.338069 6.552513 2.660213 8.576823 7.901107 47 H 11.206752 11.074428 4.640931 12.568354 12.452167 48 H 9.750099 8.750539 4.615134 10.960496 10.063531 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761448 8.800993 0.000000 24 C 7.896185 2.531850 9.738081 0.000000 25 C 2.087128 7.657126 5.202359 8.122390 0.000000 26 C 8.911996 3.017932 11.033315 1.399095 9.211170 27 C 8.141030 3.764921 9.692049 1.398718 8.031449 28 C 9.995248 4.397658 12.129704 2.417546 10.091967 29 C 9.311996 4.943822 10.918218 2.418290 9.023508 30 C 10.180788 5.202235 12.082006 2.792498 10.010115 31 C 11.436028 6.605466 13.346912 4.219195 11.123388 32 H 4.767362 4.221348 4.829376 5.677516 5.908336 33 H 3.238353 3.780914 6.088335 4.661805 3.880025 34 H 2.642350 4.406183 5.187506 5.937294 4.126707 35 H 6.316049 4.846368 5.701782 4.825973 6.494116 36 H 5.972489 5.788612 4.296802 6.344103 6.424780 37 H 6.863831 4.692771 5.909633 5.329508 7.510075 38 H 3.744430 5.590366 5.040452 5.599368 3.221508 39 H 4.668120 7.182933 3.363000 7.318876 4.213452 40 H 4.589901 8.502853 2.156405 9.959579 5.817657 41 H 5.635215 9.353975 2.137014 9.740758 5.274177 42 H 1.077115 6.822258 4.895843 8.238272 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440959 44 H 3.128000 8.504355 5.727427 8.732411 1.077059 45 H 9.000682 2.719387 11.276750 2.156606 9.518096 46 H 7.564554 4.027200 8.791925 2.139454 7.353003 47 H 10.826325 5.055558 13.115507 3.397028 10.980771 48 H 9.685648 5.882184 11.069392 3.398071 9.184761 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367420 33 H 5.702810 5.015539 6.812527 6.246750 7.051521 34 H 6.926095 6.455773 8.163716 7.767772 8.539690 35 H 6.178049 4.575500 7.103522 5.757161 6.927184 36 H 7.653890 6.268776 8.694732 7.498254 8.630448 37 H 6.517030 5.459006 7.590408 6.699606 7.673551 38 H 6.893143 5.304443 7.759141 6.382783 7.540193 39 H 8.694827 6.926248 9.576351 7.996896 9.269822 40 H 11.122577 10.212848 12.353138 11.537438 12.547667 41 H 11.112821 9.388636 12.037283 10.458583 11.743551 42 H 9.189109 8.637153 10.351249 9.863209 10.662456 43 H 2.908362 4.307740 4.241352 5.305495 5.281464 44 H 9.823996 8.502011 10.603457 9.386385 10.405910 45 H 1.080629 3.393986 2.125366 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369771 3.318823 0.000000 34 H 9.909669 2.561363 1.772647 0.000000 35 H 8.162633 3.051402 4.245837 4.686478 0.000000 36 H 9.899623 2.502526 4.719789 4.512961 1.770743 37 H 8.970881 2.478216 4.894755 4.821677 1.768294 38 H 8.713024 4.021778 2.544818 3.482209 3.454302 39 H 10.416307 4.278376 4.487959 4.651812 3.448704 40 H 13.900924 4.516141 6.118427 4.701626 6.456237 41 H 12.881509 5.765943 6.551648 6.204196 5.486986 42 H 11.963681 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596212 5.166080 5.904501 44 H 11.431920 6.842610 4.767203 5.174685 7.102907 45 H 4.570295 6.834557 5.859109 6.894153 6.664354 46 H 4.584628 5.546043 4.577657 5.998631 3.685704 47 H 2.667700 8.937592 7.673732 8.976673 8.131010 48 H 2.667346 8.015177 6.766181 8.330200 5.952833 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061484 4.608900 2.381227 0.000000 40 H 4.977970 6.181906 5.966548 4.938703 0.000000 41 H 4.436523 6.201562 4.705966 2.493339 4.286114 42 H 6.206977 6.988947 4.556932 5.337557 4.233710 43 H 6.830316 5.665806 6.565447 8.234394 9.341072 44 H 7.102096 8.264600 3.738402 4.569279 6.585294 45 H 7.989421 6.769480 7.382017 9.192546 11.158754 46 H 5.410822 4.803360 4.449104 5.924485 9.460458 47 H 9.689984 8.521361 8.766913 10.624881 13.251708 48 H 7.718173 7.075862 6.508150 7.981054 11.877269 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392852 7.468753 0.000000 44 H 5.468497 4.156261 9.291865 0.000000 45 H 11.550438 9.158510 2.244468 10.208037 0.000000 46 H 8.378250 8.119882 4.776449 7.796198 4.282053 47 H 13.082081 11.137499 4.688966 11.499847 2.448324 48 H 10.402033 10.321901 6.323702 9.439605 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900695 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189290166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791126906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000800 -0.000003151 -0.000001951 2 9 0.000000432 -0.000003359 -0.000000712 3 9 0.000000160 0.000000008 -0.000000525 4 8 -0.000000204 0.000001391 0.000000607 5 7 -0.000000458 -0.000001765 0.000002904 6 7 0.000000422 0.000000198 -0.000001614 7 7 -0.000000976 -0.000000270 0.000004030 8 7 -0.000000905 -0.000002032 0.000004962 9 7 -0.000000411 0.000004856 0.000000386 10 6 0.000000023 -0.000000208 0.000000040 11 6 0.000000424 -0.000000701 -0.000001966 12 6 -0.000000193 -0.000001751 0.000001353 13 6 0.000000151 -0.000000222 -0.000000069 14 6 0.000000581 0.000001035 -0.000003063 15 6 0.000000349 -0.000001131 -0.000001624 16 6 0.000000152 -0.000001736 -0.000000598 17 6 -0.000000234 0.000001396 0.000000009 18 6 0.000000282 -0.000000661 -0.000001055 19 6 0.000000142 -0.000001705 -0.000000806 20 6 -0.000000120 0.000001485 0.000000072 21 6 -0.000000566 -0.000002954 0.000003628 22 6 0.000000478 -0.000002555 -0.000001695 23 6 0.000000166 -0.000000060 -0.000000332 24 6 0.000000070 0.000000501 -0.000001027 25 6 -0.000001120 -0.000000497 0.000005196 26 6 0.000000394 -0.000000195 -0.000000982 27 6 0.000000024 0.000002380 -0.000000644 28 6 0.000000169 0.000000968 -0.000000948 29 6 0.000000018 0.000003503 -0.000000160 30 6 -0.000000142 0.000002742 -0.000000184 31 6 -0.000000440 0.000003818 0.000000136 32 1 0.000000602 -0.000001822 -0.000002348 33 1 -0.000000222 -0.000001646 0.000001642 34 1 0.000000043 -0.000003180 0.000000833 35 1 0.000000436 0.000002219 -0.000002608 36 1 0.000000584 0.000001331 -0.000003192 37 1 0.000000925 0.000000711 -0.000004411 38 1 -0.000000508 0.000001414 0.000001906 39 1 -0.000000265 0.000002597 0.000000459 40 1 0.000000444 -0.000002916 -0.000001013 41 1 -0.000000217 0.000002751 0.000000261 42 1 -0.000000412 -0.000004251 0.000003114 43 1 0.000000531 -0.000003432 -0.000001761 44 1 -0.000001384 0.000000409 0.000006241 45 1 0.000000385 -0.000001637 -0.000001314 46 1 -0.000000124 0.000002887 -0.000000566 47 1 0.000000080 0.000000342 -0.000000738 48 1 -0.000000366 0.000004890 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000053 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= -3.87D-11 DEPred=-1.18D-11 R= 3.27D+00 Trust test= 3.27D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-4.19164144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.454934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564558 2.599846 2 9 0 -3.557523 -0.954951 1.730062 3 9 0 -6.923279 -0.957162 -1.512505 4 8 0 -0.782779 0.322828 -1.210380 5 7 0 -2.190303 1.985952 0.815399 6 7 0 1.565139 -1.041409 0.233797 7 7 0 -1.982447 2.729209 -0.292487 8 7 0 -3.806075 3.454704 0.810817 9 7 0 8.666790 0.761374 -1.745554 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543070 0.272762 12 6 0 -1.380797 0.813994 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470803 -0.935624 15 6 0 0.493388 -1.361064 0.887099 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407207 -0.213522 -1.795958 18 6 0 2.658289 -0.932645 1.062054 19 6 0 -5.260554 -0.968894 0.133985 20 6 0 -4.733962 -0.399611 -2.159411 21 6 0 -3.286096 2.421703 1.449386 22 6 0 2.398954 -1.179849 2.382899 23 6 0 -5.637168 -0.774501 -1.182764 24 6 0 3.955668 -0.572923 0.480651 25 6 0 -2.976462 3.597024 -0.247332 26 6 0 5.120968 -0.529076 1.253709 27 6 0 4.036761 -0.265011 -0.881343 28 6 0 6.332993 -0.185574 0.687561 29 6 0 5.244092 0.079114 -1.459178 30 6 0 6.400916 0.121017 -0.675744 31 6 0 7.650901 0.474457 -1.265730 32 1 0 -1.516428 -1.984724 1.025790 33 1 0 -0.338442 1.115716 1.144987 34 1 0 -1.705060 0.377091 1.998840 35 1 0 -0.101386 -2.047772 -1.676936 36 1 0 -1.756115 -2.607133 -1.386220 37 1 0 -0.393856 -3.444491 -0.632666 38 1 0 -1.026622 1.258988 -1.300821 39 1 0 -2.679432 0.074215 -2.539690 40 1 0 -5.971773 -1.258441 0.891826 41 1 0 -5.066948 -0.258635 -3.176645 42 1 0 -3.653560 1.968095 2.354586 43 1 0 3.073661 -1.158550 3.221171 44 1 0 -3.098443 4.356337 -1.001402 45 1 0 5.086140 -0.769585 2.306658 46 1 0 3.136925 -0.299012 -1.476871 47 1 0 7.227895 -0.155366 1.291809 48 1 0 5.297856 0.316085 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518756 4.240062 6.279761 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852343 4.488274 6.284075 2.841198 1.350203 8 N 7.008622 4.511301 5.880421 4.799396 2.183568 9 N 9.328522 12.824177 15.686234 9.474867 11.222056 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141139 6.358590 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251644 9.921462 4.310582 5.664618 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785910 3.399153 5.780885 4.212628 1.338873 22 C 1.710329 5.996366 10.105830 5.029226 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066698 5.110268 6.665798 25 C 6.972073 4.996818 6.157811 4.057101 2.083985 26 C 4.692452 8.701982 12.365237 6.453814 7.744170 27 C 4.963107 8.060311 10.999997 4.866394 6.835357 28 C 6.063484 9.975022 13.459733 7.382064 8.796502 29 C 6.277297 9.418544 12.211537 6.036926 8.004996 30 C 6.748448 10.301268 13.393910 7.206389 8.916868 31 C 8.171240 11.689601 14.646405 8.435225 10.171776 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236955 3.872010 7.397241 2.524651 2.072518 34 H 3.184653 2.297433 6.429587 3.339557 2.055341 35 H 4.386742 4.974614 6.910478 2.510322 5.181336 36 H 4.820730 3.960554 5.425674 3.092406 5.111954 37 H 3.909475 4.667877 7.042321 3.831149 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329413 3.892377 40 H 6.938880 2.573587 2.603256 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749569 5.408297 42 H 5.648142 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058486 6.586725 44 H 7.925314 5.990110 6.566876 4.655660 3.121571 45 H 4.421453 8.664857 12.603466 6.928719 7.922340 46 H 4.892312 7.451866 10.081772 3.977660 6.233372 47 H 6.760437 10.823892 14.448625 8.405981 9.670298 48 H 7.097880 9.900864 12.327854 6.218360 8.362511 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926575 13.013894 0.000000 10 C 3.206090 2.955353 4.401928 10.343943 0.000000 11 C 2.479771 4.452520 5.824831 10.010087 1.553492 12 C 3.578121 2.420345 3.594050 10.431944 1.543457 13 C 4.636086 3.281087 4.147206 11.760146 1.526418 14 C 2.980690 5.377076 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245452 12.876856 2.557954 17 C 5.434108 3.598616 4.517771 12.113397 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389744 19 C 6.826808 4.960225 4.705510 14.159711 3.846174 20 C 6.768901 4.565715 4.953683 13.457315 3.829718 21 C 6.083198 2.197313 1.321075 12.483422 3.520756 22 C 2.309340 6.452527 7.902715 7.752306 4.739247 23 C 7.345142 5.140580 5.021299 14.397182 4.310287 24 C 2.448478 6.838351 8.750740 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076875 4.057657 26 C 3.734518 7.966534 9.785640 4.820135 6.773414 27 C 2.820505 6.748554 8.843628 4.820528 5.594297 28 C 4.865263 8.865834 10.773463 3.501910 7.877763 29 C 4.201956 7.785053 9.922349 3.501764 6.885869 30 C 5.056010 8.788079 10.840019 2.586259 7.930619 31 C 6.448483 9.941454 12.018994 1.159561 9.250385 32 H 3.318607 4.916930 5.905597 10.905015 2.132831 33 H 3.017794 2.715225 4.196071 9.464407 2.150590 34 H 3.977654 3.295389 3.911184 11.033741 2.194109 35 H 2.727815 5.317391 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765735 10.959604 2.750764 37 H 3.219196 6.383879 7.831077 10.051027 3.485416 38 H 3.790001 2.022842 4.123778 9.716360 1.926985 39 H 5.191650 3.547492 4.891107 11.394718 2.708173 40 H 7.568696 5.763565 5.187538 15.010762 4.704404 41 H 7.498562 5.172981 5.592723 13.845722 4.699414 42 H 6.386681 3.221632 2.148601 13.040643 3.915748 43 H 3.348696 7.281805 8.626858 7.722536 5.747005 44 H 7.239501 2.096557 2.144253 12.324701 4.891245 45 H 4.094886 8.304339 9.957592 5.620082 7.044963 46 H 2.438862 6.064723 8.217612 5.637022 4.838447 47 H 5.828487 9.780653 11.619486 3.483735 8.844224 48 H 4.828515 7.984458 10.186885 3.483564 7.229448 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659973 4.400564 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793229 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919798 5.544054 6.993837 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148078 6.641873 8.275832 6.581774 4.716048 27 C 5.193602 5.855023 7.017625 5.293059 4.109040 28 C 7.334701 7.787174 9.377773 7.640231 5.960082 29 C 6.551964 7.125535 8.283544 6.557390 5.490749 30 C 7.512256 8.002909 9.385552 7.633566 6.287920 31 C 8.883956 9.332408 10.683367 8.931435 7.696350 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758214 6.230442 5.516702 43 H 4.933420 5.329697 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334653 6.773791 8.533724 6.910381 4.843384 46 H 4.539676 5.299253 6.185958 4.506516 3.701972 47 H 8.272092 8.666208 10.353242 8.623262 6.853545 48 H 7.011936 7.589949 8.540392 6.864726 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836475 4.138225 4.804117 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231237 9.083481 25 C 4.525718 4.135704 7.347299 5.119578 4.766334 26 C 9.090073 9.062551 2.502876 10.450992 10.430043 27 C 8.091665 7.500123 2.474412 9.379041 8.864376 28 C 10.282299 10.051873 3.768529 11.633159 11.429285 29 C 9.407512 8.662796 3.750553 10.676333 10.014043 30 C 10.429314 9.877555 4.258803 11.740250 11.245347 31 C 11.772178 11.092169 5.685481 13.067064 12.447791 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557933 3.782472 4.044921 5.573189 4.940646 36 H 3.381486 2.936557 5.318357 4.156434 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353149 4.695440 7.065718 4.017387 5.210515 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393264 4.648684 8.085242 5.858490 5.160905 45 H 9.206332 9.448684 2.733147 10.574229 10.794307 46 H 7.338026 6.552464 2.660212 8.576786 7.901065 47 H 11.206762 11.074434 4.640932 12.568363 12.452172 48 H 9.750058 8.750492 4.615133 10.960458 10.063488 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761457 8.800995 0.000000 24 C 7.896163 2.531850 9.738074 0.000000 25 C 2.087129 7.657135 5.202366 8.122367 0.000000 26 C 8.912021 3.017936 11.033319 1.399095 9.211200 27 C 8.140944 3.764919 9.692024 1.398718 8.031350 28 C 9.995257 4.397660 12.129703 2.417545 10.091978 29 C 9.311906 4.943820 10.918190 2.418290 9.023401 30 C 10.180744 5.202235 12.081990 2.792497 10.010064 31 C 11.435976 6.605466 13.346893 4.219194 11.123327 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238352 3.780923 6.088336 4.661784 3.880024 34 H 2.642350 4.406189 5.187508 5.937278 4.126708 35 H 6.316050 4.846365 5.701781 4.825977 6.494117 36 H 5.972495 5.788609 4.296802 6.344106 6.424786 37 H 6.863834 4.692763 5.909633 5.329516 7.510077 38 H 3.744432 5.590375 5.040450 5.599354 3.221510 39 H 4.668133 7.182935 3.363000 7.318866 4.213467 40 H 4.589902 8.502856 2.156405 9.959573 5.817655 41 H 5.635230 9.353976 2.137014 9.740750 5.274193 42 H 1.077115 6.822264 4.895853 8.238250 3.143541 43 H 7.510256 1.076282 9.768350 2.937915 8.440970 44 H 3.128000 8.504365 5.727435 8.732387 1.077059 45 H 9.000754 2.719393 11.276765 2.156605 9.518177 46 H 7.564422 4.027195 8.791888 2.139454 7.352847 47 H 10.826362 5.055562 13.115512 3.397028 10.980814 48 H 9.685519 5.882181 11.069353 3.398071 9.184604 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702835 5.015459 6.812536 6.246672 7.051485 34 H 6.926112 6.455716 8.163721 7.767715 8.539662 35 H 6.178034 4.575529 7.103511 5.757187 6.927190 36 H 7.653876 6.268800 8.694722 7.498276 8.630454 37 H 6.517004 5.459057 7.590392 6.699655 7.673568 38 H 6.893161 5.304375 7.759147 6.382714 7.540161 39 H 8.694830 6.926214 9.576348 7.996860 9.269801 40 H 11.122583 10.212825 12.353139 11.537414 12.547655 41 H 11.112822 9.388609 12.037280 10.458553 11.743533 42 H 9.189132 8.637074 10.351257 9.863127 10.662415 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824027 8.501907 10.603469 9.386272 10.405855 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369730 3.318824 0.000000 34 H 9.909638 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970900 2.478217 4.894753 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454300 39 H 10.416283 4.278371 4.487962 4.651815 3.448695 40 H 13.900908 4.516142 6.118426 4.701626 6.456240 41 H 12.881487 5.765938 6.551650 6.204199 5.486980 42 H 11.963633 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154724 4.596223 5.166087 5.904498 44 H 11.431853 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834551 5.859175 6.894202 6.664324 46 H 4.584629 5.546047 4.577529 5.998542 3.685762 47 H 2.667699 8.937589 7.673764 8.976697 8.130990 48 H 2.667345 8.015180 6.766073 8.330121 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608893 2.381231 0.000000 40 H 4.977975 6.181913 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337569 4.233712 43 H 6.830313 5.665797 6.565457 8.234397 9.341076 44 H 7.102101 8.264603 3.738404 4.569296 6.585292 45 H 7.989392 6.769424 7.382065 9.192562 11.158772 46 H 5.410867 4.803450 4.448987 5.924431 9.460424 47 H 9.689965 8.521328 8.766937 10.624886 13.251717 48 H 7.718209 7.075935 6.508048 7.981002 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468516 4.156261 9.291876 0.000000 45 H 11.550450 9.158578 2.244482 10.208122 0.000000 46 H 8.378210 8.119762 4.776443 7.796035 4.282053 47 H 13.082084 11.137533 4.688974 11.499893 2.448325 48 H 10.401991 10.321784 6.323698 9.439435 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195781023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797617811 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003360 -0.000002111 2 9 0.000000389 -0.000003327 -0.000000906 3 9 0.000000099 0.000000000 -0.000000516 4 8 -0.000000248 0.000001368 0.000000631 5 7 -0.000000595 -0.000001659 0.000002975 6 7 0.000000296 0.000000130 -0.000001341 7 7 -0.000000701 -0.000000128 0.000003884 8 7 -0.000001019 -0.000002368 0.000005188 9 7 -0.000000376 0.000004811 0.000000352 10 6 0.000000016 -0.000000341 0.000000010 11 6 0.000000432 -0.000000550 -0.000001800 12 6 -0.000000200 -0.000001849 0.000001328 13 6 -0.000000031 -0.000000213 -0.000000206 14 6 0.000000629 0.000000984 -0.000003151 15 6 0.000000425 -0.000000986 -0.000001659 16 6 0.000000244 -0.000001754 -0.000000482 17 6 -0.000000035 0.000001404 0.000000266 18 6 0.000000356 -0.000000712 -0.000001448 19 6 0.000000395 -0.000001707 -0.000000588 20 6 -0.000000126 0.000001498 -0.000000000 21 6 -0.000000639 -0.000002831 0.000003713 22 6 0.000000529 -0.000002383 -0.000001610 23 6 0.000000026 -0.000000060 -0.000000498 24 6 0.000000310 0.000000498 -0.000000934 25 6 -0.000001055 -0.000000602 0.000005193 26 6 0.000000134 -0.000000186 -0.000001059 27 6 -0.000000065 0.000002318 -0.000000596 28 6 -0.000000005 0.000000868 -0.000000483 29 6 -0.000000298 0.000003429 -0.000000265 30 6 -0.000000061 0.000002769 -0.000000391 31 6 -0.000000246 0.000003954 0.000000083 32 1 0.000000667 -0.000001820 -0.000002384 33 1 -0.000000256 -0.000001622 0.000001656 34 1 0.000000038 -0.000003162 0.000000743 35 1 0.000000399 0.000002186 -0.000002566 36 1 0.000000618 0.000001340 -0.000003175 37 1 0.000000903 0.000000730 -0.000004423 38 1 -0.000000518 0.000001449 0.000001902 39 1 -0.000000276 0.000002606 0.000000477 40 1 0.000000392 -0.000002933 -0.000001017 41 1 -0.000000247 0.000002764 0.000000220 42 1 -0.000000362 -0.000004148 0.000003044 43 1 0.000000614 -0.000003387 -0.000001670 44 1 -0.000001376 0.000000454 0.000006178 45 1 0.000000414 -0.000001586 -0.000001383 46 1 -0.000000042 0.000002863 -0.000000530 47 1 0.000000171 0.000000380 -0.000000703 48 1 -0.000000335 0.000004871 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006178 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000038 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= 3.05D-11 DEPred=-2.45D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.10830212D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.650796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564549 2.599839 2 9 0 -3.557521 -0.954969 1.730056 3 9 0 -6.923280 -0.957161 -1.512508 4 8 0 -0.782783 0.322844 -1.210376 5 7 0 -2.190312 1.985950 0.815414 6 7 0 1.565143 -1.041406 0.233790 7 7 0 -1.982458 2.729216 -0.292467 8 7 0 -3.806094 3.454690 0.810838 9 7 0 8.666807 0.761338 -1.745554 10 6 0 -1.503948 -0.181638 -0.113382 11 6 0 -0.863043 -1.543064 0.272752 12 6 0 -1.380802 0.813993 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470788 -0.935639 15 6 0 0.493390 -1.361058 0.887091 16 6 0 -3.929600 -0.772995 0.443070 17 6 0 -3.407210 -0.213506 -1.795957 18 6 0 2.658291 -0.932639 1.062049 19 6 0 -5.260553 -0.968903 0.133981 20 6 0 -4.733964 -0.399595 -2.159410 21 6 0 -3.286110 2.421690 1.449402 22 6 0 2.398953 -1.179838 2.382894 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976479 3.597023 -0.247309 26 6 0 5.120962 -0.529025 1.253719 27 6 0 4.036780 -0.265069 -0.881359 28 6 0 6.332990 -0.185531 0.687573 29 6 0 5.244114 0.079047 -1.459193 30 6 0 6.400927 0.121000 -0.675745 31 6 0 7.650916 0.474430 -1.265731 32 1 0 -1.516423 -1.984726 1.025778 33 1 0 -0.338448 1.115718 1.144997 34 1 0 -1.705064 0.377082 1.998844 35 1 0 -0.101380 -2.047752 -1.676949 36 1 0 -1.756109 -2.607117 -1.386237 37 1 0 -0.393850 -3.444478 -0.632688 38 1 0 -1.026628 1.259004 -1.300811 39 1 0 -2.679436 0.074242 -2.539686 40 1 0 -5.971771 -1.258461 0.891819 41 1 0 -5.066952 -0.258611 -3.176643 42 1 0 -3.653573 1.968074 2.354598 43 1 0 3.073659 -1.158539 3.221167 44 1 0 -3.098464 4.356340 -1.001374 45 1 0 5.086123 -0.769484 2.306679 46 1 0 3.136953 -0.299109 -1.476898 47 1 0 7.227882 -0.155284 1.291831 48 1 0 5.297888 0.315971 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941242 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858664 7 N 5.852332 4.488278 6.284074 2.841198 1.350203 8 N 7.008610 4.511302 5.880409 4.799394 2.183568 9 N 9.328523 12.824188 15.686248 9.474885 11.222089 10 C 3.786704 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445130 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310585 5.664622 19 C 6.520854 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785899 3.399155 5.780877 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029224 5.791422 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625947 11.066703 5.110276 6.665811 25 C 6.972061 4.996820 6.157804 4.057099 2.083985 26 C 4.692450 8.701976 12.365236 6.453809 7.744155 27 C 4.963109 8.060327 11.000011 4.866424 6.835408 28 C 6.063483 9.975019 13.459734 7.382064 8.796497 29 C 6.277298 9.418561 12.211554 6.036956 8.005049 30 C 6.748449 10.301276 13.393920 7.206404 8.916894 31 C 8.171240 11.689610 14.646417 8.435242 10.171805 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236943 3.872011 7.397240 2.524652 2.072518 34 H 3.184643 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910480 2.510323 5.181338 36 H 4.820733 3.960550 5.425675 3.092404 5.111953 37 H 3.909484 4.667872 7.042321 3.831150 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938875 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648131 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586718 44 H 7.925303 5.990113 6.566868 4.655658 3.121571 45 H 4.421452 8.664841 12.603458 6.928702 7.922297 46 H 4.892315 7.451892 10.081794 3.977711 6.233453 47 H 6.760436 10.823884 14.448623 8.405974 9.670276 48 H 7.097882 9.900888 12.327877 6.218402 8.362587 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926613 13.013937 0.000000 10 C 3.206096 2.955353 4.401925 10.343958 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578129 2.420345 3.594049 10.431967 1.543457 13 C 4.636090 3.281087 4.147199 11.760160 1.526418 14 C 2.980687 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245448 12.876869 2.557954 17 C 5.434113 3.598612 4.517759 12.113413 2.540567 18 C 1.375797 6.064688 7.816651 6.845032 4.389746 19 C 6.826810 4.960226 4.705504 14.159723 3.846174 20 C 6.768905 4.565712 4.953669 13.457330 3.829719 21 C 6.083206 2.197313 1.321075 12.483459 3.520754 22 C 2.309340 6.452521 7.902710 7.752306 4.739244 23 C 7.345145 5.140579 5.021288 14.397196 4.310287 24 C 2.448479 6.838365 8.750756 5.378756 5.505764 25 C 6.509440 1.320305 1.352107 12.076919 4.057655 26 C 3.734520 7.966517 9.785625 4.820135 6.773409 27 C 2.820505 6.748612 8.843688 4.820529 5.594321 28 C 4.865265 8.865828 10.773459 3.501910 7.877762 29 C 4.201956 7.785114 9.922413 3.501764 6.885892 30 C 5.056011 8.788108 10.840051 2.586259 7.930631 31 C 6.448484 9.941489 12.019033 1.159561 9.250398 32 H 3.318607 4.916930 5.905594 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464434 2.150590 34 H 3.977660 3.295388 3.911183 11.033762 2.194109 35 H 2.727811 5.317393 7.084551 9.207433 2.809683 36 H 4.013309 5.451973 6.765728 10.959598 2.750762 37 H 3.219191 6.383880 7.831073 10.051014 3.485416 38 H 3.790008 2.022842 4.123776 9.716387 1.926985 39 H 5.191656 3.547486 4.891094 11.394736 2.708172 40 H 7.568698 5.763567 5.187534 15.010773 4.704404 41 H 7.498567 5.172976 5.592707 13.845738 4.699414 42 H 6.386689 3.221632 2.148601 13.040676 3.915747 43 H 3.348696 7.281798 8.626852 7.722536 5.747002 44 H 7.239511 2.096557 2.144254 12.324750 4.891243 45 H 4.094889 8.304294 9.957545 5.620082 7.044948 46 H 2.438861 6.064816 8.217703 5.637022 4.838485 47 H 5.828489 9.780629 11.619462 3.483735 8.844217 48 H 4.828515 7.984547 10.186977 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544064 6.993842 5.289804 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148080 6.641861 8.275828 6.581783 4.716048 27 C 5.193603 5.855064 7.017645 5.293042 4.109041 28 C 7.334703 7.787170 9.377773 7.640237 5.960083 29 C 6.551965 7.125575 8.283564 6.557373 5.490749 30 C 7.512258 8.002929 9.385563 7.633562 6.287921 31 C 8.883958 9.332430 10.683380 8.931429 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161134 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334656 6.773758 8.533712 6.910400 4.843385 46 H 4.539677 5.299318 6.185989 4.506483 3.701973 47 H 8.272094 8.666192 10.353237 8.623274 6.853546 48 H 7.011937 7.590005 8.540421 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182257 6.836480 4.138221 4.804108 22 C 6.631668 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715190 1.466500 9.231240 9.083487 25 C 4.525717 4.135694 7.347305 5.119575 4.766324 26 C 9.090069 9.062549 2.502876 10.450988 10.430042 27 C 8.091682 7.500143 2.474412 9.379056 8.864394 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407530 8.662818 3.750553 10.676349 10.014063 30 C 10.429323 9.877567 4.258804 11.740258 11.245359 31 C 11.772189 11.092184 5.685482 13.067074 12.447805 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630853 5.440120 5.704020 34 H 2.948163 4.200786 4.651003 4.234488 5.202744 35 H 4.557933 3.782477 4.044919 5.573189 4.940650 36 H 3.381484 2.936559 5.318356 4.156432 3.786630 37 H 4.560220 4.568667 4.300818 5.513714 5.517136 38 H 3.949353 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065723 4.017382 5.210507 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393262 4.648675 8.085248 5.858487 5.160894 45 H 9.206319 9.448674 2.733147 10.574218 10.794299 46 H 7.338053 6.552495 2.660212 8.576809 7.901092 47 H 11.206756 11.074431 4.640932 12.568357 12.452170 48 H 9.750083 8.750522 4.615134 10.960482 10.063515 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761450 8.800993 0.000000 24 C 7.896177 2.531850 9.738079 0.000000 25 C 2.087128 7.657130 5.202360 8.122383 0.000000 26 C 8.912006 3.017934 11.033317 1.399095 9.211183 27 C 8.140997 3.764921 9.692040 1.398718 8.031412 28 C 9.995252 4.397659 12.129705 2.417545 10.091973 29 C 9.311961 4.943821 10.918208 2.418290 9.023468 30 C 10.180772 5.202235 12.082000 2.792497 10.010097 31 C 11.436009 6.605466 13.346905 4.219195 11.123367 32 H 4.767362 4.221348 4.829375 5.677516 5.908336 33 H 3.238353 3.780917 6.088336 4.661797 3.880025 34 H 2.642349 4.406184 5.187506 5.937287 4.126707 35 H 6.316049 4.846366 5.701784 4.825974 6.494116 36 H 5.972491 5.788611 4.296802 6.344104 6.424781 37 H 6.863832 4.692769 5.909633 5.329512 7.510075 38 H 3.744431 5.590370 5.040451 5.599364 3.221508 39 H 4.668124 7.182934 3.363000 7.318873 4.213456 40 H 4.589900 8.502853 2.156405 9.959576 5.817654 41 H 5.635220 9.353975 2.137014 9.740756 5.274181 42 H 1.077115 6.822259 4.895846 8.238263 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504359 5.727427 8.732403 1.077059 45 H 9.000711 2.719390 11.276756 2.156605 9.518129 46 H 7.564503 4.027198 8.791911 2.139454 7.352943 47 H 10.826341 5.055560 13.115509 3.397028 10.980790 48 H 9.685599 5.882183 11.069378 3.398071 9.184701 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702820 5.015508 6.812531 6.246719 7.051507 34 H 6.926101 6.455750 8.163717 7.767749 8.539679 35 H 6.178042 4.575511 7.103517 5.757170 6.927186 36 H 7.653884 6.268785 8.694728 7.498262 8.630450 37 H 6.517020 5.459026 7.590402 6.699626 7.673558 38 H 6.893151 5.304418 7.759145 6.382758 7.540182 39 H 8.694830 6.926236 9.576351 7.996883 9.269815 40 H 11.122579 10.212839 12.353138 11.537429 12.547662 41 H 11.112823 9.388627 12.037283 10.458573 11.743545 42 H 9.189118 8.637122 10.351252 9.863177 10.662441 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824011 8.501972 10.603464 9.386344 10.405891 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369755 3.318824 0.000000 34 H 9.909657 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478216 4.894754 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482209 3.454302 39 H 10.416299 4.278374 4.487960 4.651813 3.448702 40 H 13.900918 4.516141 6.118427 4.701626 6.456240 41 H 12.881502 5.765941 6.551649 6.204197 5.486986 42 H 11.963662 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596216 5.166082 5.904499 44 H 11.431897 6.842610 4.767203 5.174684 7.102908 45 H 4.570295 6.834555 5.859135 6.894172 6.664342 46 H 4.584628 5.546044 4.577606 5.998595 3.685726 47 H 2.667700 8.937591 7.673745 8.976682 8.131001 48 H 2.667345 8.015178 6.766139 8.330168 5.952848 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977973 6.181908 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337561 4.233709 43 H 6.830315 5.665803 6.565451 8.234396 9.341073 44 H 7.102096 8.264601 3.738402 4.569283 6.585291 45 H 7.989410 6.769459 7.382037 9.192553 11.158761 46 H 5.410839 4.803396 4.449059 5.924465 9.460445 47 H 9.689976 8.521348 8.766924 10.624884 13.251711 48 H 7.718186 7.075891 6.508111 7.981035 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468502 4.156261 9.291869 0.000000 45 H 11.550444 9.158537 2.244474 10.208073 0.000000 46 H 8.378235 8.119835 4.776447 7.796136 4.282053 47 H 13.082083 11.137512 4.688969 11.499868 2.448324 48 H 10.402018 10.321855 6.323701 9.439541 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192291855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794128589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2264 2031. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000633 -0.000003198 -0.000001973 2 9 0.000000413 -0.000003358 -0.000000754 3 9 0.000000112 0.000000002 -0.000000537 4 8 -0.000000216 0.000001401 0.000000640 5 7 -0.000000389 -0.000001826 0.000002920 6 7 0.000000264 0.000000107 -0.000001362 7 7 -0.000000976 -0.000000210 0.000004053 8 7 -0.000000880 -0.000001989 0.000004932 9 7 -0.000000408 0.000004856 0.000000379 10 6 -0.000000001 -0.000000274 0.000000042 11 6 0.000000468 -0.000000642 -0.000001835 12 6 -0.000000149 -0.000001800 0.000001339 13 6 0.000000085 -0.000000218 -0.000000095 14 6 0.000000592 0.000001040 -0.000003045 15 6 0.000000478 -0.000001068 -0.000001814 16 6 0.000000235 -0.000001715 -0.000000631 17 6 -0.000000171 0.000001393 0.000000100 18 6 0.000000336 -0.000000577 -0.000001354 19 6 0.000000177 -0.000001713 -0.000000744 20 6 -0.000000091 0.000001499 0.000000030 21 6 -0.000000585 -0.000002936 0.000003603 22 6 0.000000548 -0.000002557 -0.000001704 23 6 0.000000138 -0.000000065 -0.000000335 24 6 0.000000061 0.000000492 -0.000001024 25 6 -0.000001181 -0.000000520 0.000005191 26 6 0.000000316 -0.000000195 -0.000001033 27 6 -0.000000009 0.000002361 -0.000000571 28 6 0.000000162 0.000000946 -0.000000850 29 6 -0.000000097 0.000003481 -0.000000173 30 6 -0.000000133 0.000002739 -0.000000196 31 6 -0.000000361 0.000003845 0.000000112 32 1 0.000000629 -0.000001806 -0.000002386 33 1 -0.000000259 -0.000001634 0.000001646 34 1 0.000000042 -0.000003163 0.000000811 35 1 0.000000428 0.000002206 -0.000002606 36 1 0.000000596 0.000001326 -0.000003196 37 1 0.000000920 0.000000717 -0.000004429 38 1 -0.000000498 0.000001405 0.000001899 39 1 -0.000000282 0.000002595 0.000000468 40 1 0.000000430 -0.000002921 -0.000001010 41 1 -0.000000233 0.000002753 0.000000248 42 1 -0.000000421 -0.000004254 0.000003141 43 1 0.000000609 -0.000003419 -0.000001663 44 1 -0.000001379 0.000000400 0.000006254 45 1 0.000000391 -0.000001631 -0.000001303 46 1 -0.000000084 0.000002884 -0.000000551 47 1 0.000000095 0.000000353 -0.000000733 48 1 -0.000000355 0.000004889 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006254 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 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= -5.23D-11 DEPred=-9.65D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.29556097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.339523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564560 2.599848 2 9 0 -3.557524 -0.954948 1.730063 3 9 0 -6.923279 -0.957161 -1.512505 4 8 0 -0.782778 0.322824 -1.210380 5 7 0 -2.190301 1.985953 0.815396 6 7 0 1.565139 -1.041410 0.233798 7 7 0 -1.982444 2.729208 -0.292491 8 7 0 -3.806072 3.454705 0.810812 9 7 0 8.666787 0.761381 -1.745555 10 6 0 -1.503946 -0.181646 -0.113382 11 6 0 -0.863046 -1.543071 0.272764 12 6 0 -1.380795 0.813994 1.059561 13 6 0 -2.968588 -0.394123 -0.487054 14 6 0 -0.774478 -2.470806 -0.935620 15 6 0 0.493388 -1.361065 0.887101 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407206 -0.213525 -1.795958 18 6 0 2.658289 -0.932646 1.062055 19 6 0 -5.260554 -0.968892 0.133986 20 6 0 -4.733961 -0.399613 -2.159411 21 6 0 -3.286094 2.421705 1.449383 22 6 0 2.398955 -1.179851 2.382900 23 6 0 -5.637167 -0.774501 -1.182764 24 6 0 3.955668 -0.572924 0.480652 25 6 0 -2.976459 3.597023 -0.247337 26 6 0 5.120970 -0.529087 1.253707 27 6 0 4.036758 -0.264999 -0.881339 28 6 0 6.332994 -0.185583 0.687559 29 6 0 5.244088 0.079128 -1.459175 30 6 0 6.400914 0.121020 -0.675743 31 6 0 7.650898 0.474462 -1.265731 32 1 0 -1.516429 -1.984724 1.025793 33 1 0 -0.338441 1.115715 1.144986 34 1 0 -1.705060 0.377093 1.998840 35 1 0 -0.101386 -2.047777 -1.676933 36 1 0 -1.756116 -2.607136 -1.386216 37 1 0 -0.393858 -3.444494 -0.632660 38 1 0 -1.026621 1.258985 -1.300823 39 1 0 -2.679431 0.074211 -2.539690 40 1 0 -5.971774 -1.258438 0.891827 41 1 0 -5.066947 -0.258639 -3.176646 42 1 0 -3.653559 1.968099 2.354583 43 1 0 3.073662 -1.158550 3.221172 44 1 0 -3.098439 4.356335 -1.001408 45 1 0 5.086144 -0.769607 2.306654 46 1 0 3.136919 -0.298992 -1.476866 47 1 0 7.227897 -0.155384 1.291804 48 1 0 5.297849 0.316108 -2.511849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518757 4.240061 6.279761 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858653 7 N 5.852345 4.488274 6.284075 2.841197 1.350203 8 N 7.008624 4.511301 5.880421 4.799396 2.183568 9 N 9.328522 12.824175 15.686231 9.474863 11.222050 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290670 16 C 5.210129 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251644 9.921461 4.310581 5.664616 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583733 21 C 5.785912 3.399153 5.780885 4.212627 1.338873 22 C 1.710330 5.996366 10.105830 5.029227 5.791429 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066697 5.110266 6.665795 25 C 6.972075 4.996818 6.157811 4.057100 2.083985 26 C 4.692452 8.701984 12.365238 6.453814 7.744173 27 C 4.963107 8.060308 10.999994 4.866388 6.835346 28 C 6.063484 9.975023 13.459732 7.382064 8.796503 29 C 6.277297 9.418541 12.211534 6.036920 8.004985 30 C 6.748448 10.301267 13.393908 7.206386 8.916863 31 C 8.171240 11.689599 14.646402 8.435221 10.171770 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184656 2.297432 6.429587 3.339557 2.055341 35 H 4.386741 4.974614 6.910478 2.510322 5.181336 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909474 4.667878 7.042321 3.831149 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938881 2.573587 2.603256 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749569 5.408297 42 H 5.648144 2.990560 5.848298 4.863874 2.123803 43 H 2.442527 6.799815 11.062869 6.058486 6.586726 44 H 7.925316 5.990110 6.566876 4.655660 3.121571 45 H 4.421453 8.664860 12.603467 6.928722 7.922349 46 H 4.892312 7.451861 10.081768 3.977650 6.233355 47 H 6.760438 10.823894 14.448626 8.405982 9.670302 48 H 7.097880 9.900860 12.327849 6.218351 8.362495 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926567 13.013885 0.000000 10 C 3.206089 2.955353 4.401928 10.343940 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431939 1.543457 13 C 4.636085 3.281087 4.147205 11.760143 1.526418 14 C 2.980690 5.377076 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505271 4.074044 4.245452 12.876854 2.557954 17 C 5.434107 3.598616 4.517771 12.113393 2.540567 18 C 1.375796 6.064682 7.816644 6.845031 4.389744 19 C 6.826808 4.960225 4.705510 14.159709 3.846174 20 C 6.768900 4.565715 4.953683 13.457311 3.829718 21 C 6.083196 2.197313 1.321075 12.483415 3.520756 22 C 2.309340 6.452528 7.902716 7.752306 4.739247 23 C 7.345141 5.140580 5.021299 14.397179 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076866 4.057656 26 C 3.734518 7.966537 9.785644 4.820135 6.773415 27 C 2.820505 6.748541 8.843616 4.820528 5.594292 28 C 4.865263 8.865834 10.773465 3.501910 7.877763 29 C 4.201956 7.785040 9.922336 3.501764 6.885864 30 C 5.056010 8.788073 10.840012 2.586259 7.930616 31 C 6.448483 9.941447 12.018987 1.159561 9.250382 32 H 3.318607 4.916930 5.905597 10.905015 2.132831 33 H 3.017792 2.715225 4.196071 9.464402 2.150590 34 H 3.977652 3.295389 3.911184 11.033738 2.194109 35 H 2.727815 5.317391 7.084552 9.207439 2.809682 36 H 4.013312 5.451975 6.765735 10.959604 2.750763 37 H 3.219197 6.383880 7.831077 10.051030 3.485416 38 H 3.789999 2.022842 4.123777 9.716355 1.926985 39 H 5.191649 3.547492 4.891107 11.394714 2.708173 40 H 7.568696 5.763565 5.187538 15.010760 4.704404 41 H 7.498561 5.172981 5.592723 13.845718 4.699414 42 H 6.386679 3.221632 2.148601 13.040637 3.915748 43 H 3.348696 7.281806 8.626859 7.722536 5.747006 44 H 7.239499 2.096557 2.144253 12.324691 4.891244 45 H 4.094885 8.304348 9.957603 5.620082 7.044967 46 H 2.438862 6.064703 8.217593 5.637022 4.838439 47 H 5.828486 9.780657 11.619491 3.483735 8.844225 48 H 4.828515 7.984439 10.186866 3.483564 7.229441 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544052 6.993835 5.289807 3.574038 25 C 5.581897 3.464011 3.998346 6.491610 6.157063 26 C 6.148078 6.641875 8.275832 6.581772 4.716047 27 C 5.193602 5.855015 7.017620 5.293063 4.109040 28 C 7.334700 7.787175 9.377773 7.640230 5.960082 29 C 6.551964 7.125527 8.283539 6.557393 5.490748 30 C 7.512256 8.002906 9.385550 7.633567 6.287919 31 C 8.883955 9.332404 10.683364 8.931436 7.696350 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011159 45 H 6.334652 6.773798 8.533727 6.910376 4.843383 46 H 4.539676 5.299240 6.185951 4.506523 3.701972 47 H 8.272091 8.666212 10.353243 8.623259 6.853544 48 H 7.011936 7.589937 8.540386 6.864731 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836474 4.138225 4.804118 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715182 1.466500 9.231236 9.083480 25 C 4.525718 4.135703 7.347298 5.119578 4.766334 26 C 9.090074 9.062551 2.502876 10.450993 10.430043 27 C 8.091662 7.500118 2.474412 9.379038 8.864372 28 C 10.282299 10.051873 3.768529 11.633159 11.429284 29 C 9.407509 8.662792 3.750553 10.676330 10.014039 30 C 10.429312 9.877552 4.258803 11.740248 11.245344 31 C 11.772175 11.092166 5.685481 13.067061 12.447788 32 H 2.762476 3.830727 4.305398 3.980667 4.796938 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557933 3.782472 4.044920 5.573189 4.940646 36 H 3.381486 2.936557 5.318356 4.156435 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353149 4.695441 7.065717 4.017387 5.210515 43 H 7.544016 8.250231 2.210283 8.889648 9.512393 44 H 5.393263 4.648684 8.085241 5.858490 5.160905 45 H 9.206335 9.448685 2.733146 10.574231 10.794308 46 H 7.338021 6.552458 2.660211 8.576781 7.901060 47 H 11.206763 11.074434 4.640932 12.568364 12.452172 48 H 9.750053 8.750485 4.615133 10.960454 10.063482 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761457 8.800996 0.000000 24 C 7.896160 2.531850 9.738073 0.000000 25 C 2.087128 7.657136 5.202366 8.122364 0.000000 26 C 8.912025 3.017936 11.033319 1.399095 9.211203 27 C 8.140933 3.764919 9.692021 1.398718 8.031337 28 C 9.995258 4.397661 12.129703 2.417545 10.091979 29 C 9.311894 4.943819 10.918187 2.418290 9.023387 30 C 10.180739 5.202235 12.081988 2.792497 10.010057 31 C 11.435969 6.605465 13.346891 4.219194 11.123319 32 H 4.767364 4.221349 4.829374 5.677517 5.908337 33 H 3.238352 3.780924 6.088336 4.661781 3.880025 34 H 2.642350 4.406190 5.187508 5.937277 4.126708 35 H 6.316050 4.846364 5.701781 4.825976 6.494117 36 H 5.972495 5.788609 4.296802 6.344106 6.424786 37 H 6.863834 4.692762 5.909634 5.329517 7.510077 38 H 3.744432 5.590376 5.040450 5.599351 3.221509 39 H 4.668133 7.182935 3.363000 7.318864 4.213467 40 H 4.589902 8.502857 2.156405 9.959573 5.817655 41 H 5.635230 9.353976 2.137014 9.740748 5.274193 42 H 1.077115 6.822265 4.895853 8.238248 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727434 8.732383 1.077059 45 H 9.000764 2.719393 11.276767 2.156605 9.518187 46 H 7.564405 4.027195 8.791883 2.139454 7.352827 47 H 10.826367 5.055562 13.115513 3.397028 10.980819 48 H 9.685503 5.882180 11.069348 3.398071 9.184584 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060071 7.492605 8.367419 33 H 5.702838 5.015449 6.812537 6.246662 7.051481 34 H 6.926114 6.455709 8.163723 7.767709 8.539659 35 H 6.178031 4.575533 7.103509 5.757190 6.927191 36 H 7.653874 6.268803 8.694720 7.498279 8.630455 37 H 6.517001 5.459064 7.590390 6.699662 7.673570 38 H 6.893163 5.304365 7.759148 6.382705 7.540157 39 H 8.694830 6.926209 9.576347 7.996854 9.269798 40 H 11.122584 10.212823 12.353140 11.537411 12.547653 41 H 11.112822 9.388605 12.037279 10.458548 11.743530 42 H 9.189135 8.637064 10.351258 9.863117 10.662411 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824031 8.501893 10.603470 9.386256 10.405848 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369725 3.318823 0.000000 34 H 9.909634 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821677 1.768294 38 H 8.712982 4.021778 2.544818 3.482210 3.454300 39 H 10.416279 4.278371 4.487962 4.651815 3.448695 40 H 13.900907 4.516142 6.118426 4.701626 6.456240 41 H 12.881484 5.765938 6.551650 6.204199 5.486980 42 H 11.963627 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596224 5.166089 5.904497 44 H 11.431844 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834550 5.859183 6.894209 6.664319 46 H 4.584629 5.546047 4.577513 5.998531 3.685769 47 H 2.667699 8.937588 7.673768 8.976701 8.130987 48 H 2.667345 8.015181 6.766060 8.330111 5.952879 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608892 2.381231 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337569 4.233712 43 H 6.830313 5.665797 6.565457 8.234397 9.341078 44 H 7.102101 8.264603 3.738404 4.569296 6.585291 45 H 7.989388 6.769417 7.382070 9.192563 11.158774 46 H 5.410872 4.803462 4.448972 5.924424 9.460419 47 H 9.689962 8.521324 8.766939 10.624886 13.251718 48 H 7.718214 7.075945 6.508035 7.980995 11.877230 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468516 4.156261 9.291877 0.000000 45 H 11.550451 9.158588 2.244483 10.208132 0.000000 46 H 8.378204 8.119747 4.776442 7.796014 4.282053 47 H 13.082083 11.137538 4.688974 11.499898 2.448325 48 H 10.401985 10.321769 6.323698 9.439413 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197083856 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798920634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000639 -0.000003340 -0.000002055 2 9 0.000000377 -0.000003322 -0.000000963 3 9 0.000000125 0.000000003 -0.000000515 4 8 -0.000000232 0.000001342 0.000000611 5 7 -0.000000811 -0.000001645 0.000003219 6 7 0.000000264 0.000000140 -0.000001365 7 7 -0.000000589 -0.000000137 0.000003664 8 7 -0.000000954 -0.000002599 0.000005291 9 7 -0.000000275 0.000004840 0.000000307 10 6 0.000000044 -0.000000332 -0.000000021 11 6 0.000000426 -0.000000596 -0.000001810 12 6 -0.000000154 -0.000001897 0.000001323 13 6 -0.000000030 -0.000000211 -0.000000136 14 6 0.000000619 0.000000983 -0.000003141 15 6 0.000000496 -0.000000975 -0.000001707 16 6 0.000000231 -0.000001775 -0.000000387 17 6 -0.000000064 0.000001413 0.000000195 18 6 0.000000290 -0.000000726 -0.000001463 19 6 0.000000414 -0.000001703 -0.000000609 20 6 -0.000000125 0.000001505 -0.000000011 21 6 -0.000000702 -0.000002731 0.000003685 22 6 0.000000523 -0.000002403 -0.000001542 23 6 0.000000004 -0.000000071 -0.000000466 24 6 0.000000354 0.000000517 -0.000000940 25 6 -0.000001095 -0.000000461 0.000005227 26 6 0.000000179 -0.000000173 -0.000001022 27 6 -0.000000001 0.000002325 -0.000000638 28 6 0.000000008 0.000000928 -0.000000667 29 6 -0.000000112 0.000003425 -0.000000175 30 6 0.000000065 0.000002816 -0.000000501 31 6 -0.000000682 0.000003823 0.000000288 32 1 0.000000653 -0.000001812 -0.000002384 33 1 -0.000000228 -0.000001614 0.000001652 34 1 0.000000030 -0.000003161 0.000000758 35 1 0.000000405 0.000002192 -0.000002571 36 1 0.000000612 0.000001337 -0.000003178 37 1 0.000000902 0.000000738 -0.000004422 38 1 -0.000000532 0.000001464 0.000001911 39 1 -0.000000266 0.000002617 0.000000465 40 1 0.000000398 -0.000002934 -0.000001023 41 1 -0.000000243 0.000002767 0.000000225 42 1 -0.000000314 -0.000004122 0.000002946 43 1 0.000000593 -0.000003391 -0.000001685 44 1 -0.000001365 0.000000453 0.000006162 45 1 0.000000406 -0.000001559 -0.000001387 46 1 -0.000000070 0.000002835 -0.000000544 47 1 0.000000141 0.000000398 -0.000000692 48 1 -0.000000353 0.000004829 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000070 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 4.41D-11 DEPred=-1.34D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-9.51608789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30758 0.69242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 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0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 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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 0.000026 0.000004 NO Predicted change in Energy=-3.402998D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599841 2 9 0 -3.557522 -0.954962 1.730059 3 9 0 -6.923280 -0.957160 -1.512506 4 8 0 -0.782781 0.322837 -1.210378 5 7 0 -2.190308 1.985951 0.815408 6 7 0 1.565141 -1.041408 0.233792 7 7 0 -1.982453 2.729213 -0.292475 8 7 0 -3.806085 3.454696 0.810830 9 7 0 8.666800 0.761354 -1.745554 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863044 -1.543067 0.272756 12 6 0 -1.380799 0.813993 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470794 -0.935633 15 6 0 0.493389 -1.361061 0.887094 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407209 -0.213512 -1.795957 18 6 0 2.658290 -0.932642 1.062051 19 6 0 -5.260554 -0.968899 0.133983 20 6 0 -4.733964 -0.399601 -2.159410 21 6 0 -3.286103 2.421695 1.449396 22 6 0 2.398954 -1.179843 2.382896 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976471 3.597023 -0.247318 26 6 0 5.120964 -0.529044 1.253716 27 6 0 4.036773 -0.265047 -0.881353 28 6 0 6.332991 -0.185546 0.687569 29 6 0 5.244106 0.079073 -1.459187 30 6 0 6.400923 0.121007 -0.675744 31 6 0 7.650910 0.474442 -1.265730 32 1 0 -1.516425 -1.984726 1.025783 33 1 0 -0.338445 1.115716 1.144993 34 1 0 -1.705063 0.377085 1.998842 35 1 0 -0.101383 -2.047761 -1.676944 36 1 0 -1.756112 -2.607124 -1.386230 37 1 0 -0.393853 -3.444484 -0.632679 38 1 0 -1.026626 1.258997 -1.300815 39 1 0 -2.679435 0.074231 -2.539687 40 1 0 -5.971772 -1.258453 0.891822 41 1 0 -5.066951 -0.258620 -3.176644 42 1 0 -3.653567 1.968083 2.354594 43 1 0 3.073660 -1.158544 3.221168 44 1 0 -3.098455 4.356339 -1.001385 45 1 0 5.086129 -0.769522 2.306671 46 1 0 3.136942 -0.299073 -1.476888 47 1 0 7.227886 -0.155313 1.291823 48 1 0 5.297876 0.316014 -2.511869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941246 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858660 7 N 5.852336 4.488277 6.284074 2.841198 1.350203 8 N 7.008615 4.511303 5.880414 4.799395 2.183568 9 N 9.328522 12.824183 15.686242 9.474877 11.222075 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361732 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310583 5.664620 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785903 3.399155 5.780881 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029225 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665805 25 C 6.972066 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701978 12.365236 6.453810 7.744159 27 C 4.963108 8.060321 11.000006 4.866412 6.835388 28 C 6.063483 9.975020 13.459733 7.382064 8.796497 29 C 6.277298 9.418554 12.211547 6.036944 8.005028 30 C 6.748448 10.301273 13.393916 7.206398 8.916883 31 C 8.171240 11.689606 14.646412 8.435235 10.171792 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236947 3.872010 7.397240 2.524651 2.072518 34 H 3.184647 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910480 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909480 4.667874 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648135 2.990562 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925308 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664847 12.603461 6.928708 7.922312 46 H 4.892314 7.451882 10.081786 3.977692 6.233422 47 H 6.760436 10.823886 14.448624 8.405976 9.670283 48 H 7.097881 9.900879 12.327869 6.218385 8.362557 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926596 13.013918 0.000000 10 C 3.206093 2.955353 4.401926 10.343951 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431957 1.543457 13 C 4.636088 3.281087 4.147202 11.760154 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245450 12.876863 2.557954 17 C 5.434111 3.598614 4.517764 12.113406 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389745 19 C 6.826810 4.960226 4.705507 14.159718 3.846174 20 C 6.768904 4.565713 4.953675 13.457324 3.829719 21 C 6.083202 2.197313 1.321075 12.483443 3.520755 22 C 2.309340 6.452523 7.902712 7.752305 4.739245 23 C 7.345144 5.140579 5.021292 14.397190 4.310287 24 C 2.448479 6.838358 8.750748 5.378755 5.505761 25 C 6.509436 1.320305 1.352107 12.076899 4.057656 26 C 3.734519 7.966522 9.785629 4.820135 6.773411 27 C 2.820505 6.748589 8.843664 4.820528 5.594311 28 C 4.865264 8.865828 10.773459 3.501910 7.877762 29 C 4.201956 7.785089 9.922387 3.501764 6.885883 30 C 5.056011 8.788096 10.840037 2.586259 7.930626 31 C 6.448484 9.941474 12.019016 1.159561 9.250392 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017800 2.715225 4.196072 9.464422 2.150590 34 H 3.977657 3.295389 3.911184 11.033753 2.194109 35 H 2.727813 5.317392 7.084552 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219193 6.383880 7.831075 10.051020 3.485416 38 H 3.790005 2.022842 4.123776 9.716375 1.926985 39 H 5.191653 3.547488 4.891099 11.394728 2.708173 40 H 7.568697 5.763567 5.187536 15.010768 4.704404 41 H 7.498565 5.172978 5.592713 13.845732 4.699414 42 H 6.386685 3.221632 2.148601 13.040661 3.915748 43 H 3.348696 7.281801 8.626854 7.722536 5.747003 44 H 7.239507 2.096557 2.144254 12.324728 4.891243 45 H 4.094888 8.304310 9.957561 5.620081 7.044953 46 H 2.438862 6.064780 8.217668 5.637022 4.838470 47 H 5.828488 9.780636 11.619469 3.483735 8.844219 48 H 4.828515 7.984512 10.186941 3.483564 7.229468 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641865 8.275829 6.581780 4.716048 27 C 5.193603 5.855048 7.017637 5.293049 4.109041 28 C 7.334702 7.787170 9.377773 7.640235 5.960083 29 C 6.551965 7.125559 8.283556 6.557380 5.490749 30 C 7.512258 8.002920 9.385559 7.633564 6.287920 31 C 8.883957 9.332420 10.683374 8.931432 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716965 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773769 8.533716 6.910393 4.843385 46 H 4.539677 5.299293 6.185977 4.506496 3.701973 47 H 8.272093 8.666197 10.353238 8.623270 6.853545 48 H 7.011937 7.589983 8.540410 6.864711 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836477 4.138224 4.804112 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090070 9.062549 2.502876 10.450989 10.430042 27 C 8.091676 7.500135 2.474412 9.379051 8.864387 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407523 8.662810 3.750553 10.676343 10.014056 30 C 10.429319 9.877562 4.258804 11.740255 11.245354 31 C 11.772184 11.092178 5.685481 13.067070 12.447799 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782475 4.044920 5.573189 4.940649 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065720 4.017385 5.210510 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393263 4.648678 8.085245 5.858489 5.160899 45 H 9.206324 9.448677 2.733147 10.574222 10.794302 46 H 7.338043 6.552484 2.660212 8.576800 7.901082 47 H 11.206758 11.074432 4.640932 12.568359 12.452170 48 H 9.750073 8.750510 4.615134 10.960473 10.063505 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896170 2.531850 9.738077 0.000000 25 C 2.087128 7.657132 5.202362 8.122376 0.000000 26 C 8.912010 3.017934 11.033317 1.399095 9.211188 27 C 8.140976 3.764920 9.692034 1.398718 8.031387 28 C 9.995252 4.397659 12.129704 2.417545 10.091973 29 C 9.311939 4.943820 10.918201 2.418290 9.023441 30 C 10.180760 5.202235 12.081996 2.792497 10.010083 31 C 11.435994 6.605465 13.346900 4.219194 11.123349 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661791 3.880025 34 H 2.642350 4.406186 5.187507 5.937283 4.126708 35 H 6.316050 4.846366 5.701783 4.825975 6.494117 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692767 5.909633 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599359 3.221509 39 H 4.668128 7.182935 3.363000 7.318870 4.213461 40 H 4.589901 8.502854 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822261 4.895849 8.238257 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440966 44 H 3.128000 8.504361 5.727431 8.732396 1.077059 45 H 9.000726 2.719391 11.276759 2.156605 9.518146 46 H 7.564472 4.027197 8.791902 2.139454 7.352906 47 H 10.826347 5.055560 13.115510 3.397028 10.980797 48 H 9.685567 5.882182 11.069369 3.398071 9.184663 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367420 33 H 5.702824 5.015488 6.812531 6.246700 7.051497 34 H 6.926104 6.455737 8.163718 7.767736 8.539672 35 H 6.178039 4.575518 7.103515 5.757177 6.927188 36 H 7.653881 6.268791 8.694726 7.498268 8.630452 37 H 6.517015 5.459039 7.590399 6.699638 7.673562 38 H 6.893154 5.304401 7.759145 6.382741 7.540173 39 H 8.694830 6.926228 9.576350 7.996874 9.269809 40 H 11.122580 10.212834 12.353138 11.537423 12.547659 41 H 11.112822 9.388620 12.037282 10.458565 11.743541 42 H 9.189122 8.637103 10.351252 9.863157 10.662429 43 H 2.908366 4.307737 4.241355 5.305493 5.281464 44 H 9.824015 8.501946 10.603464 9.386315 10.405876 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369744 3.318823 0.000000 34 H 9.909648 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970894 2.478217 4.894754 4.821677 1.768294 38 H 8.713001 4.021778 2.544818 3.482210 3.454301 39 H 10.416293 4.278373 4.487961 4.651814 3.448700 40 H 13.900914 4.516141 6.118426 4.701626 6.456240 41 H 12.881496 5.765940 6.551649 6.204198 5.486984 42 H 11.963649 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596219 5.166084 5.904498 44 H 11.431878 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834553 5.859149 6.894182 6.664335 46 H 4.584628 5.546045 4.577577 5.998575 3.685740 47 H 2.667699 8.937590 7.673751 8.976687 8.130997 48 H 2.667345 8.015179 6.766113 8.330150 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337564 4.233711 43 H 6.830314 5.665801 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989403 6.769447 7.382047 9.192556 11.158765 46 H 5.410850 4.803417 4.449032 5.924452 9.460437 47 H 9.689972 8.521342 8.766928 10.624885 13.251713 48 H 7.718195 7.075908 6.508087 7.981022 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550446 9.158551 2.244477 10.208089 0.000000 46 H 8.378226 8.119807 4.776445 7.796097 4.282053 47 H 13.082083 11.137518 4.688970 11.499875 2.448325 48 H 10.402008 10.321827 6.323700 9.439499 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193859738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795696496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3340 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1296 812. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000684 -0.000003250 -0.000002036 2 9 0.000000418 -0.000003350 -0.000000765 3 9 0.000000117 0.000000003 -0.000000523 4 8 -0.000000250 0.000001390 0.000000634 5 7 -0.000000390 -0.000001716 0.000002803 6 7 0.000000319 0.000000160 -0.000001433 7 7 -0.000000943 -0.000000237 0.000004057 8 7 -0.000001020 -0.000002053 0.000004958 9 7 -0.000000409 0.000004836 0.000000376 10 6 0.000000011 -0.000000272 0.000000036 11 6 0.000000446 -0.000000612 -0.000001858 12 6 -0.000000206 -0.000001768 0.000001343 13 6 0.000000076 -0.000000217 -0.000000160 14 6 0.000000601 0.000001014 -0.000003095 15 6 0.000000390 -0.000001069 -0.000001690 16 6 0.000000227 -0.000001726 -0.000000606 17 6 -0.000000140 0.000001393 0.000000159 18 6 0.000000354 -0.000000677 -0.000001273 19 6 0.000000223 -0.000001711 -0.000000707 20 6 -0.000000105 0.000001493 0.000000044 21 6 -0.000000557 -0.000002948 0.000003685 22 6 0.000000521 -0.000002477 -0.000001670 23 6 0.000000119 -0.000000057 -0.000000408 24 6 0.000000113 0.000000488 -0.000000984 25 6 -0.000001035 -0.000000597 0.000005238 26 6 0.000000313 -0.000000193 -0.000001011 27 6 -0.000000033 0.000002356 -0.000000622 28 6 0.000000116 0.000000924 -0.000000754 29 6 -0.000000134 0.000003480 -0.000000213 30 6 -0.000000111 0.000002747 -0.000000235 31 6 -0.000000307 0.000003889 0.000000088 32 1 0.000000640 -0.000001818 -0.000002376 33 1 -0.000000262 -0.000001639 0.000001651 34 1 0.000000043 -0.000003167 0.000000795 35 1 0.000000417 0.000002200 -0.000002591 36 1 0.000000603 0.000001333 -0.000003187 37 1 0.000000916 0.000000716 -0.000004422 38 1 -0.000000502 0.000001422 0.000001895 39 1 -0.000000280 0.000002596 0.000000474 40 1 0.000000418 -0.000002924 -0.000001009 41 1 -0.000000232 0.000002755 0.000000244 42 1 -0.000000423 -0.000004232 0.000003151 43 1 0.000000584 -0.000003409 -0.000001700 44 1 -0.000001387 0.000000428 0.000006219 45 1 0.000000394 -0.000001630 -0.000001335 46 1 -0.000000090 0.000002886 -0.000000547 47 1 0.000000108 0.000000345 -0.000000726 48 1 -0.000000358 0.000004893 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000030 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= 4.55D-12 DEPred=-3.40D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.75458156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68663 0.31337 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 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-0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.857761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599844 2 9 0 -3.557523 -0.954959 1.730060 3 9 0 -6.923279 -0.957161 -1.512507 4 8 0 -0.782780 0.322834 -1.210378 5 7 0 -2.190307 1.985951 0.815405 6 7 0 1.565141 -1.041408 0.233794 7 7 0 -1.982452 2.729212 -0.292479 8 7 0 -3.806084 3.454697 0.810824 9 7 0 8.666797 0.761359 -1.745555 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272759 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774474 -2.470797 -0.935629 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407208 -0.213515 -1.795958 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260553 -0.968898 0.133983 20 6 0 -4.733962 -0.399604 -2.159411 21 6 0 -3.286103 2.421697 1.449392 22 6 0 2.398954 -1.179843 2.382897 23 6 0 -5.637167 -0.774500 -1.182766 24 6 0 3.955670 -0.572923 0.480649 25 6 0 -2.976469 3.597023 -0.247323 26 6 0 5.120966 -0.529057 1.253713 27 6 0 4.036769 -0.265033 -0.881349 28 6 0 6.332992 -0.185559 0.687565 29 6 0 5.244101 0.079089 -1.459184 30 6 0 6.400921 0.121010 -0.675745 31 6 0 7.650907 0.474446 -1.265731 32 1 0 -1.516426 -1.984725 1.025786 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705063 0.377088 1.998842 35 1 0 -0.101383 -2.047765 -1.676940 36 1 0 -1.756112 -2.607126 -1.386226 37 1 0 -0.393854 -3.444486 -0.632673 38 1 0 -1.026625 1.258995 -1.300816 39 1 0 -2.679433 0.074227 -2.539688 40 1 0 -5.971772 -1.258450 0.891822 41 1 0 -5.066949 -0.258625 -3.176645 42 1 0 -3.653567 1.968086 2.354590 43 1 0 3.073660 -1.158544 3.221170 44 1 0 -3.098452 4.356337 -1.001392 45 1 0 5.086134 -0.769548 2.306666 46 1 0 3.136935 -0.299048 -1.476881 47 1 0 7.227891 -0.155337 1.291816 48 1 0 5.297868 0.316042 -2.511863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941248 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858659 7 N 5.852339 4.488276 6.284074 2.841198 1.350203 8 N 7.008618 4.511302 5.880414 4.799395 2.183568 9 N 9.328522 12.824181 15.686239 9.474873 11.222070 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883900 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664620 19 C 6.520858 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785906 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066700 5.110271 6.665804 25 C 6.972068 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701981 12.365237 6.453812 7.744166 27 C 4.963108 8.060317 11.000002 4.866405 6.835377 28 C 6.063483 9.975022 13.459733 7.382064 8.796501 29 C 6.277298 9.418551 12.211543 6.036937 8.005017 30 C 6.748448 10.301272 13.393914 7.206395 8.916879 31 C 8.171240 11.689604 14.646409 8.435231 10.171788 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072518 34 H 3.184650 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425674 3.092405 5.111953 37 H 3.909479 4.667874 7.042321 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408295 42 H 5.648138 2.990561 5.848293 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586722 44 H 7.925310 5.990111 6.566872 4.655659 3.121571 45 H 4.421453 8.664852 12.603463 6.928713 7.922325 46 H 4.892313 7.451876 10.081780 3.977679 6.233403 47 H 6.760437 10.823890 14.448625 8.405979 9.670291 48 H 7.097881 9.900873 12.327862 6.218376 8.362540 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926590 13.013912 0.000000 10 C 3.206093 2.955353 4.401926 10.343949 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578125 2.420345 3.594050 10.431953 1.543457 13 C 4.636087 3.281087 4.147202 11.760151 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876861 2.557954 17 C 5.434110 3.598614 4.517764 12.113402 2.540567 18 C 1.375796 6.064686 7.816649 6.845031 4.389745 19 C 6.826809 4.960226 4.705506 14.159715 3.846174 20 C 6.768903 4.565713 4.953674 13.457320 3.829718 21 C 6.083201 2.197313 1.321075 12.483438 3.520754 22 C 2.309340 6.452524 7.902714 7.752305 4.739246 23 C 7.345143 5.140579 5.021292 14.397187 4.310287 24 C 2.448478 6.838357 8.750747 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076893 4.057656 26 C 3.734519 7.966528 9.785636 4.820134 6.773413 27 C 2.820505 6.748576 8.843652 4.820528 5.594306 28 C 4.865264 8.865832 10.773464 3.501909 7.877763 29 C 4.201956 7.785076 9.922375 3.501764 6.885878 30 C 5.056011 8.788091 10.840033 2.586259 7.930623 31 C 6.448483 9.941468 12.019011 1.159561 9.250390 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017799 2.715225 4.196072 9.464418 2.150590 34 H 3.977657 3.295388 3.911184 11.033750 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051021 3.485416 38 H 3.790004 2.022842 4.123776 9.716370 1.926985 39 H 5.191652 3.547489 4.891099 11.394724 2.708173 40 H 7.568697 5.763566 5.187535 15.010766 4.704404 41 H 7.498564 5.172978 5.592713 13.845727 4.699414 42 H 6.386684 3.221632 2.148601 13.040657 3.915747 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239505 2.096557 2.144254 12.324720 4.891243 45 H 4.094887 8.304323 9.957577 5.620081 7.044958 46 H 2.438862 6.064758 8.217647 5.637022 4.838461 47 H 5.828488 9.780645 11.619479 3.483735 8.844222 48 H 4.828515 7.984492 10.186921 3.483564 7.229460 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193603 5.855039 7.017632 5.293052 4.109041 28 C 7.334701 7.787173 9.377773 7.640233 5.960083 29 C 6.551965 7.125551 8.283551 6.557383 5.490749 30 C 7.512257 8.002918 9.385556 7.633564 6.287920 31 C 8.883956 9.332417 10.683371 8.931432 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334654 6.773780 8.533720 6.910388 4.843384 46 H 4.539677 5.299278 6.185969 4.506503 3.701972 47 H 8.272092 8.666203 10.353240 8.623266 6.853545 48 H 7.011936 7.589970 8.540403 6.864716 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182260 6.836478 4.138223 4.804112 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083484 25 C 4.525717 4.135698 7.347302 5.119577 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091672 7.500130 2.474412 9.379047 8.864382 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407519 8.662804 3.750553 10.676339 10.014050 30 C 10.429317 9.877559 4.258803 11.740253 11.245351 31 C 11.772182 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393263 4.648679 8.085245 5.858488 5.160899 45 H 9.206328 9.448680 2.733147 10.574225 10.794304 46 H 7.338036 6.552476 2.660212 8.576794 7.901075 47 H 11.206760 11.074432 4.640932 12.568361 12.452171 48 H 9.750067 8.750503 4.615133 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202362 8.122374 0.000000 26 C 8.912017 3.017935 11.033318 1.399095 9.211195 27 C 8.140965 3.764920 9.692030 1.398718 8.031374 28 C 9.995257 4.397660 12.129704 2.417545 10.091978 29 C 9.311928 4.943820 10.918197 2.418290 9.023427 30 C 10.180756 5.202235 12.081994 2.792497 10.010078 31 C 11.435990 6.605465 13.346897 4.219194 11.123343 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661790 3.880025 34 H 2.642349 4.406187 5.187507 5.937283 4.126707 35 H 6.316049 4.846365 5.701782 4.825975 6.494116 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040450 5.599358 3.221509 39 H 4.668128 7.182935 3.363000 7.318869 4.213461 40 H 4.589900 8.502855 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740752 5.274187 42 H 1.077115 6.822263 4.895848 8.238257 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727430 8.732394 1.077059 45 H 9.000740 2.719392 11.276762 2.156605 9.518161 46 H 7.564453 4.027196 8.791896 2.139454 7.352884 47 H 10.826356 5.055561 13.115511 3.397027 10.980807 48 H 9.685550 5.882181 11.069362 3.398071 9.184641 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702830 5.015478 6.812535 6.246691 7.051495 34 H 6.926109 6.455730 8.163722 7.767729 8.539670 35 H 6.178036 4.575522 7.103512 5.757180 6.927188 36 H 7.653879 6.268794 8.694723 7.498270 8.630452 37 H 6.517010 5.459046 7.590395 6.699644 7.673564 38 H 6.893158 5.304391 7.759147 6.382731 7.540170 39 H 8.694830 6.926222 9.576349 7.996868 9.269806 40 H 11.122582 10.212831 12.353139 11.537419 12.547658 41 H 11.112822 9.388616 12.037281 10.458560 11.743537 42 H 9.189129 8.637093 10.351257 9.863147 10.662427 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824022 8.501932 10.603468 9.386299 10.405870 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369741 3.318823 0.000000 34 H 9.909646 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970895 2.478217 4.894754 4.821677 1.768294 38 H 8.712996 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278373 4.487961 4.651814 3.448699 40 H 13.900912 4.516142 6.118426 4.701626 6.456240 41 H 12.881492 5.765940 6.551649 6.204198 5.486983 42 H 11.963645 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596220 5.166086 5.904498 44 H 11.431871 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834553 5.859161 6.894192 6.664330 46 H 4.584628 5.546046 4.577559 5.998563 3.685748 47 H 2.667699 8.937589 7.673759 8.976693 8.130993 48 H 2.667345 8.015179 6.766099 8.330140 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337564 4.233710 43 H 6.830314 5.665800 6.565454 8.234396 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989398 6.769437 7.382055 9.192559 11.158768 46 H 5.410856 4.803430 4.449014 5.924444 9.460431 47 H 9.689969 8.521335 8.766932 10.624885 13.251715 48 H 7.718200 7.075918 6.508072 7.981014 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392853 7.468759 0.000000 44 H 5.468508 4.156261 9.291873 0.000000 45 H 11.550448 9.158565 2.244479 10.208105 0.000000 46 H 8.378219 8.119790 4.776444 7.796073 4.282053 47 H 13.082083 11.137528 4.688972 11.499885 2.448325 48 H 10.402000 10.321812 6.323699 9.439476 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194915151 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796751898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2880 1145. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000642 -0.000003251 -0.000002005 2 9 0.000000404 -0.000003346 -0.000000814 3 9 0.000000117 0.000000002 -0.000000525 4 8 -0.000000218 0.000001378 0.000000637 5 7 -0.000000500 -0.000001761 0.000002962 6 7 0.000000322 0.000000125 -0.000001374 7 7 -0.000000834 -0.000000156 0.000003989 8 7 -0.000000903 -0.000002134 0.000005069 9 7 -0.000000453 0.000004817 0.000000396 10 6 0.000000012 -0.000000294 0.000000020 11 6 0.000000438 -0.000000611 -0.000001845 12 6 -0.000000173 -0.000001813 0.000001339 13 6 0.000000041 -0.000000218 -0.000000126 14 6 0.000000607 0.000001012 -0.000003091 15 6 0.000000456 -0.000001044 -0.000001740 16 6 0.000000224 -0.000001738 -0.000000558 17 6 -0.000000132 0.000001401 0.000000144 18 6 0.000000336 -0.000000621 -0.000001363 19 6 0.000000264 -0.000001711 -0.000000691 20 6 -0.000000108 0.000001498 0.000000024 21 6 -0.000000618 -0.000002907 0.000003639 22 6 0.000000542 -0.000002497 -0.000001687 23 6 0.000000092 -0.000000063 -0.000000399 24 6 0.000000164 0.000000497 -0.000000980 25 6 -0.000001168 -0.000000569 0.000005158 26 6 0.000000196 -0.000000193 -0.000001038 27 6 -0.000000055 0.000002323 -0.000000551 28 6 0.000000071 0.000000894 -0.000000567 29 6 -0.000000290 0.000003441 -0.000000283 30 6 -0.000000183 0.000002730 -0.000000245 31 6 -0.000000049 0.000003967 -0.000000026 32 1 0.000000637 -0.000001811 -0.000002378 33 1 -0.000000249 -0.000001630 0.000001649 34 1 0.000000041 -0.000003169 0.000000786 35 1 0.000000419 0.000002201 -0.000002591 36 1 0.000000604 0.000001332 -0.000003186 37 1 0.000000914 0.000000723 -0.000004424 38 1 -0.000000509 0.000001426 0.000001906 39 1 -0.000000278 0.000002601 0.000000471 40 1 0.000000417 -0.000002927 -0.000001013 41 1 -0.000000237 0.000002759 0.000000239 42 1 -0.000000392 -0.000004208 0.000003089 43 1 0.000000595 -0.000003409 -0.000001684 44 1 -0.000001376 0.000000425 0.000006222 45 1 0.000000404 -0.000001594 -0.000001350 46 1 -0.000000056 0.000002865 -0.000000545 47 1 0.000000151 0.000000382 -0.000000717 48 1 -0.000000330 0.000004875 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000022 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= 1.14D-11 DEPred=-4.86D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.30828519D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.692169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599838 2 9 0 -3.557521 -0.954968 1.730057 3 9 0 -6.923281 -0.957158 -1.512506 4 8 0 -0.782782 0.322841 -1.210377 5 7 0 -2.190309 1.985949 0.815413 6 7 0 1.565142 -1.041408 0.233789 7 7 0 -1.982455 2.729214 -0.292469 8 7 0 -3.806087 3.454694 0.810838 9 7 0 8.666804 0.761347 -1.745553 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543066 0.272752 12 6 0 -1.380800 0.813991 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470791 -0.935639 15 6 0 0.493390 -1.361061 0.887091 16 6 0 -3.929601 -0.772994 0.443071 17 6 0 -3.407211 -0.213507 -1.795957 18 6 0 2.658290 -0.932641 1.062049 19 6 0 -5.260554 -0.968901 0.133982 20 6 0 -4.733965 -0.399596 -2.159410 21 6 0 -3.286105 2.421692 1.449401 22 6 0 2.398953 -1.179842 2.382893 23 6 0 -5.637169 -0.774497 -1.182766 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976474 3.597023 -0.247310 26 6 0 5.120960 -0.529023 1.253720 27 6 0 4.036779 -0.265069 -0.881359 28 6 0 6.332988 -0.185527 0.687573 29 6 0 5.244113 0.079049 -1.459193 30 6 0 6.400925 0.121003 -0.675745 31 6 0 7.650913 0.474436 -1.265730 32 1 0 -1.516425 -1.984728 1.025778 33 1 0 -0.338447 1.115715 1.144996 34 1 0 -1.705064 0.377081 1.998843 35 1 0 -0.101382 -2.047755 -1.676949 36 1 0 -1.756111 -2.607119 -1.386237 37 1 0 -0.393852 -3.444481 -0.632687 38 1 0 -1.026627 1.259001 -1.300812 39 1 0 -2.679437 0.074239 -2.539686 40 1 0 -5.971772 -1.258458 0.891820 41 1 0 -5.066953 -0.258611 -3.176642 42 1 0 -3.653568 1.968078 2.354599 43 1 0 3.073658 -1.158545 3.221166 44 1 0 -3.098457 4.356340 -1.001376 45 1 0 5.086121 -0.769482 2.306680 46 1 0 3.136951 -0.299110 -1.476898 47 1 0 7.227880 -0.155278 1.291832 48 1 0 5.297887 0.315973 -2.511878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518751 4.240062 6.279761 0.000000 5 N 4.941243 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075637 4.858661 7 N 5.852333 4.488278 6.284074 2.841197 1.350203 8 N 7.008612 4.511304 5.880413 4.799394 2.183568 9 N 9.328523 12.824186 15.686246 9.474882 11.222081 10 C 3.786705 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543428 2.883901 6.361731 2.398230 1.445130 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921463 4.310584 5.664619 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399157 5.780880 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029224 5.791421 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665807 25 C 6.972063 4.996821 6.157806 4.057099 2.083985 26 C 4.692450 8.701975 12.365235 6.453807 7.744150 27 C 4.963109 8.060326 11.000011 4.866422 6.835404 28 C 6.063483 9.975018 13.459733 7.382062 8.796491 29 C 6.277298 9.418559 12.211553 6.036953 8.005044 30 C 6.748449 10.301274 13.393919 7.206402 8.916888 31 C 8.171240 11.689608 14.646415 8.435240 10.171798 32 H 2.788484 2.392172 6.060766 3.295981 4.032945 33 H 3.236943 3.872011 7.397240 2.524652 2.072517 34 H 3.184644 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974613 6.910481 2.510323 5.181337 36 H 4.820733 3.960551 5.425676 3.092404 5.111953 37 H 3.909483 4.667873 7.042321 3.831149 5.900324 38 H 5.131470 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648132 2.990564 5.848293 4.863874 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586717 44 H 7.925304 5.990113 6.566871 4.655658 3.121571 45 H 4.421452 8.664840 12.603458 6.928701 7.922293 46 H 4.892315 7.451891 10.081794 3.977709 6.233449 47 H 6.760436 10.823882 14.448622 8.405972 9.670270 48 H 7.097882 9.900886 12.327876 6.218399 8.362581 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926604 13.013926 0.000000 10 C 3.206095 2.955353 4.401926 10.343955 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431962 1.543457 13 C 4.636089 3.281087 4.147202 11.760158 1.526418 14 C 2.980688 5.377075 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245451 12.876867 2.557954 17 C 5.434113 3.598613 4.517762 12.113411 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389746 19 C 6.826810 4.960227 4.705507 14.159721 3.846174 20 C 6.768905 4.565712 4.953673 13.457328 3.829719 21 C 6.083204 2.197313 1.321075 12.483450 3.520755 22 C 2.309340 6.452520 7.902709 7.752306 4.739244 23 C 7.345145 5.140579 5.021292 14.397194 4.310287 24 C 2.448479 6.838360 8.750750 5.378756 5.505763 25 C 6.509437 1.320305 1.352107 12.076909 4.057655 26 C 3.734520 7.966512 9.785618 4.820135 6.773408 27 C 2.820505 6.748607 8.843682 4.820529 5.594319 28 C 4.865265 8.865821 10.773451 3.501910 7.877760 29 C 4.201956 7.785107 9.922406 3.501764 6.885890 30 C 5.056012 8.788101 10.840043 2.586259 7.930629 31 C 6.448484 9.941481 12.019024 1.159561 9.250396 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017801 2.715225 4.196072 9.464428 2.150590 34 H 3.977659 3.295389 3.911184 11.033757 2.194109 35 H 2.727812 5.317392 7.084552 9.207434 2.809683 36 H 4.013310 5.451973 6.765731 10.959600 2.750762 37 H 3.219193 6.383879 7.831074 10.051017 3.485416 38 H 3.790007 2.022841 4.123776 9.716382 1.926985 39 H 5.191655 3.547487 4.891096 11.394733 2.708173 40 H 7.568697 5.763568 5.187537 15.010771 4.704404 41 H 7.498567 5.172977 5.592711 13.845737 4.699414 42 H 6.386687 3.221632 2.148601 13.040668 3.915748 43 H 3.348696 7.281798 8.626851 7.722536 5.747002 44 H 7.239508 2.096557 2.144253 12.324738 4.891243 45 H 4.094889 8.304289 9.957539 5.620081 7.044947 46 H 2.438861 6.064812 8.217698 5.637022 4.838484 47 H 5.828489 9.780622 11.619453 3.483735 8.844215 48 H 4.828515 7.984540 10.186970 3.483564 7.229478 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573064 4.871376 18 C 3.659973 4.400566 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919799 5.544061 6.993841 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148080 6.641858 8.275827 6.581785 4.716048 27 C 5.193603 5.855061 7.017643 5.293043 4.109041 28 C 7.334703 7.787166 9.377772 7.640239 5.960083 29 C 6.551965 7.125571 8.283563 6.557375 5.490749 30 C 7.512258 8.002924 9.385562 7.633563 6.287921 31 C 8.883958 9.332425 10.683378 8.931431 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230442 5.516702 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334656 6.773755 8.533711 6.910402 4.843385 46 H 4.539677 5.299315 6.185988 4.506484 3.701973 47 H 8.272094 8.666188 10.353235 8.623276 6.853546 48 H 7.011937 7.590001 8.540420 6.864702 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182259 6.836477 4.138224 4.804111 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231239 9.083487 25 C 4.525718 4.135696 7.347302 5.119577 4.766326 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091681 7.500142 2.474412 9.379056 8.864393 28 C 10.282297 10.051874 3.768529 11.633157 11.429286 29 C 9.407529 8.662817 3.750553 10.676348 10.014062 30 C 10.429322 9.877566 4.258804 11.740257 11.245358 31 C 11.772187 11.092182 5.685482 13.067073 12.447803 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948163 4.200786 4.651001 4.234488 5.202744 35 H 4.557934 3.782477 4.044920 5.573190 4.940650 36 H 3.381485 2.936559 5.318356 4.156434 3.786631 37 H 4.560221 4.568667 4.300819 5.513715 5.517136 38 H 3.949353 2.842644 4.895408 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353149 4.695436 7.065720 4.017386 5.210509 43 H 7.544011 8.250229 2.210283 8.889644 9.512391 44 H 5.393264 4.648676 8.085245 5.858489 5.160896 45 H 9.206318 9.448673 2.733147 10.574217 10.794298 46 H 7.338052 6.552494 2.660212 8.576808 7.901091 47 H 11.206754 11.074429 4.640932 12.568356 12.452169 48 H 9.750082 8.750521 4.615134 10.960481 10.063514 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761452 8.800993 0.000000 24 C 7.896172 2.531850 9.738078 0.000000 25 C 2.087128 7.657129 5.202362 8.122378 0.000000 26 C 8.912001 3.017934 11.033316 1.399095 9.211177 27 C 8.140992 3.764921 9.692040 1.398718 8.031406 28 C 9.995245 4.397659 12.129704 2.417546 10.091966 29 C 9.311955 4.943821 10.918207 2.418290 9.023461 30 C 10.180765 5.202235 12.081999 2.792498 10.010089 31 C 11.436001 6.605466 13.346904 4.219195 11.123357 32 H 4.767364 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780916 6.088336 4.661792 3.880025 34 H 2.642349 4.406184 5.187506 5.937285 4.126707 35 H 6.316050 4.846366 5.701784 4.825975 6.494116 36 H 5.972492 5.788611 4.296803 6.344105 6.424782 37 H 6.863833 4.692768 5.909634 5.329514 7.510075 38 H 3.744431 5.590371 5.040451 5.599361 3.221508 39 H 4.668126 7.182935 3.363000 7.318873 4.213458 40 H 4.589902 8.502853 2.156405 9.959576 5.817656 41 H 5.635222 9.353976 2.137014 9.740755 5.274183 42 H 1.077115 6.822258 4.895849 8.238259 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504359 5.727430 8.732398 1.077059 45 H 9.000705 2.719389 11.276755 2.156605 9.518123 46 H 7.564499 4.027198 8.791911 2.139454 7.352939 47 H 10.826333 5.055560 13.115508 3.397028 10.980782 48 H 9.685592 5.882183 11.069377 3.398071 9.184694 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702816 5.015503 6.812525 6.246714 7.051502 34 H 6.926098 6.455747 8.163714 7.767746 8.539675 35 H 6.178044 4.575512 7.103518 5.757171 6.927187 36 H 7.653885 6.268786 8.694729 7.498263 8.630451 37 H 6.517023 5.459028 7.590405 6.699628 7.673561 38 H 6.893148 5.304415 7.759141 6.382754 7.540178 39 H 8.694829 6.926235 9.576350 7.996882 9.269813 40 H 11.122578 10.212838 12.353137 11.537428 12.547661 41 H 11.112822 9.388626 12.037282 10.458572 11.743544 42 H 9.189113 8.637117 10.351246 9.863171 10.662434 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824004 8.501966 10.603456 9.386335 10.405882 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318823 0.000000 34 H 9.909653 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719788 4.512962 1.770743 37 H 8.970892 2.478216 4.894754 4.821677 1.768294 38 H 8.713006 4.021778 2.544818 3.482209 3.454301 39 H 10.416297 4.278373 4.487960 4.651813 3.448702 40 H 13.900917 4.516141 6.118427 4.701626 6.456240 41 H 12.881501 5.765941 6.551649 6.204197 5.486986 42 H 11.963655 4.685917 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596216 5.166082 5.904499 44 H 11.431887 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859131 6.894169 6.664343 46 H 4.584628 5.546044 4.577603 5.998593 3.685727 47 H 2.667700 8.937591 7.673740 8.976678 8.131003 48 H 2.667345 8.015178 6.766134 8.330165 5.952850 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337563 4.233712 43 H 6.830315 5.665803 6.565452 8.234396 9.341073 44 H 7.102097 8.264601 3.738402 4.569285 6.585292 45 H 7.989411 6.769462 7.382035 9.192552 11.158760 46 H 5.410839 4.803397 4.449057 5.924464 9.460444 47 H 9.689978 8.521352 8.766920 10.624883 13.251710 48 H 7.718187 7.075893 6.508107 7.981033 11.877255 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468504 4.156261 9.291869 0.000000 45 H 11.550443 9.158532 2.244474 10.208066 0.000000 46 H 8.378235 8.119831 4.776447 7.796131 4.282053 47 H 13.082082 11.137505 4.688969 11.499859 2.448324 48 H 10.402017 10.321850 6.323701 9.439533 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192689936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794526699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000676 -0.000003226 -0.000002019 2 9 0.000000400 -0.000003337 -0.000000832 3 9 0.000000091 0.000000000 -0.000000542 4 8 -0.000000245 0.000001379 0.000000628 5 7 -0.000000620 -0.000001659 0.000003010 6 7 0.000000212 0.000000135 -0.000001433 7 7 -0.000000904 -0.000000277 0.000003882 8 7 -0.000001041 -0.000002263 0.000005101 9 7 -0.000000353 0.000004860 0.000000354 10 6 -0.000000001 -0.000000277 0.000000044 11 6 0.000000478 -0.000000666 -0.000001869 12 6 -0.000000143 -0.000001836 0.000001351 13 6 0.000000043 -0.000000224 -0.000000100 14 6 0.000000598 0.000001050 -0.000003074 15 6 0.000000444 -0.000001055 -0.000001737 16 6 0.000000288 -0.000001713 -0.000000573 17 6 -0.000000122 0.000001394 0.000000153 18 6 0.000000364 -0.000000656 -0.000001329 19 6 0.000000234 -0.000001711 -0.000000700 20 6 -0.000000079 0.000001505 0.000000002 21 6 -0.000000552 -0.000002901 0.000003670 22 6 0.000000497 -0.000002508 -0.000001617 23 6 0.000000104 -0.000000071 -0.000000352 24 6 0.000000193 0.000000509 -0.000001002 25 6 -0.000000946 -0.000000462 0.000005205 26 6 0.000000281 -0.000000206 -0.000001017 27 6 0.000000003 0.000002366 -0.000000593 28 6 0.000000115 0.000000931 -0.000000847 29 6 -0.000000041 0.000003501 -0.000000170 30 6 -0.000000062 0.000002778 -0.000000298 31 6 -0.000000546 0.000003802 0.000000200 32 1 0.000000632 -0.000001812 -0.000002377 33 1 -0.000000252 -0.000001630 0.000001645 34 1 0.000000046 -0.000003148 0.000000785 35 1 0.000000409 0.000002194 -0.000002585 36 1 0.000000605 0.000001329 -0.000003188 37 1 0.000000917 0.000000720 -0.000004424 38 1 -0.000000503 0.000001434 0.000001891 39 1 -0.000000277 0.000002597 0.000000463 40 1 0.000000420 -0.000002922 -0.000001010 41 1 -0.000000236 0.000002753 0.000000238 42 1 -0.000000382 -0.000004197 0.000003045 43 1 0.000000600 -0.000003416 -0.000001681 44 1 -0.000001396 0.000000443 0.000006201 45 1 0.000000397 -0.000001642 -0.000001349 46 1 -0.000000099 0.000002901 -0.000000547 47 1 0.000000115 0.000000330 -0.000000725 48 1 -0.000000366 0.000004902 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000048 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= -1.23D-11 DEPred=-3.69D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-5.66313288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.450869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564559 2.599857 2 9 0 -3.557525 -0.954932 1.730067 3 9 0 -6.923276 -0.957167 -1.512505 4 8 0 -0.782775 0.322814 -1.210382 5 7 0 -2.190298 1.985956 0.815383 6 7 0 1.565137 -1.041410 0.233806 7 7 0 -1.982440 2.729205 -0.292508 8 7 0 -3.806068 3.454710 0.810790 9 7 0 8.666776 0.761399 -1.745558 10 6 0 -1.503944 -0.181648 -0.113380 11 6 0 -0.863047 -1.543072 0.272774 12 6 0 -1.380793 0.813999 1.059556 13 6 0 -2.968586 -0.394126 -0.487053 14 6 0 -0.774479 -2.470815 -0.935603 15 6 0 0.493387 -1.361064 0.887111 16 6 0 -3.929601 -0.772980 0.443077 17 6 0 -3.407202 -0.213538 -1.795960 18 6 0 2.658289 -0.932647 1.062061 19 6 0 -5.260554 -0.968887 0.133988 20 6 0 -4.733956 -0.399627 -2.159413 21 6 0 -3.286091 2.421713 1.449367 22 6 0 2.398957 -1.179852 2.382907 23 6 0 -5.637165 -0.774506 -1.182764 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976453 3.597022 -0.247359 26 6 0 5.120980 -0.529144 1.253696 27 6 0 4.036741 -0.264939 -0.881323 28 6 0 6.333002 -0.185635 0.687545 29 6 0 5.244069 0.079193 -1.459161 30 6 0 6.400908 0.121029 -0.675744 31 6 0 7.650889 0.474476 -1.265733 32 1 0 -1.516431 -1.984719 1.025806 33 1 0 -0.338438 1.115720 1.144979 34 1 0 -1.705058 0.377104 1.998837 35 1 0 -0.101387 -2.047791 -1.676920 36 1 0 -1.756118 -2.607147 -1.386198 37 1 0 -0.393860 -3.444501 -0.632638 38 1 0 -1.026617 1.258974 -1.300831 39 1 0 -2.679425 0.074191 -2.539693 40 1 0 -5.971775 -1.258425 0.891831 41 1 0 -5.066941 -0.258661 -3.176649 42 1 0 -3.653557 1.968111 2.354569 43 1 0 3.073665 -1.158549 3.221177 44 1 0 -3.098433 4.356330 -1.001434 45 1 0 5.086165 -0.769715 2.306631 46 1 0 3.136893 -0.298890 -1.476838 47 1 0 7.227915 -0.155481 1.291779 48 1 0 5.297819 0.316220 -2.511824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941264 3.369686 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666595 3.075627 4.858649 7 N 5.852354 4.488270 6.284075 2.841198 1.350203 8 N 7.008633 4.511295 5.880421 4.799397 2.183568 9 N 9.328522 12.824169 15.686220 9.474850 11.222033 10 C 3.786716 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344831 2.384895 3.809207 12 C 3.543448 2.883897 6.361733 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822563 14 C 3.954058 4.141141 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290671 16 C 5.210134 1.351995 3.580547 3.719839 3.282608 17 C 6.197003 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251645 9.921460 4.310580 5.664618 19 C 6.520865 2.334089 2.340026 4.850394 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785922 3.399147 5.780885 4.212628 1.338873 22 C 1.710330 5.996371 10.105832 5.029229 5.791436 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066694 5.110262 6.665792 25 C 6.972084 4.996813 6.157812 4.057102 2.083985 26 C 4.692453 8.701993 12.365241 6.453823 7.744200 27 C 4.963105 8.060294 10.999980 4.866362 6.835303 28 C 6.063484 9.975029 13.459733 7.382069 8.796522 29 C 6.277296 9.418527 12.211519 6.036895 8.004943 30 C 6.748448 10.301262 13.393900 7.206376 8.916851 31 C 8.171239 11.689593 14.646392 8.435210 10.171755 32 H 2.788484 2.392177 6.060765 3.295982 4.032944 33 H 3.236967 3.872008 7.397241 2.524651 2.072518 34 H 3.184664 2.297432 6.429588 3.339557 2.055341 35 H 4.386739 4.974615 6.910475 2.510322 5.181336 36 H 4.820727 3.960555 5.425672 3.092407 5.111954 37 H 3.909467 4.667880 7.042320 3.831150 5.900324 38 H 5.131485 4.526944 6.302911 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892381 40 H 6.938885 2.573587 2.603256 5.817674 4.983114 41 H 8.298860 5.180636 2.589067 4.749568 5.408300 42 H 5.648153 2.990553 5.848297 4.863874 2.123803 43 H 2.442528 6.799820 11.062872 6.058489 6.586734 44 H 7.925326 5.990106 6.566877 4.655661 3.121571 45 H 4.421455 8.664878 12.603477 6.928742 7.922403 46 H 4.892309 7.451837 10.081747 3.977602 6.233280 47 H 6.760439 10.823906 14.448631 8.405994 9.670339 48 H 7.097878 9.900838 12.327827 6.218314 8.362430 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589550 10.926547 13.013865 0.000000 10 C 3.206086 2.955353 4.401928 10.343930 0.000000 11 C 2.479771 4.452520 5.824831 10.010084 1.553492 12 C 3.578115 2.420345 3.594050 10.431926 1.543457 13 C 4.636082 3.281086 4.147205 11.760132 1.526418 14 C 2.980692 5.377076 6.881298 10.012019 2.539380 15 C 1.295235 4.924584 6.456223 8.845342 2.526131 16 C 5.505270 4.074042 4.245448 12.876845 2.557954 17 C 5.434103 3.598618 4.517774 12.113381 2.540567 18 C 1.375796 6.064684 7.816645 6.845030 4.389743 19 C 6.826806 4.960223 4.705507 14.159700 3.846174 20 C 6.768897 4.565717 4.953685 13.457298 3.829718 21 C 6.083192 2.197313 1.321075 12.483398 3.520755 22 C 2.309341 6.452535 7.902724 7.752305 4.739250 23 C 7.345139 5.140580 5.021299 14.397168 4.310287 24 C 2.448477 6.838343 8.750733 5.378755 5.505753 25 C 6.509425 1.320305 1.352107 12.076843 4.057657 26 C 3.734516 7.966565 9.785675 4.820134 6.773424 27 C 2.820505 6.748493 8.843568 4.820528 5.594271 28 C 4.865261 8.865855 10.773488 3.501909 7.877768 29 C 4.201955 7.784991 9.922287 3.501764 6.885844 30 C 5.056009 8.788059 10.839998 2.586259 7.930608 31 C 6.448481 9.941429 12.018969 1.159561 9.250373 32 H 3.318608 4.916930 5.905595 10.905014 2.132831 33 H 3.017788 2.715225 4.196071 9.464388 2.150590 34 H 3.977649 3.295389 3.911184 11.033727 2.194109 35 H 2.727816 5.317391 7.084552 9.207440 2.809681 36 H 4.013313 5.451976 6.765735 10.959605 2.750764 37 H 3.219199 6.383880 7.831076 10.051035 3.485416 38 H 3.789995 2.022843 4.123778 9.716338 1.926985 39 H 5.191644 3.547496 4.891111 11.394699 2.708173 40 H 7.568694 5.763562 5.187533 15.010752 4.704403 41 H 7.498557 5.172984 5.592727 13.845704 4.699414 42 H 6.386675 3.221632 2.148601 13.040621 3.915747 43 H 3.348696 7.281814 8.626867 7.722536 5.747009 44 H 7.239496 2.096557 2.144253 12.324666 4.891245 45 H 4.094882 8.304406 9.957666 5.620082 7.044985 46 H 2.438864 6.064617 8.217510 5.637023 4.838402 47 H 5.828484 9.780697 11.619536 3.483734 8.844237 48 H 4.828515 7.984362 10.186788 3.483564 7.229411 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649128 1.392205 3.573058 4.871374 18 C 3.659972 4.400564 5.861013 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712424 4.803993 2.431738 4.633032 6.126238 21 C 4.793228 2.523263 3.432125 5.994423 5.376801 22 C 3.901955 4.473612 6.137145 4.769674 2.429288 23 C 5.049899 5.066364 2.783885 5.155993 6.497084 24 C 4.919796 5.544049 6.993832 5.289806 3.574038 25 C 5.581898 3.464011 3.998347 6.491611 6.157063 26 C 6.148076 6.641896 8.275839 6.581759 4.716046 27 C 5.193601 5.854981 7.017603 5.293078 4.109040 28 C 7.334698 7.787188 9.377776 7.640219 5.960081 29 C 6.551962 7.125495 8.283521 6.557406 5.490748 30 C 7.512254 8.002896 9.385542 7.633568 6.287918 31 C 8.883953 9.332392 10.683354 8.931437 7.696349 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893259 4.193752 3.015017 35 H 2.153178 4.161132 3.517274 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718163 3.897223 2.125150 3.560754 4.885660 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587571 5.716967 3.413997 5.323639 6.974717 42 H 4.944615 2.859107 3.758213 6.230440 5.516701 43 H 4.933421 5.329704 7.130505 5.814558 3.485213 44 H 6.436109 4.443656 4.779987 7.212142 7.011160 45 H 6.334649 6.773839 8.533742 6.910353 4.843381 46 H 4.539676 5.299180 6.185921 4.506554 3.701971 47 H 8.272088 8.666238 10.353252 8.623243 6.853543 48 H 7.011935 7.589888 8.540359 6.864754 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743558 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410687 4.182267 6.836475 4.138223 4.804120 22 C 6.631676 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887894 7.715177 1.466500 9.231234 9.083475 25 C 4.525716 4.135707 7.347299 5.119576 4.766337 26 C 9.090081 9.062555 2.502876 10.450998 10.430046 27 C 8.091647 7.500100 2.474411 9.379025 8.864355 28 C 10.282303 10.051873 3.768529 11.633162 11.429284 29 C 9.407493 8.662772 3.750552 10.676315 10.014021 30 C 10.429306 9.877542 4.258803 11.740241 11.245335 31 C 11.772168 11.092154 5.685480 13.067053 12.447776 32 H 2.762476 3.830726 4.305398 3.980668 4.796937 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948164 4.200790 4.650999 4.234490 5.202747 35 H 4.557932 3.782468 4.044919 5.573188 4.940642 36 H 3.381486 2.936554 5.318356 4.156434 3.786625 37 H 4.560225 4.568662 4.300817 5.513718 5.517131 38 H 3.949350 2.842645 4.895405 4.994826 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353145 4.695442 7.065718 4.017384 5.210516 43 H 7.544020 8.250233 2.210283 8.889652 9.512395 44 H 5.393261 4.648688 8.085242 5.858488 5.160909 45 H 9.206350 9.448697 2.733146 10.574244 10.794318 46 H 7.337995 6.552428 2.660210 8.576758 7.901034 47 H 11.206773 11.074440 4.640931 12.568372 12.452176 48 H 9.750030 8.750457 4.615133 10.960432 10.063456 21 22 23 24 25 21 C 0.000000 22 C 6.794302 0.000000 23 C 4.761457 8.800998 0.000000 24 C 7.896157 2.531850 9.738070 0.000000 25 C 2.087129 7.657144 5.202367 8.122359 0.000000 26 C 8.912053 3.017938 11.033323 1.399094 9.211234 27 C 8.140890 3.764917 9.692006 1.398718 8.031286 28 C 9.995279 4.397662 12.129704 2.417545 10.092002 29 C 9.311851 4.943818 10.918171 2.418289 9.023335 30 C 10.180726 5.202235 12.081980 2.792496 10.010042 31 C 11.435954 6.605465 13.346881 4.219193 11.123299 32 H 4.767363 4.221349 4.829373 5.677517 5.908337 33 H 3.238353 3.780932 6.088336 4.661778 3.880024 34 H 2.642349 4.406195 5.187509 5.937274 4.126708 35 H 6.316049 4.846362 5.701778 4.825976 6.494117 36 H 5.972494 5.788607 4.296800 6.344106 6.424787 37 H 6.863834 4.692757 5.909632 5.329517 7.510078 38 H 3.744432 5.590380 5.040450 5.599347 3.221511 39 H 4.668137 7.182936 3.363000 7.318858 4.213473 40 H 4.589898 8.502860 2.156405 9.959571 5.817652 41 H 5.635233 9.353977 2.137014 9.740743 5.274199 42 H 1.077115 6.822272 4.895852 8.238245 3.143541 43 H 7.510265 1.076282 9.768354 2.937915 8.440979 44 H 3.128000 8.504373 5.727435 8.732379 1.077059 45 H 9.000822 2.719397 11.276777 2.156605 9.518249 46 H 7.564330 4.027191 8.791859 2.139454 7.352738 47 H 10.826407 5.055565 13.115519 3.397027 10.980863 48 H 9.685435 5.882179 11.069325 3.398071 9.184500 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426698 32 H 6.798960 6.118211 8.060070 7.492606 8.367419 33 H 5.702863 5.015408 6.812554 6.246625 7.051470 34 H 6.926133 6.455680 8.163735 7.767681 8.539651 35 H 6.178019 4.575549 7.103499 5.757203 6.927191 36 H 7.653862 6.268816 8.694711 7.498291 8.630455 37 H 6.516980 5.459092 7.590374 6.699687 7.673574 38 H 6.893179 5.304328 7.759158 6.382668 7.540144 39 H 8.694833 6.926189 9.576347 7.996833 9.269786 40 H 11.122590 10.212810 12.353144 11.537398 12.547648 41 H 11.112824 9.388588 12.037277 10.458530 11.743519 42 H 9.189162 8.637025 10.351278 9.863078 10.662400 43 H 2.908373 4.307733 4.241360 5.305490 5.281464 44 H 9.824063 8.501839 10.603493 9.386200 10.405831 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369712 3.318824 0.000000 34 H 9.909624 2.561362 1.772647 0.000000 35 H 8.162641 3.051402 4.245834 4.686477 0.000000 36 H 9.899631 2.502525 4.719790 4.512963 1.770743 37 H 8.970908 2.478218 4.894753 4.821676 1.768294 38 H 8.712966 4.021778 2.544818 3.482210 3.454300 39 H 10.416266 4.278370 4.487962 4.651817 3.448690 40 H 13.900900 4.516143 6.118426 4.701627 6.456239 41 H 12.881471 5.765937 6.551651 6.204201 5.486975 42 H 11.963613 4.685914 3.630384 2.540570 6.708076 43 H 6.614387 5.154725 4.596232 5.166095 5.904495 44 H 11.431823 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834546 5.859234 6.894247 6.664297 46 H 4.584629 5.546050 4.577442 5.998482 3.685804 47 H 2.667699 8.937586 7.673800 8.976725 8.130971 48 H 2.667345 8.015182 6.766004 8.330070 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061474 4.608889 2.381232 0.000000 40 H 4.977975 6.181914 5.966544 4.938703 0.000000 41 H 4.436514 6.201552 4.705967 2.493339 4.286115 42 H 6.206981 6.988948 4.556933 5.337571 4.233707 43 H 6.830311 5.665792 6.565461 8.234398 9.341082 44 H 7.102103 8.264605 3.738405 4.569302 6.585288 45 H 7.989367 6.769376 7.382104 9.192574 11.158788 46 H 5.410898 4.803516 4.448903 5.924391 9.460398 47 H 9.689947 8.521296 8.766961 10.624891 13.251727 48 H 7.718234 7.075986 6.507978 7.980963 11.877210 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392855 7.468770 0.000000 44 H 5.468521 4.156261 9.291885 0.000000 45 H 11.550459 9.158643 2.244492 10.208197 0.000000 46 H 8.378179 8.119679 4.776438 7.795921 4.282052 47 H 13.082086 11.137576 4.688979 11.499945 2.448326 48 H 10.401958 10.321708 6.323695 9.439323 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200378623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802215372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003358 -0.000002121 2 9 0.000000395 -0.000003338 -0.000000853 3 9 0.000000162 0.000000006 -0.000000486 4 8 -0.000000221 0.000001408 0.000000629 5 7 -0.000000363 -0.000001787 0.000002824 6 7 0.000000462 0.000000169 -0.000001389 7 7 -0.000000737 -0.000000056 0.000004149 8 7 -0.000000938 -0.000002074 0.000005068 9 7 -0.000000429 0.000004799 0.000000363 10 6 0.000000047 -0.000000328 -0.000000019 11 6 0.000000358 -0.000000461 -0.000001787 12 6 -0.000000282 -0.000001740 0.000001321 13 6 -0.000000011 -0.000000210 -0.000000247 14 6 0.000000623 0.000000922 -0.000003166 15 6 0.000000354 -0.000001037 -0.000001594 16 6 0.000000134 -0.000001792 -0.000000456 17 6 -0.000000075 0.000001403 0.000000225 18 6 0.000000298 -0.000000727 -0.000001293 19 6 0.000000402 -0.000001698 -0.000000611 20 6 -0.000000170 0.000001478 0.000000051 21 6 -0.000000583 -0.000002940 0.000003661 22 6 0.000000562 -0.000002390 -0.000001670 23 6 0.000000028 -0.000000047 -0.000000551 24 6 0.000000212 0.000000476 -0.000000937 25 6 -0.000001254 -0.000000722 0.000005105 26 6 0.000000237 -0.000000179 -0.000001059 27 6 -0.000000060 0.000002343 -0.000000667 28 6 0.000000028 0.000000868 -0.000000493 29 6 -0.000000311 0.000003424 -0.000000244 30 6 -0.000000139 0.000002729 -0.000000324 31 6 -0.000000113 0.000004003 0.000000036 32 1 0.000000672 -0.000001820 -0.000002384 33 1 -0.000000254 -0.000001639 0.000001661 34 1 0.000000037 -0.000003201 0.000000764 35 1 0.000000428 0.000002207 -0.000002588 36 1 0.000000608 0.000001341 -0.000003177 37 1 0.000000905 0.000000723 -0.000004417 38 1 -0.000000519 0.000001407 0.000001918 39 1 -0.000000277 0.000002603 0.000000484 40 1 0.000000391 -0.000002930 -0.000001023 41 1 -0.000000242 0.000002764 0.000000231 42 1 -0.000000407 -0.000004181 0.000003156 43 1 0.000000572 -0.000003372 -0.000001719 44 1 -0.000001364 0.000000424 0.000006220 45 1 0.000000415 -0.000001589 -0.000001357 46 1 -0.000000052 0.000002859 -0.000000535 47 1 0.000000144 0.000000386 -0.000000724 48 1 -0.000000331 0.000004874 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000040 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= -2.00D-11 DEPred=-4.45D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.54329000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70470 0.29530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 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-0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 -0.00000 0.00232 D104 -3.13385 -0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-8.583408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599852 2 9 0 -3.557525 -0.954945 1.730064 3 9 0 -6.923277 -0.957164 -1.512507 4 8 0 -0.782777 0.322823 -1.210380 5 7 0 -2.190301 1.985954 0.815393 6 7 0 1.565139 -1.041409 0.233802 7 7 0 -1.982444 2.729208 -0.292495 8 7 0 -3.806075 3.454703 0.810803 9 7 0 8.666784 0.761382 -1.745559 10 6 0 -1.503945 -0.181646 -0.113380 11 6 0 -0.863046 -1.543070 0.272768 12 6 0 -1.380796 0.813996 1.059560 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774477 -2.470807 -0.935614 15 6 0 0.493388 -1.361063 0.887105 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407204 -0.213527 -1.795959 18 6 0 2.658289 -0.932645 1.062058 19 6 0 -5.260554 -0.968892 0.133985 20 6 0 -4.733959 -0.399616 -2.159412 21 6 0 -3.286097 2.421706 1.449377 22 6 0 2.398956 -1.179847 2.382903 23 6 0 -5.637166 -0.774503 -1.182765 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976460 3.597021 -0.247345 26 6 0 5.120975 -0.529108 1.253703 27 6 0 4.036752 -0.264978 -0.881334 28 6 0 6.332998 -0.185604 0.687553 29 6 0 5.244082 0.079149 -1.459170 30 6 0 6.400913 0.121021 -0.675745 31 6 0 7.650896 0.474463 -1.265733 32 1 0 -1.516428 -1.984721 1.025798 33 1 0 -0.338441 1.115718 1.144986 34 1 0 -1.705061 0.377096 1.998840 35 1 0 -0.101384 -2.047781 -1.676927 36 1 0 -1.756115 -2.607138 -1.386210 37 1 0 -0.393858 -3.444495 -0.632652 38 1 0 -1.026620 1.258983 -1.300824 39 1 0 -2.679428 0.074207 -2.539690 40 1 0 -5.971774 -1.258436 0.891826 41 1 0 -5.066944 -0.258644 -3.176647 42 1 0 -3.653562 1.968101 2.354578 43 1 0 3.073663 -1.158545 3.221175 44 1 0 -3.098441 4.356331 -1.001418 45 1 0 5.086153 -0.769646 2.306645 46 1 0 3.136910 -0.298956 -1.476855 47 1 0 7.227905 -0.155422 1.291794 48 1 0 5.297839 0.316146 -2.511841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941257 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858653 7 N 5.852347 4.488274 6.284075 2.841198 1.350203 8 N 7.008627 4.511298 5.880416 4.799395 2.183568 9 N 9.328522 12.824175 15.686227 9.474859 11.222048 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445130 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719840 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921462 4.310581 5.664618 19 C 6.520862 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785915 3.399151 5.780882 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029227 5.791431 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066697 5.110265 6.665797 25 C 6.972077 4.996816 6.157808 4.057099 2.083985 26 C 4.692452 8.701989 12.365240 6.453818 7.744186 27 C 4.963106 8.060304 10.999989 4.866379 6.835333 28 C 6.063484 9.975027 13.459733 7.382067 8.796513 29 C 6.277296 9.418537 12.211528 6.036912 8.004973 30 C 6.748448 10.301267 13.393905 7.206383 8.916862 31 C 8.171240 11.689598 14.646399 8.435218 10.171768 32 H 2.788484 2.392175 6.060766 3.295982 4.032945 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510323 5.181337 36 H 4.820729 3.960553 5.425674 3.092406 5.111954 37 H 3.909473 4.667876 7.042320 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938883 2.573587 2.603255 5.817675 4.983117 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648147 2.990557 5.848295 4.863873 2.123803 43 H 2.442527 6.799817 11.062870 6.058486 6.586728 44 H 7.925318 5.990108 6.566873 4.655658 3.121571 45 H 4.421454 8.664868 12.603472 6.928729 7.922371 46 H 4.892310 7.451853 10.081760 3.977633 6.233330 47 H 6.760438 10.823900 14.448628 8.405987 9.670319 48 H 7.097879 9.900853 12.327841 6.218339 8.362475 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589551 10.926564 13.013885 0.000000 10 C 3.206089 2.955353 4.401926 10.343938 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578119 2.420345 3.594050 10.431938 1.543457 13 C 4.636084 3.281087 4.147202 11.760140 1.526418 14 C 2.980690 5.377076 6.881296 10.012016 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074045 4.245448 12.876852 2.557954 17 C 5.434106 3.598616 4.517767 12.113389 2.540567 18 C 1.375796 6.064684 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705506 14.159706 3.846174 20 C 6.768900 4.565715 4.953678 13.457307 3.829718 21 C 6.083196 2.197313 1.321075 12.483415 3.520754 22 C 2.309340 6.452529 7.902719 7.752306 4.739248 23 C 7.345141 5.140580 5.021294 14.397176 4.310287 24 C 2.448478 6.838348 8.750739 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076864 4.057655 26 C 3.734517 7.966549 9.785660 4.820134 6.773419 27 C 2.820505 6.748526 8.843603 4.820528 5.594285 28 C 4.865262 8.865845 10.773479 3.501909 7.877766 29 C 4.201955 7.785025 9.922323 3.501764 6.885858 30 C 5.056009 8.788071 10.840013 2.586259 7.930614 31 C 6.448482 9.941444 12.018987 1.159561 9.250380 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017792 2.715225 4.196072 9.464401 2.150590 34 H 3.977653 3.295389 3.911184 11.033738 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809683 36 H 4.013312 5.451975 6.765732 10.959602 2.750763 37 H 3.219198 6.383880 7.831074 10.051030 3.485416 38 H 3.789999 2.022842 4.123776 9.716351 1.926985 39 H 5.191647 3.547492 4.891103 11.394709 2.708172 40 H 7.568696 5.763565 5.187534 15.010758 4.704404 41 H 7.498560 5.172981 5.592718 13.845713 4.699414 42 H 6.386679 3.221632 2.148601 13.040637 3.915747 43 H 3.348696 7.281807 8.626862 7.722536 5.747007 44 H 7.239499 2.096557 2.144254 12.324688 4.891243 45 H 4.094884 8.304371 9.957630 5.620082 7.044974 46 H 2.438863 6.064674 8.217566 5.637022 4.838426 47 H 5.828486 9.780674 11.619513 3.483735 8.844231 48 H 4.828515 7.984415 10.186842 3.483564 7.229431 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544053 6.993835 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148077 6.641885 8.275836 6.581767 4.716047 27 C 5.193601 5.855005 7.017615 5.293067 4.109040 28 C 7.334699 7.787183 9.377775 7.640225 5.960082 29 C 6.551963 7.125518 8.283533 6.557396 5.490748 30 C 7.512255 8.002905 9.385548 7.633566 6.287919 31 C 8.883954 9.332403 10.683361 8.931434 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039861 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329700 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334651 6.773815 8.533733 6.910367 4.843383 46 H 4.539675 5.299221 6.185941 4.506532 3.701971 47 H 8.272090 8.666224 10.353247 8.623252 6.853544 48 H 7.011935 7.589922 8.540377 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182263 6.836476 4.138223 4.804115 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715181 1.466500 9.231236 9.083479 25 C 4.525716 4.135701 7.347299 5.119575 4.766331 26 C 9.090078 9.062553 2.502876 10.450996 10.430045 27 C 8.091657 7.500112 2.474411 9.379034 8.864366 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407504 8.662785 3.750553 10.676325 10.014033 30 C 10.429311 9.877549 4.258803 11.740246 11.245341 31 C 11.772174 11.092162 5.685481 13.067059 12.447783 32 H 2.762476 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202746 35 H 4.557933 3.782473 4.044919 5.573189 4.940646 36 H 3.381485 2.936556 5.318356 4.156433 3.786627 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353146 4.695439 7.065720 4.017384 5.210513 43 H 7.544017 8.250232 2.210283 8.889650 9.512394 44 H 5.393261 4.648681 8.085242 5.858487 5.160902 45 H 9.206342 9.448690 2.733146 10.574237 10.794313 46 H 7.338012 6.552447 2.660211 8.576772 7.901050 47 H 11.206768 11.074437 4.640932 12.568368 12.452174 48 H 9.750045 8.750475 4.615133 10.960446 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761454 8.800997 0.000000 24 C 7.896162 2.531850 9.738072 0.000000 25 C 2.087128 7.657139 5.202363 8.122365 0.000000 26 C 8.912039 3.017937 11.033321 1.399094 9.211218 27 C 8.140921 3.764918 9.692016 1.398718 8.031322 28 C 9.995270 4.397661 12.129704 2.417545 10.091992 29 C 9.311883 4.943819 10.918181 2.418290 9.023373 30 C 10.180739 5.202235 12.081986 2.792497 10.010056 31 C 11.435969 6.605465 13.346887 4.219194 11.123317 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661783 3.880025 34 H 2.642349 4.406192 5.187508 5.937279 4.126707 35 H 6.316049 4.846363 5.701781 4.825974 6.494116 36 H 5.972493 5.788608 4.296801 6.344105 6.424783 37 H 6.863833 4.692762 5.909633 5.329517 7.510076 38 H 3.744431 5.590376 5.040450 5.599351 3.221508 39 H 4.668131 7.182935 3.363000 7.318862 4.213465 40 H 4.589899 8.502859 2.156405 9.959573 5.817653 41 H 5.635228 9.353977 2.137014 9.740746 5.274190 42 H 1.077115 6.822268 4.895850 8.238251 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440973 44 H 3.128000 8.504368 5.727431 8.732384 1.077059 45 H 9.000789 2.719395 11.276771 2.156605 9.518213 46 H 7.564380 4.027193 8.791874 2.139454 7.352797 47 H 10.826387 5.055564 13.115516 3.397027 10.980840 48 H 9.685483 5.882180 11.069340 3.398071 9.184558 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702850 5.015437 6.812547 6.246653 7.051481 34 H 6.926124 6.455701 8.163731 7.767702 8.539660 35 H 6.178025 4.575536 7.103503 5.757192 6.927188 36 H 7.653869 6.268806 8.694715 7.498281 8.630453 37 H 6.516993 5.459073 7.590383 6.699669 7.673570 38 H 6.893170 5.304354 7.759153 6.382694 7.540154 39 H 8.694832 6.926202 9.576347 7.996847 9.269794 40 H 11.122587 10.212818 12.353142 11.537407 12.547652 41 H 11.112823 9.388599 12.037278 10.458541 11.743526 42 H 9.189149 8.637054 10.351270 9.863107 10.662412 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824046 8.501877 10.603483 9.386241 10.405847 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369725 3.318823 0.000000 34 H 9.909634 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712978 4.021778 2.544818 3.482210 3.454302 39 H 10.416274 4.278371 4.487962 4.651815 3.448696 40 H 13.900905 4.516143 6.118426 4.701626 6.456240 41 H 12.881479 5.765939 6.551650 6.204199 5.486980 42 H 11.963627 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596225 5.166091 5.904496 44 H 11.431842 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834549 5.859204 6.894226 6.664310 46 H 4.584629 5.546048 4.577491 5.998516 3.685779 47 H 2.667699 8.937587 7.673783 8.976713 8.130979 48 H 2.667345 8.015181 6.766044 8.330100 5.952885 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977974 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337567 4.233709 43 H 6.830313 5.665796 6.565457 8.234397 9.341080 44 H 7.102099 8.264602 3.738403 4.569293 6.585289 45 H 7.989380 6.769402 7.382084 9.192568 11.158781 46 H 5.410879 4.803480 4.448948 5.924412 9.460412 47 H 9.689955 8.521313 8.766949 10.624888 13.251723 48 H 7.718218 7.075958 6.508017 7.980983 11.877223 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468512 4.156261 9.291879 0.000000 45 H 11.550455 9.158612 2.244487 10.208159 0.000000 46 H 8.378195 8.119725 4.776440 7.795983 4.282053 47 H 13.082085 11.137557 4.688976 11.499920 2.448326 48 H 10.401974 10.321751 6.323697 9.439385 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198381356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800218089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3097. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3097. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000600 -0.000003303 -0.000001943 2 9 0.000000410 -0.000003346 -0.000000812 3 9 0.000000159 0.000000008 -0.000000513 4 8 -0.000000219 0.000001333 0.000000620 5 7 -0.000000553 -0.000001826 0.000003166 6 7 0.000000317 0.000000099 -0.000001305 7 7 -0.000000781 -0.000000123 0.000003663 8 7 -0.000000821 -0.000002406 0.000005016 9 7 -0.000000369 0.000004848 0.000000351 10 6 0.000000086 -0.000000309 -0.000000021 11 6 0.000000426 -0.000000622 -0.000001834 12 6 -0.000000120 -0.000001906 0.000001320 13 6 0.000000092 -0.000000188 -0.000000082 14 6 0.000000614 0.000001014 -0.000003092 15 6 0.000000568 -0.000000964 -0.000001819 16 6 0.000000153 -0.000001758 -0.000000480 17 6 -0.000000180 0.000001407 0.000000049 18 6 0.000000243 -0.000000630 -0.000001509 19 6 0.000000266 -0.000001699 -0.000000720 20 6 -0.000000128 0.000001488 0.000000042 21 6 -0.000000797 -0.000002662 0.000003667 22 6 0.000000555 -0.000002480 -0.000001658 23 6 0.000000077 -0.000000064 -0.000000404 24 6 0.000000187 0.000000496 -0.000000987 25 6 -0.000001208 -0.000000412 0.000005369 26 6 0.000000202 -0.000000204 -0.000001045 27 6 -0.000000012 0.000002349 -0.000000570 28 6 0.000000101 0.000000913 -0.000000720 29 6 -0.000000166 0.000003467 -0.000000184 30 6 -0.000000084 0.000002771 -0.000000343 31 6 -0.000000412 0.000003857 0.000000153 32 1 0.000000623 -0.000001816 -0.000002367 33 1 -0.000000225 -0.000001613 0.000001646 34 1 0.000000019 -0.000003169 0.000000806 35 1 0.000000416 0.000002203 -0.000002585 36 1 0.000000598 0.000001332 -0.000003187 37 1 0.000000911 0.000000731 -0.000004424 38 1 -0.000000533 0.000001454 0.000001918 39 1 -0.000000256 0.000002605 0.000000468 40 1 0.000000424 -0.000002922 -0.000001015 41 1 -0.000000229 0.000002756 0.000000246 42 1 -0.000000350 -0.000004202 0.000003052 43 1 0.000000612 -0.000003404 -0.000001652 44 1 -0.000001354 0.000000392 0.000006220 45 1 0.000000408 -0.000001621 -0.000001344 46 1 -0.000000061 0.000002884 -0.000000534 47 1 0.000000138 0.000000354 -0.000000716 48 1 -0.000000350 0.000004887 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000034 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= 9.55D-12 DEPred=-8.58D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.33236727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 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D103 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13385 D105 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13453 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.397140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564562 2.599858 2 9 0 -3.557525 -0.954928 1.730069 3 9 0 -6.923277 -0.957165 -1.512502 4 8 0 -0.782775 0.322810 -1.210384 5 7 0 -2.190295 1.985957 0.815380 6 7 0 1.565137 -1.041410 0.233808 7 7 0 -1.982438 2.729204 -0.292513 8 7 0 -3.806065 3.454710 0.810784 9 7 0 8.666772 0.761407 -1.745558 10 6 0 -1.503944 -0.181650 -0.113381 11 6 0 -0.863048 -1.543073 0.272776 12 6 0 -1.380791 0.813999 1.059553 13 6 0 -2.968586 -0.394127 -0.487053 14 6 0 -0.774480 -2.470818 -0.935601 15 6 0 0.493387 -1.361065 0.887112 16 6 0 -3.929601 -0.772978 0.443078 17 6 0 -3.407202 -0.213541 -1.795960 18 6 0 2.658288 -0.932648 1.062062 19 6 0 -5.260554 -0.968884 0.133990 20 6 0 -4.733957 -0.399629 -2.159412 21 6 0 -3.286088 2.421715 1.449363 22 6 0 2.398956 -1.179853 2.382908 23 6 0 -5.637165 -0.774505 -1.182762 24 6 0 3.955665 -0.572923 0.480656 25 6 0 -2.976451 3.597020 -0.247365 26 6 0 5.120981 -0.529155 1.253694 27 6 0 4.036737 -0.264926 -0.881319 28 6 0 6.333003 -0.185644 0.687544 29 6 0 5.244065 0.079208 -1.459157 30 6 0 6.400905 0.121033 -0.675743 31 6 0 7.650886 0.474482 -1.265732 32 1 0 -1.516431 -1.984719 1.025808 33 1 0 -0.338436 1.115719 1.144976 34 1 0 -1.705056 0.377105 1.998836 35 1 0 -0.101386 -2.047797 -1.676917 36 1 0 -1.756118 -2.607150 -1.386197 37 1 0 -0.393863 -3.444505 -0.632633 38 1 0 -1.026616 1.258970 -1.300834 39 1 0 -2.679425 0.074186 -2.539693 40 1 0 -5.971776 -1.258420 0.891833 41 1 0 -5.066942 -0.258665 -3.176648 42 1 0 -3.653553 1.968115 2.354567 43 1 0 3.073664 -1.158549 3.221179 44 1 0 -3.098431 4.356326 -1.001442 45 1 0 5.086169 -0.769738 2.306627 46 1 0 3.136888 -0.298869 -1.476832 47 1 0 7.227918 -0.155499 1.291774 48 1 0 5.297812 0.316245 -2.511818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433283 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518763 4.240061 6.279760 0.000000 5 N 4.941267 3.369685 6.040043 2.975045 0.000000 6 N 2.557699 5.337409 8.666595 3.075626 4.858647 7 N 5.852357 4.488270 6.284074 2.841198 1.350203 8 N 7.008636 4.511293 5.880418 4.799396 2.183568 9 N 9.328522 12.824166 15.686219 9.474847 11.222025 10 C 3.786717 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384896 3.809207 12 C 3.543450 2.883898 6.361733 2.398230 1.445131 13 C 4.970092 2.361562 4.124093 2.411426 2.822564 14 C 3.954057 4.141142 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977166 4.290670 16 C 5.210135 1.351995 3.580547 3.719839 3.282608 17 C 6.197004 3.606263 3.605012 2.741932 3.624603 18 C 2.533484 6.251645 9.921460 4.310580 5.664615 19 C 6.520865 2.334089 2.340026 4.850394 4.315306 20 C 7.351505 4.101269 2.349992 4.127277 4.583735 21 C 5.785924 3.399146 5.780884 4.212628 1.338873 22 C 1.710330 5.996371 10.105832 5.029230 5.791436 23 C 7.462261 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625941 11.066694 5.110261 6.665788 25 C 6.972087 4.996812 6.157809 4.057101 2.083985 26 C 4.692453 8.701993 12.365242 6.453825 7.744202 27 C 4.963105 8.060290 10.999978 4.866356 6.835291 28 C 6.063485 9.975029 13.459733 7.382069 8.796522 29 C 6.277295 9.418523 12.211516 6.036889 8.004930 30 C 6.748448 10.301260 13.393899 7.206373 8.916844 31 C 8.171239 11.689590 14.646391 8.435207 10.171747 32 H 2.788484 2.392178 6.060764 3.295982 4.032944 33 H 3.236969 3.872008 7.397241 2.524651 2.072518 34 H 3.184666 2.297431 6.429588 3.339557 2.055341 35 H 4.386737 4.974616 6.910478 2.510323 5.181337 36 H 4.820726 3.960558 5.425674 3.092405 5.111954 37 H 3.909466 4.667880 7.042320 3.831150 5.900324 38 H 5.131487 4.526944 6.302910 0.971615 2.522106 39 H 6.390492 4.478951 4.486545 2.329412 3.892381 40 H 6.938886 2.573587 2.603255 5.817675 4.983114 41 H 8.298861 5.180637 2.589067 4.749568 5.408300 42 H 5.648154 2.990552 5.848297 4.863874 2.123803 43 H 2.442528 6.799819 11.062872 6.058490 6.586733 44 H 7.925328 5.990104 6.566873 4.655660 3.121571 45 H 4.421455 8.664881 12.603478 6.928746 7.922411 46 H 4.892308 7.451831 10.081743 3.977591 6.233261 47 H 6.760439 10.823907 14.448632 8.405996 9.670342 48 H 7.097878 9.900833 12.327824 6.218305 8.362412 6 7 8 9 10 6 N 0.000000 7 N 5.203828 0.000000 8 N 7.028357 2.251498 0.000000 9 N 7.589550 10.926538 13.013856 0.000000 10 C 3.206085 2.955353 4.401927 10.343927 0.000000 11 C 2.479771 4.452520 5.824830 10.010083 1.553492 12 C 3.578113 2.420345 3.594050 10.431920 1.543457 13 C 4.636082 3.281086 4.147203 11.760130 1.526418 14 C 2.980692 5.377076 6.881297 10.012020 2.539380 15 C 1.295235 4.924584 6.456222 8.845342 2.526131 16 C 5.505269 4.074042 4.245446 12.876843 2.557954 17 C 5.434103 3.598618 4.517772 12.113378 2.540567 18 C 1.375796 6.064682 7.816643 6.845030 4.389742 19 C 6.826806 4.960222 4.705504 14.159697 3.846174 20 C 6.768897 4.565716 4.953683 13.457296 3.829718 21 C 6.083189 2.197314 1.321075 12.483389 3.520755 22 C 2.309340 6.452536 7.902724 7.752305 4.739251 23 C 7.345139 5.140579 5.021296 14.397166 4.310287 24 C 2.448477 6.838340 8.750730 5.378754 5.505752 25 C 6.509423 1.320305 1.352107 12.076835 4.057656 26 C 3.734515 7.966569 9.785679 4.820134 6.773425 27 C 2.820505 6.748480 8.843555 4.820528 5.594266 28 C 4.865261 8.865856 10.773489 3.501909 7.877768 29 C 4.201955 7.784977 9.922273 3.501764 6.885839 30 C 5.056008 8.788052 10.839991 2.586259 7.930605 31 C 6.448480 9.941421 12.018961 1.159561 9.250369 32 H 3.318608 4.916930 5.905594 10.905013 2.132830 33 H 3.017784 2.715226 4.196072 9.464380 2.150590 34 H 3.977646 3.295389 3.911183 11.033721 2.194109 35 H 2.727816 5.317392 7.084552 9.207439 2.809682 36 H 4.013313 5.451975 6.765734 10.959605 2.750764 37 H 3.219202 6.383880 7.831075 10.051040 3.485416 38 H 3.789995 2.022843 4.123778 9.716333 1.926985 39 H 5.191644 3.547496 4.891110 11.394697 2.708172 40 H 7.568694 5.763561 5.187530 15.010750 4.704404 41 H 7.498558 5.172984 5.592726 13.845702 4.699414 42 H 6.386672 3.221632 2.148601 13.040613 3.915747 43 H 3.348696 7.281814 8.626867 7.722536 5.747009 44 H 7.239494 2.096557 2.144253 12.324657 4.891244 45 H 4.094881 8.304416 9.957677 5.620082 7.044989 46 H 2.438864 6.064596 8.217490 5.637023 4.838393 47 H 5.828484 9.780702 11.619541 3.483735 8.844238 48 H 4.828515 7.984342 10.186768 3.483564 7.229404 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483953 17 C 3.538368 3.649128 1.392205 3.573059 4.871374 18 C 3.659972 4.400562 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850226 5.816256 20 C 4.712424 4.803993 2.431738 4.633033 6.126238 21 C 4.793227 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473612 6.137145 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919796 5.544045 6.993831 5.289807 3.574037 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148075 6.641897 8.275840 6.581757 4.716046 27 C 5.193601 5.854971 7.017599 5.293082 4.109039 28 C 7.334698 7.787188 9.377777 7.640218 5.960080 29 C 6.551962 7.125485 8.283517 6.557410 5.490747 30 C 7.512253 8.002890 9.385540 7.633569 6.287918 31 C 8.883952 9.332386 10.683352 8.931438 7.696348 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893259 4.193752 3.015015 35 H 2.153178 4.161132 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756100 3.736590 39 H 3.718163 3.897223 2.125150 3.560755 4.885660 40 H 5.153966 5.039860 3.415769 5.641038 6.465979 41 H 5.587572 5.716968 3.413997 5.323640 6.974718 42 H 4.944615 2.859106 3.758213 6.230441 5.516700 43 H 4.933421 5.329704 7.130505 5.814557 3.485213 44 H 6.436108 4.443655 4.779985 7.212141 7.011160 45 H 6.334649 6.773846 8.533745 6.910348 4.843381 46 H 4.539675 5.299165 6.185915 4.506561 3.701971 47 H 8.272088 8.666240 10.353253 8.623240 6.853543 48 H 7.011934 7.589875 8.540354 6.864759 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743558 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182267 6.836473 4.138222 4.804120 22 C 6.631676 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887893 7.715177 1.466500 9.231233 9.083475 25 C 4.525714 4.135706 7.347298 5.119574 4.766335 26 C 9.090082 9.062556 2.502876 10.450999 10.430047 27 C 8.091643 7.500097 2.474411 9.379021 8.864353 28 C 10.282303 10.051874 3.768529 11.633162 11.429285 29 C 9.407489 8.662769 3.750552 10.676312 10.014018 30 C 10.429304 9.877540 4.258802 11.740240 11.245333 31 C 11.772165 11.092152 5.685480 13.067051 12.447774 32 H 2.762477 3.830726 4.305398 3.980668 4.796937 33 H 4.117803 4.453466 3.630845 5.440120 5.704022 34 H 2.948164 4.200790 4.650997 4.234490 5.202747 35 H 4.557935 3.782471 4.044918 5.573191 4.940645 36 H 3.381488 2.936554 5.318355 4.156436 3.786626 37 H 4.560225 4.568662 4.300818 5.513719 5.517131 38 H 3.949350 2.842644 4.895405 4.994826 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353145 4.695442 7.065715 4.017384 5.210517 43 H 7.544020 8.250234 2.210283 8.889652 9.512395 44 H 5.393259 4.648686 8.085241 5.858485 5.160906 45 H 9.206352 9.448700 2.733146 10.574246 10.794320 46 H 7.337990 6.552422 2.660210 8.576753 7.901029 47 H 11.206774 11.074441 4.640931 12.568373 12.452178 48 H 9.750024 8.750452 4.615132 10.960427 10.063452 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761456 8.800998 0.000000 24 C 7.896153 2.531850 9.738069 0.000000 25 C 2.087128 7.657144 5.202364 8.122356 0.000000 26 C 8.912055 3.017938 11.033324 1.399094 9.211238 27 C 8.140878 3.764917 9.692004 1.398718 8.031273 28 C 9.995279 4.397662 12.129705 2.417545 10.092004 29 C 9.311838 4.943818 10.918168 2.418289 9.023321 30 C 10.180719 5.202235 12.081979 2.792496 10.010035 31 C 11.435946 6.605465 13.346879 4.219193 11.123292 32 H 4.767362 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780932 6.088337 4.661774 3.880025 34 H 2.642349 4.406194 5.187509 5.937271 4.126708 35 H 6.316050 4.846361 5.701782 4.825975 6.494118 36 H 5.972494 5.788607 4.296802 6.344106 6.424786 37 H 6.863833 4.692757 5.909633 5.329520 7.510077 38 H 3.744432 5.590381 5.040449 5.599345 3.221510 39 H 4.668137 7.182936 3.363000 7.318858 4.213472 40 H 4.589897 8.502860 2.156405 9.959571 5.817649 41 H 5.635233 9.353977 2.137014 9.740743 5.274197 42 H 1.077115 6.822271 4.895853 8.238241 3.143541 43 H 7.510264 1.076282 9.768354 2.937915 8.440979 44 H 3.128000 8.504374 5.727432 8.732376 1.077059 45 H 9.000831 2.719398 11.276779 2.156604 9.518261 46 H 7.564311 4.027191 8.791855 2.139453 7.352717 47 H 10.826411 5.055565 13.115520 3.397027 10.980870 48 H 9.685417 5.882178 11.069321 3.398071 9.184479 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798959 6.118211 8.060069 7.492606 8.367418 33 H 5.702865 5.015396 6.812554 6.246613 7.051463 34 H 6.926134 6.455671 8.163735 7.767672 8.539646 35 H 6.178015 4.575551 7.103496 5.757205 6.927191 36 H 7.653860 6.268818 8.694709 7.498293 8.630455 37 H 6.516978 5.459101 7.590373 6.699695 7.673578 38 H 6.893182 5.304319 7.759159 6.382660 7.540140 39 H 8.694834 6.926185 9.576347 7.996829 9.269785 40 H 11.122591 10.212807 12.353144 11.537395 12.547646 41 H 11.112825 9.388586 12.037278 10.458527 11.743518 42 H 9.189164 8.637013 10.351277 9.863065 10.662393 43 H 2.908374 4.307733 4.241360 5.305489 5.281464 44 H 9.824068 8.501826 10.603496 9.386186 10.405825 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369705 3.318823 0.000000 34 H 9.909619 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686476 0.000000 36 H 9.899631 2.502526 4.719789 4.512962 1.770743 37 H 8.970912 2.478217 4.894753 4.821676 1.768294 38 H 8.712962 4.021778 2.544818 3.482210 3.454301 39 H 10.416264 4.278369 4.487962 4.651817 3.448692 40 H 13.900898 4.516143 6.118426 4.701627 6.456242 41 H 12.881470 5.765937 6.551651 6.204201 5.486978 42 H 11.963605 4.685913 3.630384 2.540570 6.708077 43 H 6.614387 5.154725 4.596231 5.166094 5.904494 44 H 11.431815 6.842611 4.767203 5.174685 7.102910 45 H 4.570296 6.834545 5.859242 6.894253 6.664291 46 H 4.584629 5.546050 4.577423 5.998468 3.685811 47 H 2.667699 8.937585 7.673803 8.976727 8.130966 48 H 2.667345 8.015183 6.765988 8.330058 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061472 4.608889 2.381231 0.000000 40 H 4.977978 6.181915 5.966544 4.938703 0.000000 41 H 4.436514 6.201553 4.705967 2.493339 4.286114 42 H 6.206982 6.988948 4.556933 5.337572 4.233707 43 H 6.830311 5.665792 6.565463 8.234398 9.341082 44 H 7.102101 8.264604 3.738404 4.569301 6.585285 45 H 7.989362 6.769370 7.382112 9.192577 11.158790 46 H 5.410903 4.803529 4.448888 5.924385 9.460394 47 H 9.689944 8.521293 8.766965 10.624893 13.251728 48 H 7.718238 7.075998 6.507965 7.980958 11.877206 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.392856 7.468768 0.000000 44 H 5.468519 4.156261 9.291886 0.000000 45 H 11.550461 9.158650 2.244494 10.208209 0.000000 46 H 8.378175 8.119662 4.776437 7.795899 4.282052 47 H 13.082088 11.137579 4.688980 11.499952 2.448326 48 H 10.401954 10.321691 6.323694 9.439301 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620359 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4202064015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3803900735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2229 2068. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000739 -0.000003251 -0.000002141 2 9 0.000000394 -0.000003339 -0.000000857 3 9 0.000000087 -0.000000001 -0.000000521 4 8 -0.000000251 0.000001424 0.000000644 5 7 -0.000000475 -0.000001662 0.000002783 6 7 0.000000278 0.000000171 -0.000001481 7 7 -0.000000848 -0.000000191 0.000004261 8 7 -0.000001095 -0.000001980 0.000005171 9 7 -0.000000424 0.000004809 0.000000376 10 6 -0.000000037 -0.000000290 0.000000046 11 6 0.000000421 -0.000000548 -0.000001836 12 6 -0.000000252 -0.000001713 0.000001357 13 6 -0.000000033 -0.000000250 -0.000000221 14 6 0.000000604 0.000000975 -0.000003126 15 6 0.000000290 -0.000001099 -0.000001621 16 6 0.000000294 -0.000001735 -0.000000574 17 6 -0.000000057 0.000001396 0.000000282 18 6 0.000000416 -0.000000700 -0.000001136 19 6 0.000000322 -0.000001716 -0.000000626 20 6 -0.000000096 0.000001504 0.000000018 21 6 -0.000000414 -0.000003115 0.000003633 22 6 0.000000514 -0.000002470 -0.000001636 23 6 0.000000069 -0.000000059 -0.000000455 24 6 0.000000209 0.000000489 -0.000000945 25 6 -0.000001020 -0.000000740 0.000004985 26 6 0.000000297 -0.000000165 -0.000001025 27 6 -0.000000041 0.000002340 -0.000000669 28 6 0.000000041 0.000000907 -0.000000610 29 6 -0.000000187 0.000003442 -0.000000262 30 6 -0.000000111 0.000002741 -0.000000283 31 6 -0.000000222 0.000003946 0.000000055 32 1 0.000000669 -0.000001809 -0.000002387 33 1 -0.000000279 -0.000001648 0.000001657 34 1 0.000000056 -0.000003170 0.000000752 35 1 0.000000418 0.000002199 -0.000002592 36 1 0.000000617 0.000001337 -0.000003180 37 1 0.000000913 0.000000719 -0.000004424 38 1 -0.000000490 0.000001408 0.000001889 39 1 -0.000000298 0.000002599 0.000000485 40 1 0.000000396 -0.000002934 -0.000001010 41 1 -0.000000250 0.000002763 0.000000229 42 1 -0.000000423 -0.000004188 0.000003132 43 1 0.000000566 -0.000003391 -0.000001736 44 1 -0.000001402 0.000000478 0.000006196 45 1 0.000000401 -0.000001585 -0.000001362 46 1 -0.000000087 0.000002855 -0.000000564 47 1 0.000000120 0.000000386 -0.000000728 48 1 -0.000000343 0.000004860 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 1.86D-11 DEPred=-7.40D-12 R=-2.52D+00 Trust test=-2.52D+00 RLast= 8.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.86360783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 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 0.000296 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.788518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564552 2.599848 2 9 0 -3.557524 -0.954955 1.730061 3 9 0 -6.923277 -0.957163 -1.512509 4 8 0 -0.782779 0.322831 -1.210377 5 7 0 -2.190306 1.985953 0.815401 6 7 0 1.565141 -1.041407 0.233799 7 7 0 -1.982449 2.729211 -0.292485 8 7 0 -3.806084 3.454698 0.810813 9 7 0 8.666792 0.761365 -1.745559 10 6 0 -1.503946 -0.181643 -0.113380 11 6 0 -0.863045 -1.543067 0.272764 12 6 0 -1.380799 0.813995 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774474 -2.470800 -0.935621 15 6 0 0.493389 -1.361060 0.887102 16 6 0 -3.929601 -0.772989 0.443073 17 6 0 -3.407206 -0.213519 -1.795958 18 6 0 2.658290 -0.932642 1.062056 19 6 0 -5.260553 -0.968897 0.133983 20 6 0 -4.733960 -0.399608 -2.159412 21 6 0 -3.286103 2.421700 1.449384 22 6 0 2.398955 -1.179842 2.382901 23 6 0 -5.637166 -0.774502 -1.182767 24 6 0 3.955670 -0.572923 0.480651 25 6 0 -2.976468 3.597020 -0.247334 26 6 0 5.120971 -0.529082 1.253707 27 6 0 4.036762 -0.265007 -0.881342 28 6 0 6.332996 -0.185582 0.687558 29 6 0 5.244092 0.079116 -1.459178 30 6 0 6.400918 0.121013 -0.675746 31 6 0 7.650903 0.474451 -1.265734 32 1 0 -1.516426 -1.984722 1.025793 33 1 0 -0.338445 1.115718 1.144992 34 1 0 -1.705064 0.377091 1.998842 35 1 0 -0.101382 -2.047771 -1.676933 36 1 0 -1.756112 -2.607130 -1.386219 37 1 0 -0.393855 -3.444489 -0.632662 38 1 0 -1.026623 1.258991 -1.300818 39 1 0 -2.679430 0.074221 -2.539688 40 1 0 -5.971773 -1.258447 0.891822 41 1 0 -5.066946 -0.258631 -3.176646 42 1 0 -3.653568 1.968091 2.354584 43 1 0 3.073662 -1.158540 3.221173 44 1 0 -3.098450 4.356332 -1.001405 45 1 0 5.086145 -0.769595 2.306656 46 1 0 3.136924 -0.299004 -1.476869 47 1 0 7.227899 -0.155379 1.291804 48 1 0 5.297855 0.316089 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518755 4.240062 6.279761 0.000000 5 N 4.941252 3.369693 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666598 3.075632 4.858657 7 N 5.852341 4.488277 6.284075 2.841197 1.350203 8 N 7.008622 4.511301 5.880411 4.799393 2.183568 9 N 9.328522 12.824180 15.686233 9.474868 11.222063 10 C 3.786709 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344833 2.384895 3.809207 12 C 3.543437 2.883901 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411427 2.822564 14 C 3.954062 4.141137 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282612 17 C 6.197000 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251646 9.921463 4.310582 5.664620 19 C 6.520861 2.334089 2.340026 4.850395 4.315309 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785910 3.399153 5.780879 4.212626 1.338873 22 C 1.710330 5.996367 10.105831 5.029225 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625946 11.066699 5.110269 6.665802 25 C 6.972071 4.996818 6.157805 4.057098 2.083985 26 C 4.692452 8.701986 12.365239 6.453815 7.744178 27 C 4.963107 8.060312 10.999996 4.866394 6.835358 28 C 6.063484 9.975026 13.459734 7.382066 8.796510 29 C 6.277297 9.418546 12.211536 6.036926 8.004999 30 C 6.748448 10.301271 13.393910 7.206390 8.916874 31 C 8.171240 11.689603 14.646404 8.435226 10.171782 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524652 2.072518 34 H 3.184654 2.297433 6.429585 3.339557 2.055341 35 H 4.386741 4.974613 6.910479 2.510324 5.181338 36 H 4.820731 3.960551 5.425674 3.092405 5.111953 37 H 3.909477 4.667873 7.042320 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938882 2.573587 2.603255 5.817675 4.983118 41 H 8.298859 5.180637 2.589067 4.749568 5.408295 42 H 5.648143 2.990560 5.848292 4.863873 2.123803 43 H 2.442527 6.799815 11.062870 6.058484 6.586724 44 H 7.925313 5.990110 6.566869 4.655657 3.121571 45 H 4.421454 8.664862 12.603468 6.928721 7.922349 46 H 4.892311 7.451866 10.081770 3.977658 6.233370 47 H 6.760438 10.823897 14.448627 8.405983 9.670307 48 H 7.097880 9.900865 12.327852 6.218359 8.362512 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589552 10.926581 13.013905 0.000000 10 C 3.206092 2.955353 4.401925 10.343945 0.000000 11 C 2.479771 4.452519 5.824828 10.010086 1.553492 12 C 3.578124 2.420345 3.594050 10.431950 1.543457 13 C 4.636087 3.281087 4.147200 11.760146 1.526418 14 C 2.980689 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245448 12.876858 2.557954 17 C 5.434109 3.598614 4.517762 12.113396 2.540567 18 C 1.375796 6.064685 7.816649 6.845031 4.389745 19 C 6.826809 4.960226 4.705504 14.159712 3.846174 20 C 6.768902 4.565714 4.953672 13.457313 3.829719 21 C 6.083200 2.197313 1.321075 12.483432 3.520754 22 C 2.309340 6.452526 7.902717 7.752306 4.739247 23 C 7.345143 5.140580 5.021290 14.397182 4.310287 24 C 2.448478 6.838354 8.750746 5.378755 5.505759 25 C 6.509432 1.320305 1.352107 12.076884 4.057654 26 C 3.734518 7.966540 9.785651 4.820134 6.773417 27 C 2.820504 6.748554 8.843631 4.820528 5.594297 28 C 4.865263 8.865840 10.773475 3.501910 7.877766 29 C 4.201955 7.785055 9.922354 3.501764 6.885869 30 C 5.056010 8.788084 10.840028 2.586259 7.930620 31 C 6.448482 9.941460 12.019004 1.159561 9.250386 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017797 2.715225 4.196072 9.464414 2.150590 34 H 3.977657 3.295388 3.911183 11.033748 2.194109 35 H 2.727812 5.317392 7.084550 9.207433 2.809683 36 H 4.013311 5.451974 6.765729 10.959599 2.750763 37 H 3.219196 6.383880 7.831073 10.051023 3.485416 38 H 3.790002 2.022841 4.123775 9.716363 1.926985 39 H 5.191650 3.547489 4.891097 11.394716 2.708172 40 H 7.568697 5.763567 5.187533 15.010763 4.704404 41 H 7.498563 5.172979 5.592711 13.845720 4.699414 42 H 6.386684 3.221632 2.148601 13.040653 3.915747 43 H 3.348696 7.281803 8.626859 7.722536 5.747005 44 H 7.239502 2.096557 2.144254 12.324710 4.891242 45 H 4.094886 8.304347 9.957606 5.620082 7.044967 46 H 2.438862 6.064720 8.217610 5.637022 4.838445 47 H 5.828486 9.780661 11.619500 3.483735 8.844227 48 H 4.828515 7.984458 10.186887 3.483564 7.229447 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994421 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993838 5.289804 3.574038 25 C 5.581895 3.464011 3.998342 6.491607 6.157062 26 C 6.148078 6.641880 8.275834 6.581771 4.716048 27 C 5.193602 5.855026 7.017624 5.293058 4.109040 28 C 7.334700 7.787181 9.377775 7.640228 5.960082 29 C 6.551964 7.125539 8.283544 6.557387 5.490748 30 C 7.512256 8.002915 9.385553 7.633563 6.287919 31 C 8.883955 9.332414 10.683367 8.931431 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161134 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465979 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758211 6.230440 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436105 4.443655 4.779982 7.212138 7.011158 45 H 6.334653 6.773799 8.533727 6.910377 4.843384 46 H 4.539676 5.299253 6.185956 4.506516 3.701972 47 H 8.272091 8.666216 10.353245 8.623258 6.853545 48 H 7.011935 7.589951 8.540391 6.864724 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182259 6.836479 4.138222 4.804111 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715184 1.466500 9.231238 9.083482 25 C 4.525716 4.135696 7.347302 5.119575 4.766326 26 C 9.090076 9.062552 2.502876 10.450994 10.430044 27 C 8.091666 7.500122 2.474412 9.379041 8.864375 28 C 10.282302 10.051874 3.768529 11.633161 11.429286 29 C 9.407513 8.662795 3.750553 10.676333 10.014042 30 C 10.429315 9.877554 4.258803 11.740250 11.245347 31 C 11.772179 11.092169 5.685481 13.067064 12.447790 32 H 2.762476 3.830729 4.305397 3.980668 4.796940 33 H 4.117804 4.453465 3.630851 5.440121 5.704021 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557933 3.782475 4.044918 5.573189 4.940648 36 H 3.381484 2.936558 5.318355 4.156432 3.786629 37 H 4.560221 4.568665 4.300818 5.513715 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695435 7.065723 4.017384 5.210509 43 H 7.544016 8.250231 2.210283 8.889649 9.512394 44 H 5.393261 4.648676 8.085244 5.858486 5.160896 45 H 9.206336 9.448686 2.733147 10.574232 10.794309 46 H 7.338025 6.552462 2.660211 8.576784 7.901063 47 H 11.206765 11.074435 4.640932 12.568365 12.452173 48 H 9.750057 8.750490 4.615133 10.960457 10.063485 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761452 8.800996 0.000000 24 C 7.896169 2.531850 9.738075 0.000000 25 C 2.087128 7.657136 5.202360 8.122372 0.000000 26 C 8.912031 3.017936 11.033321 1.399095 9.211209 27 C 8.140947 3.764919 9.692024 1.398718 8.031352 28 C 9.995267 4.397661 12.129705 2.417545 10.091988 29 C 9.311910 4.943820 10.918189 2.418290 9.023405 30 C 10.180752 5.202235 12.081990 2.792497 10.010072 31 C 11.435985 6.605466 13.346893 4.219194 11.123335 32 H 4.767362 4.221349 4.829375 5.677517 5.908335 33 H 3.238353 3.780922 6.088336 4.661789 3.880026 34 H 2.642349 4.406191 5.187507 5.937284 4.126707 35 H 6.316049 4.846363 5.701783 4.825973 6.494116 36 H 5.972491 5.788609 4.296801 6.344104 6.424781 37 H 6.863832 4.692764 5.909633 5.329515 7.510074 38 H 3.744430 5.590374 5.040450 5.599355 3.221507 39 H 4.668127 7.182935 3.363000 7.318866 4.213458 40 H 4.589900 8.502858 2.156405 9.959575 5.817653 41 H 5.635223 9.353977 2.137014 9.740749 5.274184 42 H 1.077115 6.822267 4.895848 8.238257 3.143541 43 H 7.510257 1.076282 9.768352 2.937915 8.440969 44 H 3.128000 8.504365 5.727428 8.732391 1.077059 45 H 9.000767 2.719394 11.276768 2.156605 9.518188 46 H 7.564421 4.027195 8.791885 2.139454 7.352844 47 H 10.826375 5.055563 13.115514 3.397027 10.980827 48 H 9.685522 5.882181 11.069351 3.398071 9.184605 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492604 8.367419 33 H 5.702842 5.015462 6.812544 6.246677 7.051492 34 H 6.926120 6.455719 8.163730 7.767720 8.539669 35 H 6.178029 4.575526 7.103506 5.757183 6.927186 36 H 7.653873 6.268798 8.694718 7.498273 8.630450 37 H 6.517001 5.459058 7.590388 6.699655 7.673565 38 H 6.893164 5.304374 7.759151 6.382715 7.540164 39 H 8.694831 6.926212 9.576348 7.996858 9.269800 40 H 11.122586 10.212825 12.353142 11.537414 12.547656 41 H 11.112823 9.388607 12.037279 10.458551 11.743532 42 H 9.189142 8.637078 10.351268 9.863132 10.662424 43 H 2.908370 4.307736 4.241357 5.305492 5.281465 44 H 9.824036 8.501908 10.603479 9.386275 10.405863 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369737 3.318822 0.000000 34 H 9.909644 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970897 2.478216 4.894753 4.821676 1.768294 38 H 8.712989 4.021778 2.544819 3.482210 3.454302 39 H 10.416282 4.278373 4.487961 4.651813 3.448699 40 H 13.900910 4.516142 6.118426 4.701626 6.456240 41 H 12.881486 5.765941 6.551650 6.204198 5.486983 42 H 11.963642 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166090 5.904496 44 H 11.431862 6.842609 4.767204 5.174684 7.102907 45 H 4.570296 6.834551 5.859184 6.894212 6.664319 46 H 4.584628 5.546046 4.577530 5.998543 3.685761 47 H 2.667699 8.937588 7.673773 8.976706 8.130984 48 H 2.667345 8.015179 6.766077 8.330124 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337563 4.233710 43 H 6.830314 5.665799 6.565454 8.234396 9.341079 44 H 7.102095 8.264600 3.738401 4.569286 6.585289 45 H 7.989389 6.769420 7.382069 9.192563 11.158776 46 H 5.410865 4.803453 4.448984 5.924429 9.460422 47 H 9.689961 8.521323 8.766941 10.624887 13.251720 48 H 7.718206 7.075936 6.508047 7.980999 11.877234 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468504 4.156261 9.291875 0.000000 45 H 11.550451 9.158591 2.244484 10.208133 0.000000 46 H 8.378207 8.119762 4.776442 7.796032 4.282053 47 H 13.082084 11.137547 4.688975 11.499906 2.448325 48 H 10.401987 10.321787 6.323698 9.439436 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196333173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798169892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000613 -0.000003233 -0.000001915 2 9 0.000000408 -0.000003353 -0.000000790 3 9 0.000000107 0.000000001 -0.000000542 4 8 -0.000000231 0.000001358 0.000000630 5 7 -0.000000550 -0.000001715 0.000003039 6 7 0.000000279 0.000000092 -0.000001374 7 7 -0.000000988 -0.000000306 0.000003786 8 7 -0.000000966 -0.000002296 0.000004932 9 7 -0.000000409 0.000004858 0.000000380 10 6 0.000000029 -0.000000281 0.000000020 11 6 0.000000472 -0.000000686 -0.000001854 12 6 -0.000000113 -0.000001849 0.000001332 13 6 0.000000097 -0.000000206 -0.000000037 14 6 0.000000597 0.000001052 -0.000003037 15 6 0.000000549 -0.000001022 -0.000001813 16 6 0.000000253 -0.000001713 -0.000000580 17 6 -0.000000176 0.000001400 0.000000071 18 6 0.000000348 -0.000000566 -0.000001463 19 6 0.000000184 -0.000001713 -0.000000743 20 6 -0.000000086 0.000001505 0.000000007 21 6 -0.000000622 -0.000002822 0.000003705 22 6 0.000000501 -0.000002539 -0.000001704 23 6 0.000000125 -0.000000072 -0.000000310 24 6 0.000000115 0.000000508 -0.000001050 25 6 -0.000000992 -0.000000320 0.000005349 26 6 0.000000193 -0.000000210 -0.000001041 27 6 -0.000000021 0.000002331 -0.000000482 28 6 0.000000138 0.000000925 -0.000000748 29 6 -0.000000199 0.000003472 -0.000000224 30 6 -0.000000165 0.000002745 -0.000000222 31 6 -0.000000249 0.000003866 0.000000056 32 1 0.000000620 -0.000001811 -0.000002381 33 1 -0.000000240 -0.000001625 0.000001643 34 1 0.000000037 -0.000003157 0.000000817 35 1 0.000000420 0.000002204 -0.000002598 36 1 0.000000596 0.000001326 -0.000003194 37 1 0.000000920 0.000000723 -0.000004430 38 1 -0.000000512 0.000001433 0.000001908 39 1 -0.000000269 0.000002604 0.000000456 40 1 0.000000436 -0.000002921 -0.000001009 41 1 -0.000000231 0.000002755 0.000000249 42 1 -0.000000385 -0.000004227 0.000003062 43 1 0.000000626 -0.000003425 -0.000001642 44 1 -0.000001383 0.000000400 0.000006235 45 1 0.000000395 -0.000001616 -0.000001326 46 1 -0.000000064 0.000002879 -0.000000544 47 1 0.000000137 0.000000363 -0.000000719 48 1 -0.000000344 0.000004884 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000028 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -5.96D-11 DEPred=-1.79D-11 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.45190351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 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0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.316153D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564560 2.599852 2 9 0 -3.557524 -0.954940 1.730065 3 9 0 -6.923278 -0.957163 -1.512504 4 8 0 -0.782777 0.322819 -1.210382 5 7 0 -2.190299 1.985955 0.815389 6 7 0 1.565138 -1.041410 0.233803 7 7 0 -1.982442 2.729207 -0.292501 8 7 0 -3.806072 3.454706 0.810799 9 7 0 8.666781 0.761390 -1.745557 10 6 0 -1.503945 -0.181647 -0.113381 11 6 0 -0.863047 -1.543071 0.272769 12 6 0 -1.380794 0.813997 1.059558 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774478 -2.470810 -0.935611 15 6 0 0.493388 -1.361064 0.887106 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407205 -0.213531 -1.795959 18 6 0 2.658289 -0.932647 1.062059 19 6 0 -5.260554 -0.968889 0.133988 20 6 0 -4.733959 -0.399619 -2.159411 21 6 0 -3.286093 2.421709 1.449374 22 6 0 2.398956 -1.179851 2.382904 23 6 0 -5.637166 -0.774503 -1.182763 24 6 0 3.955667 -0.572924 0.480654 25 6 0 -2.976457 3.597021 -0.247350 26 6 0 5.120975 -0.529118 1.253701 27 6 0 4.036749 -0.264967 -0.881331 28 6 0 6.332999 -0.185611 0.687552 29 6 0 5.244078 0.079163 -1.459167 30 6 0 6.400911 0.121025 -0.675744 31 6 0 7.650894 0.474470 -1.265732 32 1 0 -1.516429 -1.984721 1.025800 33 1 0 -0.338439 1.115718 1.144982 34 1 0 -1.705059 0.377099 1.998838 35 1 0 -0.101385 -2.047785 -1.676925 36 1 0 -1.756116 -2.607141 -1.386208 37 1 0 -0.393860 -3.444498 -0.632648 38 1 0 -1.026619 1.258979 -1.300827 39 1 0 -2.679428 0.074202 -2.539691 40 1 0 -5.971774 -1.258431 0.891829 41 1 0 -5.066945 -0.258649 -3.176647 42 1 0 -3.653558 1.968105 2.354575 43 1 0 3.073663 -1.158549 3.221175 44 1 0 -3.098438 4.356331 -1.001423 45 1 0 5.086156 -0.769665 2.306642 46 1 0 3.136906 -0.298938 -1.476851 47 1 0 7.227907 -0.155436 1.291791 48 1 0 5.297833 0.316168 -2.511835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941261 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075629 4.858651 7 N 5.852351 4.488273 6.284074 2.841198 1.350203 8 N 7.008630 4.511297 5.880417 4.799395 2.183568 9 N 9.328522 12.824171 15.686226 9.474856 11.222040 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543445 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141140 6.358591 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977166 4.290671 16 C 5.210132 1.351995 3.580547 3.719839 3.282609 17 C 6.197002 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251644 9.921461 4.310581 5.664617 19 C 6.520863 2.334089 2.340026 4.850394 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785918 3.399150 5.780883 4.212627 1.338873 22 C 1.710330 5.996368 10.105832 5.029229 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066696 5.110265 6.665794 25 C 6.972081 4.996816 6.157809 4.057100 2.083985 26 C 4.692452 8.701988 12.365240 6.453820 7.744188 27 C 4.963106 8.060300 10.999987 4.866374 6.835323 28 C 6.063484 9.975026 13.459733 7.382067 8.796513 29 C 6.277296 9.418533 12.211526 6.036907 8.004963 30 C 6.748448 10.301264 13.393904 7.206381 8.916856 31 C 8.171239 11.689595 14.646397 8.435216 10.171761 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184661 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910479 2.510323 5.181337 36 H 4.820728 3.960555 5.425675 3.092405 5.111954 37 H 3.909470 4.667878 7.042321 3.831150 5.900324 38 H 5.131483 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298860 5.180636 2.589067 4.749568 5.408298 42 H 5.648149 2.990557 5.848296 4.863874 2.123803 43 H 2.442528 6.799817 11.062870 6.058488 6.586729 44 H 7.925322 5.990108 6.566874 4.655660 3.121571 45 H 4.421454 8.664870 12.603473 6.928733 7.922378 46 H 4.892310 7.451848 10.081757 3.977625 6.233314 47 H 6.760438 10.823900 14.448629 8.405989 9.670322 48 H 7.097879 9.900848 12.327838 6.218331 8.362460 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589551 10.926556 13.013875 0.000000 10 C 3.206088 2.955353 4.401926 10.343935 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578117 2.420345 3.594050 10.431932 1.543457 13 C 4.636084 3.281086 4.147203 11.760137 1.526418 14 C 2.980691 5.377076 6.881297 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074043 4.245448 12.876849 2.557954 17 C 5.434106 3.598616 4.517769 12.113387 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389743 19 C 6.826807 4.960224 4.705505 14.159704 3.846174 20 C 6.768899 4.565715 4.953680 13.457305 3.829718 21 C 6.083194 2.197313 1.321075 12.483406 3.520755 22 C 2.309340 6.452532 7.902720 7.752305 4.739249 23 C 7.345140 5.140579 5.021295 14.397174 4.310287 24 C 2.448477 6.838346 8.750736 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076854 4.057656 26 C 3.734517 7.966553 9.785662 4.820134 6.773420 27 C 2.820505 6.748516 8.843591 4.820528 5.594281 28 C 4.865262 8.865846 10.773478 3.501909 7.877766 29 C 4.201955 7.785014 9.922310 3.501764 6.885853 30 C 5.056009 8.788066 10.840006 2.586259 7.930612 31 C 6.448482 9.941438 12.018978 1.159561 9.250377 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017789 2.715225 4.196072 9.464394 2.150590 34 H 3.977650 3.295389 3.911183 11.033732 2.194109 35 H 2.727815 5.317392 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765733 10.959604 2.750763 37 H 3.219199 6.383880 7.831075 10.051033 3.485416 38 H 3.789998 2.022842 4.123777 9.716346 1.926985 39 H 5.191647 3.547493 4.891106 11.394707 2.708172 40 H 7.568695 5.763563 5.187533 15.010756 4.704404 41 H 7.498560 5.172981 5.592721 13.845711 4.699414 42 H 6.386677 3.221632 2.148601 13.040628 3.915748 43 H 3.348696 7.281810 8.626863 7.722536 5.747008 44 H 7.239498 2.096557 2.144253 12.324679 4.891244 45 H 4.094883 8.304380 9.957638 5.620082 7.044977 46 H 2.438863 6.064657 8.217549 5.637022 4.838419 47 H 5.828485 9.780679 11.619516 3.483735 8.844232 48 H 4.828515 7.984398 10.186825 3.483564 7.229425 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400563 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473609 6.137144 4.769675 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544050 6.993834 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148077 6.641886 8.275836 6.581765 4.716047 27 C 5.193601 5.854997 7.017611 5.293070 4.109040 28 C 7.334699 7.787182 9.377775 7.640224 5.960081 29 C 6.551963 7.125510 8.283530 6.557399 5.490748 30 C 7.512255 8.002900 9.385546 7.633567 6.287918 31 C 8.883954 9.332397 10.683359 8.931435 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230441 5.516701 43 H 4.933420 5.329701 7.130504 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011160 45 H 6.334651 6.773820 8.533735 6.910363 4.843382 46 H 4.539676 5.299208 6.185935 4.506539 3.701971 47 H 8.272090 8.666226 10.353248 8.623250 6.853544 48 H 7.011935 7.589911 8.540372 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182265 6.836474 4.138223 4.804117 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715180 1.466500 9.231235 9.083478 25 C 4.525716 4.135703 7.347299 5.119576 4.766333 26 C 9.090078 9.062553 2.502876 10.450996 10.430045 27 C 8.091654 7.500109 2.474411 9.379031 8.864364 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407500 8.662782 3.750552 10.676322 10.014030 30 C 10.429309 9.877547 4.258803 11.740244 11.245340 31 C 11.772171 11.092161 5.685481 13.067057 12.447782 32 H 2.762476 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557934 3.782473 4.044919 5.573190 4.940646 36 H 3.381487 2.936556 5.318356 4.156435 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353146 4.695440 7.065717 4.017385 5.210515 43 H 7.544017 8.250233 2.210283 8.889650 9.512394 44 H 5.393261 4.648684 8.085242 5.858487 5.160904 45 H 9.206343 9.448692 2.733146 10.574238 10.794314 46 H 7.338007 6.552443 2.660211 8.576769 7.901047 47 H 11.206769 11.074438 4.640931 12.568368 12.452175 48 H 9.750040 8.750471 4.615133 10.960442 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896159 2.531850 9.738072 0.000000 25 C 2.087129 7.657140 5.202365 8.122362 0.000000 26 C 8.912040 3.017937 11.033322 1.399094 9.211220 27 C 8.140910 3.764918 9.692014 1.398718 8.031310 28 C 9.995269 4.397661 12.129704 2.417545 10.091992 29 C 9.311871 4.943819 10.918179 2.418289 9.023360 30 C 10.180732 5.202235 12.081984 2.792497 10.010050 31 C 11.435961 6.605465 13.346886 4.219194 11.123309 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780928 6.088336 4.661779 3.880025 34 H 2.642349 4.406192 5.187508 5.937275 4.126708 35 H 6.316050 4.846362 5.701782 4.825975 6.494118 36 H 5.972494 5.788608 4.296802 6.344105 6.424785 37 H 6.863833 4.692760 5.909633 5.329518 7.510077 38 H 3.744432 5.590378 5.040450 5.599350 3.221510 39 H 4.668133 7.182936 3.363000 7.318862 4.213468 40 H 4.589899 8.502858 2.156405 9.959572 5.817652 41 H 5.635230 9.353977 2.137014 9.740746 5.274193 42 H 1.077115 6.822268 4.895852 8.238246 3.143541 43 H 7.510261 1.076282 9.768352 2.937915 8.440975 44 H 3.128000 8.504370 5.727432 8.732382 1.077059 45 H 9.000795 2.719395 11.276773 2.156605 9.518221 46 H 7.564365 4.027193 8.791871 2.139453 7.352780 47 H 10.826389 5.055564 13.115516 3.397027 10.980844 48 H 9.685467 5.882179 11.069336 3.398071 9.184540 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492606 8.367419 33 H 5.702851 5.015427 6.812546 6.246642 7.051475 34 H 6.926124 6.455693 8.163730 7.767694 8.539655 35 H 6.178023 4.575540 7.103502 5.757195 6.927189 36 H 7.653867 6.268809 8.694714 7.498284 8.630454 37 H 6.516990 5.459080 7.590382 6.699676 7.673572 38 H 6.893172 5.304346 7.759154 6.382686 7.540151 39 H 8.694833 6.926199 9.576348 7.996844 9.269792 40 H 11.122587 10.212816 12.353142 11.537404 12.547650 41 H 11.112824 9.388597 12.037279 10.458539 11.743525 42 H 9.189150 8.637043 10.351269 9.863096 10.662405 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824049 8.501865 10.603484 9.386227 10.405840 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369718 3.318823 0.000000 34 H 9.909629 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970906 2.478217 4.894753 4.821676 1.768294 38 H 8.712974 4.021778 2.544818 3.482210 3.454301 39 H 10.416273 4.278371 4.487962 4.651815 3.448695 40 H 13.900903 4.516143 6.118426 4.701626 6.456241 41 H 12.881478 5.765938 6.551650 6.204200 5.486981 42 H 11.963619 4.685915 3.630384 2.540570 6.708077 43 H 6.614388 5.154724 4.596227 5.166092 5.904495 44 H 11.431834 6.842611 4.767203 5.174685 7.102910 45 H 4.570296 6.834548 5.859211 6.894230 6.664306 46 H 4.584629 5.546048 4.577475 5.998504 3.685787 47 H 2.667699 8.937587 7.673785 8.976714 8.130977 48 H 2.667345 8.015181 6.766030 8.330089 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061475 4.608892 2.381230 0.000000 40 H 4.977976 6.181913 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337569 4.233709 43 H 6.830312 5.665795 6.565460 8.234398 9.341079 44 H 7.102100 8.264603 3.738404 4.569296 6.585288 45 H 7.989376 6.769396 7.382090 9.192570 11.158781 46 H 5.410885 4.803491 4.448936 5.924407 9.460408 47 H 9.689953 8.521309 8.766952 10.624890 13.251723 48 H 7.718223 7.075968 6.508005 7.980979 11.877220 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468515 4.156261 9.291881 0.000000 45 H 11.550456 9.158617 2.244488 10.208168 0.000000 46 H 8.378191 8.119710 4.776440 7.795964 4.282052 47 H 13.082086 11.137559 4.688977 11.499925 2.448326 48 H 10.401971 10.321737 6.323696 9.439366 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199135238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800971981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2802 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2382 893. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000706 -0.000003216 -0.000002086 2 9 0.000000397 -0.000003338 -0.000000855 3 9 0.000000103 -0.000000000 -0.000000522 4 8 -0.000000232 0.000001404 0.000000636 5 7 -0.000000605 -0.000001680 0.000002914 6 7 0.000000260 0.000000191 -0.000001430 7 7 -0.000000670 -0.000000086 0.000004137 8 7 -0.000000911 -0.000002053 0.000005310 9 7 -0.000000500 0.000004784 0.000000416 10 6 -0.000000016 -0.000000300 0.000000032 11 6 0.000000436 -0.000000601 -0.000001846 12 6 -0.000000201 -0.000001790 0.000001351 13 6 -0.000000010 -0.000000236 -0.000000181 14 6 0.000000601 0.000000999 -0.000003125 15 6 0.000000385 -0.000001103 -0.000001679 16 6 0.000000260 -0.000001744 -0.000000544 17 6 -0.000000086 0.000001402 0.000000224 18 6 0.000000364 -0.000000706 -0.000001234 19 6 0.000000313 -0.000001716 -0.000000649 20 6 -0.000000101 0.000001506 0.000000019 21 6 -0.000000585 -0.000003029 0.000003588 22 6 0.000000534 -0.000002473 -0.000001624 23 6 0.000000071 -0.000000064 -0.000000436 24 6 0.000000252 0.000000507 -0.000000938 25 6 -0.000001208 -0.000000783 0.000004949 26 6 0.000000202 -0.000000177 -0.000001020 27 6 -0.000000066 0.000002314 -0.000000598 28 6 0.000000016 0.000000880 -0.000000456 29 6 -0.000000314 0.000003426 -0.000000346 30 6 -0.000000226 0.000002714 -0.000000251 31 6 0.000000092 0.000004035 -0.000000098 32 1 0.000000652 -0.000001810 -0.000002383 33 1 -0.000000254 -0.000001637 0.000001653 34 1 0.000000049 -0.000003168 0.000000766 35 1 0.000000412 0.000002196 -0.000002583 36 1 0.000000609 0.000001335 -0.000003183 37 1 0.000000911 0.000000726 -0.000004421 38 1 -0.000000497 0.000001428 0.000001891 39 1 -0.000000288 0.000002605 0.000000478 40 1 0.000000404 -0.000002935 -0.000001013 41 1 -0.000000245 0.000002765 0.000000234 42 1 -0.000000388 -0.000004175 0.000003055 43 1 0.000000569 -0.000003403 -0.000001730 44 1 -0.000001385 0.000000467 0.000006200 45 1 0.000000407 -0.000001565 -0.000001384 46 1 -0.000000068 0.000002846 -0.000000559 47 1 0.000000167 0.000000403 -0.000000720 48 1 -0.000000315 0.000004856 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000053 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= 1.82D-12 DEPred=-5.32D-12 R=-3.42D-01 Trust test=-3.42D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.31988613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 -0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31001 D8 3.02674 -0.00000 0.00000 -0.00001 -0.00001 3.02673 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 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0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.355039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564541 2.599837 2 9 0 -3.557522 -0.954981 1.730053 3 9 0 -6.923278 -0.957161 -1.512514 4 8 0 -0.782783 0.322852 -1.210372 5 7 0 -2.190318 1.985949 0.815422 6 7 0 1.565145 -1.041404 0.233788 7 7 0 -1.982462 2.729219 -0.292456 8 7 0 -3.806103 3.454685 0.810846 9 7 0 8.666814 0.761320 -1.745559 10 6 0 -1.503949 -0.181635 -0.113380 11 6 0 -0.863042 -1.543061 0.272750 12 6 0 -1.380807 0.813992 1.059575 13 6 0 -2.968590 -0.394116 -0.487055 14 6 0 -0.774469 -2.470782 -0.935644 15 6 0 0.493392 -1.361054 0.887089 16 6 0 -3.929601 -0.773000 0.443067 17 6 0 -3.407210 -0.213498 -1.795956 18 6 0 2.658292 -0.932635 1.062047 19 6 0 -5.260552 -0.968910 0.133976 20 6 0 -4.733964 -0.399588 -2.159412 21 6 0 -3.286118 2.421684 1.449408 22 6 0 2.398954 -1.179831 2.382893 23 6 0 -5.637167 -0.774498 -1.182771 24 6 0 3.955675 -0.572923 0.480645 25 6 0 -2.976487 3.597022 -0.247299 26 6 0 5.120960 -0.529003 1.253722 27 6 0 4.036788 -0.265094 -0.881366 28 6 0 6.332989 -0.185514 0.687575 29 6 0 5.244123 0.079017 -1.459201 30 6 0 6.400932 0.120990 -0.675748 31 6 0 7.650922 0.474416 -1.265735 32 1 0 -1.516421 -1.984726 1.025775 33 1 0 -0.338454 1.115718 1.145006 34 1 0 -1.705071 0.377078 1.998847 35 1 0 -0.101378 -2.047742 -1.676952 36 1 0 -1.756106 -2.607110 -1.386242 37 1 0 -0.393846 -3.444472 -0.632695 38 1 0 -1.026630 1.259013 -1.300803 39 1 0 -2.679436 0.074256 -2.539683 40 1 0 -5.971770 -1.258473 0.891812 41 1 0 -5.066951 -0.258598 -3.176644 42 1 0 -3.653582 1.968065 2.354603 43 1 0 3.073659 -1.158531 3.221166 44 1 0 -3.098471 4.356341 -1.001362 45 1 0 5.086117 -0.769441 2.306687 46 1 0 3.136963 -0.299149 -1.476910 47 1 0 7.227878 -0.155250 1.291838 48 1 0 5.297901 0.315921 -2.511891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941235 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337415 8.666602 3.075639 4.858669 7 N 5.852325 4.488282 6.284075 2.841197 1.350203 8 N 7.008605 4.511307 5.880406 4.799392 2.183568 9 N 9.328523 12.824194 15.686251 9.474892 11.222106 10 C 3.786701 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119261 6.344833 2.384895 3.809208 12 C 3.543421 2.883903 6.361731 2.398230 1.445130 13 C 4.970080 2.361563 4.124093 2.411427 2.822563 14 C 3.954068 4.141132 6.358591 2.807122 4.993326 15 C 1.743285 4.157570 7.805653 2.977164 4.290672 16 C 5.210122 1.351995 3.580547 3.719840 3.282614 17 C 6.196995 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251646 9.921465 4.310584 5.664625 19 C 6.520854 2.334088 2.340026 4.850395 4.315310 20 C 7.351498 4.101269 2.349992 4.127278 4.583727 21 C 5.785894 3.399159 5.780874 4.212625 1.338873 22 C 1.710329 5.996362 10.105829 5.029220 5.791420 23 C 7.462253 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625951 11.066705 5.110278 6.665818 25 C 6.972055 4.996824 6.157801 4.057097 2.083985 26 C 4.692450 8.701977 12.365236 6.453805 7.744151 27 C 4.963109 8.060335 11.000016 4.866435 6.835432 28 C 6.063482 9.975021 13.459734 7.382063 8.796497 29 C 6.277299 9.418569 12.211558 6.036967 8.005074 30 C 6.748449 10.301282 13.393923 7.206410 8.916907 31 C 8.171241 11.689616 14.646420 8.435249 10.171821 32 H 2.788485 2.392170 6.060768 3.295981 4.032945 33 H 3.236934 3.872012 7.397240 2.524652 2.072517 34 H 3.184639 2.297435 6.429583 3.339557 2.055341 35 H 4.386746 4.974610 6.910479 2.510324 5.181338 36 H 4.820735 3.960546 5.425674 3.092405 5.111952 37 H 3.909489 4.667868 7.042320 3.831150 5.900324 38 H 5.131463 4.526949 6.302913 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892369 40 H 6.938875 2.573587 2.603255 5.817676 4.983121 41 H 8.298855 5.180637 2.589067 4.749569 5.408290 42 H 5.648128 2.990566 5.848286 4.863872 2.123803 43 H 2.442526 6.799810 11.062867 6.058479 6.586715 44 H 7.925296 5.990116 6.566866 4.655655 3.121571 45 H 4.421451 8.664839 12.603456 6.928694 7.922282 46 H 4.892316 7.451903 10.081801 3.977731 6.233489 47 H 6.760435 10.823884 14.448622 8.405970 9.670270 48 H 7.097883 9.900899 12.327884 6.218418 8.362621 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589554 10.926629 13.013958 0.000000 10 C 3.206098 2.955353 4.401924 10.343965 0.000000 11 C 2.479772 4.452520 5.824828 10.010090 1.553492 12 C 3.578135 2.420345 3.594049 10.431981 1.543457 13 C 4.636092 3.281088 4.147198 11.760166 1.526418 14 C 2.980685 5.377076 6.881293 10.012006 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074050 4.245449 12.876874 2.557954 17 C 5.434115 3.598611 4.517754 12.113417 2.540567 18 C 1.375797 6.064689 7.816655 6.845032 4.389748 19 C 6.826812 4.960229 4.705504 14.159728 3.846174 20 C 6.768907 4.565711 4.953663 13.457334 3.829719 21 C 6.083212 2.197313 1.321075 12.483478 3.520753 22 C 2.309340 6.452516 7.902709 7.752306 4.739243 23 C 7.345146 5.140580 5.021285 14.397200 4.310287 24 C 2.448479 6.838370 8.750764 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076939 4.057653 26 C 3.734521 7.966510 9.785621 4.820135 6.773408 27 C 2.820504 6.748637 8.843714 4.820529 5.594331 28 C 4.865266 8.865826 10.773460 3.501910 7.877763 29 C 4.201956 7.785140 9.922442 3.501764 6.885903 30 C 5.056012 8.788121 10.840067 2.586259 7.930636 31 C 6.448485 9.941504 12.019052 1.159561 9.250405 32 H 3.318606 4.916930 5.905594 10.905014 2.132831 33 H 3.017811 2.715225 4.196073 9.464450 2.150591 34 H 3.977667 3.295388 3.911183 11.033776 2.194108 35 H 2.727809 5.317393 7.084549 9.207428 2.809683 36 H 4.013308 5.451973 6.765726 10.959594 2.750762 37 H 3.219188 6.383880 7.831071 10.051006 3.485415 38 H 3.790010 2.022841 4.123774 9.716397 1.926985 39 H 5.191657 3.547483 4.891086 11.394740 2.708172 40 H 7.568699 5.763571 5.187536 15.010778 4.704404 41 H 7.498568 5.172974 5.592699 13.845741 4.699414 42 H 6.386695 3.221632 2.148601 13.040695 3.915746 43 H 3.348696 7.281792 8.626850 7.722537 5.747001 44 H 7.239514 2.096557 2.144254 12.324770 4.891241 45 H 4.094890 8.304275 9.957528 5.620082 7.044943 46 H 2.438861 6.064855 8.217742 5.637022 4.838501 47 H 5.828490 9.780620 11.619455 3.483736 8.844215 48 H 4.828515 7.984585 10.187017 3.483564 7.229495 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839031 4.483952 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400572 5.861017 4.259168 2.213809 19 C 4.437004 4.368970 2.443186 4.850222 5.816256 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793226 2.523263 3.432119 5.994420 5.376803 22 C 3.901955 4.473599 6.137139 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497086 24 C 4.919799 5.544072 6.993845 5.289802 3.574039 25 C 5.581895 3.464010 3.998340 6.491605 6.157062 26 C 6.148081 6.641860 8.275827 6.581786 4.716049 27 C 5.193603 5.855084 7.017652 5.293033 4.109041 28 C 7.334703 7.787172 9.377774 7.640239 5.960084 29 C 6.551966 7.125596 8.283573 6.557365 5.490750 30 C 7.512259 8.002940 9.385568 7.633558 6.287921 31 C 8.883959 9.332443 10.683385 8.931425 7.696352 32 H 1.090421 2.802206 2.632013 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169196 2.625431 34 H 2.715760 1.085484 2.893256 4.193752 3.015020 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994394 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641031 6.465978 41 H 5.587577 5.716962 3.413997 5.323649 6.974722 42 H 4.944616 2.859107 3.758209 6.230440 5.516704 43 H 4.933420 5.329689 7.130498 5.814564 3.485213 44 H 6.436105 4.443655 4.779981 7.212136 7.011158 45 H 6.334657 6.773747 8.533708 6.910408 4.843386 46 H 4.539677 5.299347 6.186001 4.506468 3.701973 47 H 8.272094 8.666189 10.353235 8.623278 6.853546 48 H 7.011937 7.590032 8.540433 6.864688 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743565 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749425 1.388166 8.081299 2.420960 0.000000 21 C 3.410688 4.182252 6.836485 4.138221 4.804103 22 C 6.631669 7.218595 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887903 7.715192 1.466500 9.231243 9.083489 25 C 4.525718 4.135689 7.347307 5.119576 4.766318 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091690 7.500150 2.474412 9.379063 8.864399 28 C 10.282299 10.051875 3.768530 11.633159 11.429287 29 C 9.407538 8.662825 3.750554 10.676356 10.014069 30 C 10.429328 9.877571 4.258804 11.740262 11.245362 31 C 11.772194 11.092188 5.685482 13.067079 12.447808 32 H 2.762474 3.830731 4.305397 3.980667 4.796943 33 H 4.117804 4.453464 3.630857 5.440121 5.704020 34 H 2.948163 4.200785 4.651008 4.234487 5.202742 35 H 4.557931 3.782478 4.044918 5.573187 4.940651 36 H 3.381480 2.936561 5.318355 4.156429 3.786632 37 H 4.560218 4.568669 4.300817 5.513712 5.517137 38 H 3.949354 2.842644 4.895409 4.994830 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353147 4.695429 7.065729 4.017382 5.210502 43 H 7.544011 8.250228 2.210283 8.889644 9.512391 44 H 5.393263 4.648669 8.085249 5.858488 5.160889 45 H 9.206316 9.448670 2.733147 10.574216 10.794296 46 H 7.338063 6.552506 2.660213 8.576818 7.901101 47 H 11.206755 11.074429 4.640932 12.568357 12.452168 48 H 9.750093 8.750532 4.615134 10.960490 10.063524 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761447 8.800994 0.000000 24 C 7.896186 2.531850 9.738081 0.000000 25 C 2.087128 7.657127 5.202357 8.122390 0.000000 26 C 8.912004 3.017933 11.033316 1.399095 9.211178 27 C 8.141022 3.764921 9.692046 1.398718 8.031438 28 C 9.995254 4.397659 12.129705 2.417546 10.091973 29 C 9.311988 4.943822 10.918213 2.418290 9.023497 30 C 10.180787 5.202235 12.082004 2.792498 10.010113 31 C 11.436026 6.605466 13.346909 4.219195 11.123385 32 H 4.767362 4.221349 4.829377 5.677516 5.908335 33 H 3.238354 3.780914 6.088336 4.661805 3.880026 34 H 2.642349 4.406185 5.187505 5.937296 4.126707 35 H 6.316048 4.846367 5.701783 4.825972 6.494114 36 H 5.972488 5.788612 4.296801 6.344102 6.424778 37 H 6.863831 4.692771 5.909633 5.329508 7.510073 38 H 3.744429 5.590366 5.040452 5.599367 3.221506 39 H 4.668118 7.182933 3.363000 7.318875 4.213448 40 H 4.589901 8.502854 2.156405 9.959579 5.817656 41 H 5.635213 9.353975 2.137014 9.740757 5.274173 42 H 1.077115 6.822261 4.895843 8.238273 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440959 44 H 3.128000 8.504355 5.727425 8.732409 1.077059 45 H 9.000696 2.719389 11.276754 2.156606 9.518111 46 H 7.564539 4.027199 8.791919 2.139454 7.352984 47 H 10.826336 5.055559 13.115508 3.397028 10.980781 48 H 9.685635 5.882183 11.069386 3.398071 9.184743 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367419 33 H 5.702817 5.015532 6.812532 6.246744 7.051521 34 H 6.926102 6.455769 8.163721 7.767769 8.539691 35 H 6.178045 4.575501 7.103518 5.757161 6.927182 36 H 7.653887 6.268777 8.694729 7.498254 8.630447 37 H 6.517025 5.459011 7.590404 6.699611 7.673551 38 H 6.893146 5.304435 7.759143 6.382775 7.540190 39 H 8.694828 6.926243 9.576351 7.996891 9.269818 40 H 11.122580 10.212845 12.353140 11.537435 12.547667 41 H 11.112821 9.388632 12.037283 10.458578 11.743548 42 H 9.189118 8.637146 10.351256 9.863202 10.662456 43 H 2.908364 4.307739 4.241353 5.305495 5.281464 44 H 9.824004 8.501999 10.603462 9.386373 10.405906 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369771 3.318822 0.000000 34 H 9.909670 2.561362 1.772647 0.000000 35 H 8.162631 3.051402 4.245837 4.686479 0.000000 36 H 9.899621 2.502526 4.719789 4.512960 1.770743 37 H 8.970881 2.478216 4.894755 4.821676 1.768294 38 H 8.713020 4.021778 2.544818 3.482209 3.454303 39 H 10.416303 4.278376 4.487959 4.651811 3.448705 40 H 13.900923 4.516141 6.118427 4.701625 6.456237 41 H 12.881505 5.765944 6.551648 6.204195 5.486987 42 H 11.963680 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596212 5.166083 5.904500 44 H 11.431915 6.842609 4.767204 5.174684 7.102906 45 H 4.570295 6.834557 5.859121 6.894164 6.664349 46 H 4.584629 5.546042 4.577643 5.998622 3.685709 47 H 2.667700 8.937591 7.673741 8.976682 8.131005 48 H 2.667346 8.015176 6.766171 8.330193 5.952835 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792656 0.000000 39 H 3.061484 4.608901 2.381227 0.000000 40 H 4.977969 6.181905 5.966549 4.938703 0.000000 41 H 4.436524 6.201563 4.705966 2.493339 4.286114 42 H 6.206977 6.988947 4.556931 5.337556 4.233710 43 H 6.830316 5.665806 6.565446 8.234394 9.341074 44 H 7.102093 8.264599 3.738400 4.569275 6.585293 45 H 7.989416 6.769472 7.382024 9.192549 11.158759 46 H 5.410826 4.803370 4.449089 5.924477 9.460453 47 H 9.689980 8.521355 8.766917 10.624882 13.251711 48 H 7.718175 7.075869 6.508137 7.981046 11.877264 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392852 7.468756 0.000000 44 H 5.468494 4.156261 9.291865 0.000000 45 H 11.550441 9.158525 2.244471 10.208052 0.000000 46 H 8.378243 8.119868 4.776448 7.796177 4.282053 47 H 13.082081 11.137510 4.688968 11.499857 2.448324 48 H 10.402026 10.321889 6.323702 9.439585 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189873198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791709925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2373 716. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 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 0.000000657 -0.000003208 -0.000001939 2 9 0.000000404 -0.000003350 -0.000000789 3 9 0.000000081 -0.000000001 -0.000000559 4 8 -0.000000223 0.000001354 0.000000634 5 7 -0.000000639 -0.000001691 0.000003140 6 7 0.000000186 0.000000055 -0.000001443 7 7 -0.000001099 -0.000000458 0.000003669 8 7 -0.000001115 -0.000002432 0.000004919 9 7 -0.000000364 0.000004880 0.000000367 10 6 -0.000000006 -0.000000261 0.000000061 11 6 0.000000512 -0.000000740 -0.000001912 12 6 -0.000000072 -0.000001881 0.000001358 13 6 0.000000086 -0.000000215 -0.000000016 14 6 0.000000597 0.000001093 -0.000003018 15 6 0.000000525 -0.000001017 -0.000001800 16 6 0.000000308 -0.000001685 -0.000000625 17 6 -0.000000177 0.000001393 0.000000075 18 6 0.000000363 -0.000000552 -0.000001391 19 6 0.000000143 -0.000001719 -0.000000764 20 6 -0.000000054 0.000001513 -0.000000005 21 6 -0.000000516 -0.000002778 0.000003705 22 6 0.000000474 -0.000002567 -0.000001653 23 6 0.000000145 -0.000000079 -0.000000260 24 6 0.000000151 0.000000525 -0.000001052 25 6 -0.000000789 -0.000000119 0.000005411 26 6 0.000000246 -0.000000206 -0.000001012 27 6 0.000000003 0.000002337 -0.000000505 28 6 0.000000160 0.000000967 -0.000000903 29 6 -0.000000030 0.000003493 -0.000000191 30 6 -0.000000101 0.000002776 -0.000000238 31 6 -0.000000513 0.000003767 0.000000175 32 1 0.000000606 -0.000001809 -0.000002368 33 1 -0.000000248 -0.000001620 0.000001636 34 1 0.000000052 -0.000003135 0.000000805 35 1 0.000000408 0.000002194 -0.000002590 36 1 0.000000603 0.000001324 -0.000003191 37 1 0.000000923 0.000000722 -0.000004431 38 1 -0.000000509 0.000001443 0.000001895 39 1 -0.000000276 0.000002599 0.000000453 40 1 0.000000439 -0.000002921 -0.000001006 41 1 -0.000000231 0.000002751 0.000000247 42 1 -0.000000375 -0.000004230 0.000003024 43 1 0.000000624 -0.000003436 -0.000001655 44 1 -0.000001403 0.000000421 0.000006211 45 1 0.000000384 -0.000001620 -0.000001328 46 1 -0.000000094 0.000002883 -0.000000554 47 1 0.000000112 0.000000354 -0.000000723 48 1 -0.000000359 0.000004883 0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000047 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= 6.46D-11 DEPred=-4.36D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.30016856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68831 0.31169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 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2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.158931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564552 2.599840 2 9 0 -3.557522 -0.954965 1.730058 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782782 0.322840 -1.210377 5 7 0 -2.190310 1.985951 0.815410 6 7 0 1.565142 -1.041407 0.233791 7 7 0 -1.982456 2.729214 -0.292473 8 7 0 -3.806089 3.454694 0.810832 9 7 0 8.666803 0.761348 -1.745554 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543065 0.272755 12 6 0 -1.380801 0.813993 1.059567 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774473 -2.470792 -0.935635 15 6 0 0.493390 -1.361059 0.887093 16 6 0 -3.929601 -0.772993 0.443071 17 6 0 -3.407209 -0.213510 -1.795957 18 6 0 2.658290 -0.932640 1.062050 19 6 0 -5.260553 -0.968901 0.133982 20 6 0 -4.733964 -0.399600 -2.159411 21 6 0 -3.286106 2.421693 1.449398 22 6 0 2.398954 -1.179841 2.382895 23 6 0 -5.637168 -0.774500 -1.182766 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976474 3.597024 -0.247314 26 6 0 5.120964 -0.529038 1.253717 27 6 0 4.036775 -0.265054 -0.881355 28 6 0 6.332991 -0.185542 0.687570 29 6 0 5.244109 0.079064 -1.459189 30 6 0 6.400925 0.121004 -0.675745 31 6 0 7.650912 0.474437 -1.265731 32 1 0 -1.516425 -1.984725 1.025782 33 1 0 -0.338447 1.115718 1.144994 34 1 0 -1.705064 0.377085 1.998843 35 1 0 -0.101382 -2.047757 -1.676945 36 1 0 -1.756111 -2.607121 -1.386232 37 1 0 -0.393851 -3.444481 -0.632681 38 1 0 -1.026627 1.259000 -1.300813 39 1 0 -2.679435 0.074235 -2.539687 40 1 0 -5.971772 -1.258456 0.891820 41 1 0 -5.066951 -0.258617 -3.176644 42 1 0 -3.653569 1.968080 2.354595 43 1 0 3.073660 -1.158543 3.221168 44 1 0 -3.098458 4.356340 -1.001381 45 1 0 5.086127 -0.769510 2.306674 46 1 0 3.136945 -0.299084 -1.476891 47 1 0 7.227886 -0.155305 1.291825 48 1 0 5.297880 0.316000 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858662 7 N 5.852336 4.488277 6.284074 2.841198 1.350203 8 N 7.008614 4.511302 5.880413 4.799395 2.183568 9 N 9.328523 12.824185 15.686244 9.474880 11.222081 10 C 3.786706 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520856 2.334088 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029225 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665808 25 C 6.972065 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701978 12.365236 6.453810 7.744159 27 C 4.963108 8.060323 11.000008 4.866416 6.835395 28 C 6.063483 9.975020 13.459734 7.382064 8.796498 29 C 6.277298 9.418557 12.211549 6.036948 8.005036 30 C 6.748448 10.301274 13.393917 7.206401 8.916888 31 C 8.171240 11.689608 14.646413 8.435238 10.171798 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236947 3.872011 7.397240 2.524652 2.072517 34 H 3.184647 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909481 4.667873 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648135 2.990562 5.848292 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925307 5.990113 6.566872 4.655659 3.121571 45 H 4.421452 8.664846 12.603460 6.928706 7.922309 46 H 4.892314 7.451885 10.081788 3.977698 6.233432 47 H 6.760436 10.823886 14.448624 8.405976 9.670282 48 H 7.097882 9.900882 12.327871 6.218391 8.362567 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589553 10.926603 13.013926 0.000000 10 C 3.206094 2.955353 4.401926 10.343954 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431961 1.543457 13 C 4.636089 3.281086 4.147201 11.760156 1.526418 14 C 2.980687 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245449 12.876865 2.557954 17 C 5.434112 3.598613 4.517763 12.113408 2.540567 18 C 1.375797 6.064688 7.816650 6.845032 4.389746 19 C 6.826810 4.960226 4.705506 14.159720 3.846174 20 C 6.768904 4.565712 4.953673 13.457326 3.829718 21 C 6.083204 2.197313 1.321075 12.483449 3.520755 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140579 5.021291 14.397192 4.310287 24 C 2.448479 6.838361 8.750752 5.378756 5.505762 25 C 6.509438 1.320305 1.352107 12.076907 4.057656 26 C 3.734519 7.966522 9.785629 4.820135 6.773411 27 C 2.820505 6.748597 8.843673 4.820529 5.594315 28 C 4.865265 8.865830 10.773461 3.501910 7.877763 29 C 4.201956 7.785098 9.922397 3.501764 6.885886 30 C 5.056011 8.788101 10.840043 2.586259 7.930628 31 C 6.448484 9.941480 12.019023 1.159561 9.250395 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017802 2.715225 4.196072 9.464427 2.150590 34 H 3.977659 3.295388 3.911183 11.033757 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451974 6.765731 10.959600 2.750763 37 H 3.219192 6.383880 7.831074 10.051017 3.485416 38 H 3.790007 2.022842 4.123776 9.716380 1.926985 39 H 5.191654 3.547487 4.891097 11.394731 2.708173 40 H 7.568697 5.763567 5.187535 15.010770 4.704404 41 H 7.498566 5.172977 5.592711 13.845734 4.699414 42 H 6.386687 3.221632 2.148601 13.040667 3.915747 43 H 3.348696 7.281801 8.626854 7.722536 5.747003 44 H 7.239509 2.096557 2.144254 12.324737 4.891244 45 H 4.094888 8.304306 9.957558 5.620081 7.044952 46 H 2.438862 6.064792 8.217679 5.637022 4.838475 47 H 5.828488 9.780636 11.619469 3.483735 8.844219 48 H 4.828515 7.984524 10.186953 3.483564 7.229472 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544062 6.993841 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641865 8.275829 6.581781 4.716048 27 C 5.193603 5.855054 7.017639 5.293046 4.109041 28 C 7.334702 7.787171 9.377773 7.640235 5.960083 29 C 6.551965 7.125565 8.283559 6.557378 5.490749 30 C 7.512258 8.002924 9.385560 7.633563 6.287920 31 C 8.883957 9.332424 10.683376 8.931430 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011160 45 H 6.334655 6.773767 8.533715 6.910395 4.843385 46 H 4.539677 5.299301 6.185981 4.506492 3.701973 47 H 8.272093 8.666197 10.353238 8.623271 6.853545 48 H 7.011937 7.589990 8.540414 6.864707 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836479 4.138223 4.804111 22 C 6.631670 7.218596 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715188 1.466500 9.231239 9.083486 25 C 4.525718 4.135698 7.347303 5.119577 4.766328 26 C 9.090070 9.062549 2.502876 10.450989 10.430042 27 C 8.091678 7.500138 2.474412 9.379053 8.864389 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429321 9.877564 4.258804 11.740256 11.245356 31 C 11.772186 11.092180 5.685482 13.067071 12.447801 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782476 4.044919 5.573189 4.940649 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300817 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065722 4.017385 5.210509 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393264 4.648678 8.085247 5.858489 5.160898 45 H 9.206323 9.448677 2.733147 10.574221 10.794301 46 H 7.338046 6.552487 2.660212 8.576803 7.901085 47 H 11.206758 11.074432 4.640932 12.568359 12.452170 48 H 9.750077 8.750514 4.615134 10.960476 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896173 2.531850 9.738078 0.000000 25 C 2.087129 7.657132 5.202363 8.122379 0.000000 26 C 8.912010 3.017934 11.033317 1.399095 9.211188 27 C 8.140984 3.764920 9.692036 1.398718 8.031396 28 C 9.995253 4.397659 12.129704 2.417545 10.091975 29 C 9.311947 4.943821 10.918203 2.418290 9.023451 30 C 10.180765 5.202235 12.081998 2.792497 10.010089 31 C 11.436000 6.605466 13.346902 4.219195 11.123357 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661794 3.880025 34 H 2.642349 4.406186 5.187507 5.937285 4.126708 35 H 6.316049 4.846366 5.701783 4.825974 6.494117 36 H 5.972492 5.788610 4.296802 6.344104 6.424783 37 H 6.863833 4.692767 5.909633 5.329512 7.510076 38 H 3.744431 5.590372 5.040451 5.599361 3.221509 39 H 4.668127 7.182935 3.363000 7.318871 4.213460 40 H 4.589901 8.502854 2.156405 9.959576 5.817656 41 H 5.635223 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822261 4.895848 8.238260 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504361 5.727430 8.732399 1.077059 45 H 9.000722 2.719390 11.276758 2.156605 9.518142 46 H 7.564482 4.027197 8.791905 2.139454 7.352919 47 H 10.826346 5.055560 13.115510 3.397028 10.980796 48 H 9.685578 5.882182 11.069372 3.398071 9.184676 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702824 5.015495 6.812532 6.246707 7.051502 34 H 6.926104 6.455741 8.163719 7.767741 8.539675 35 H 6.178040 4.575515 7.103515 5.757174 6.927187 36 H 7.653882 6.268789 8.694726 7.498265 8.630451 37 H 6.517015 5.459034 7.590399 6.699633 7.673560 38 H 6.893154 5.304407 7.759146 6.382747 7.540177 39 H 8.694830 6.926230 9.576350 7.996877 9.269811 40 H 11.122580 10.212836 12.353139 11.537425 12.547660 41 H 11.112823 9.388622 12.037282 10.458567 11.743542 42 H 9.189122 8.637110 10.351253 9.863164 10.662434 43 H 2.908366 4.307738 4.241355 5.305494 5.281464 44 H 9.824015 8.501955 10.603465 9.386325 10.405882 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318823 0.000000 34 H 9.909652 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713005 4.021778 2.544818 3.482209 3.454301 39 H 10.416295 4.278373 4.487960 4.651814 3.448700 40 H 13.900916 4.516141 6.118426 4.701626 6.456239 41 H 12.881498 5.765940 6.551649 6.204197 5.486984 42 H 11.963654 4.685915 3.630384 2.540571 6.708077 43 H 6.614387 5.154723 4.596219 5.166084 5.904498 44 H 11.431886 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859146 6.894180 6.664337 46 H 4.584628 5.546045 4.577587 5.998582 3.685735 47 H 2.667699 8.937590 7.673751 8.976686 8.130998 48 H 2.667345 8.015178 6.766122 8.330156 5.952855 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608896 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556933 5.337563 4.233711 43 H 6.830314 5.665801 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989405 6.769449 7.382045 9.192556 11.158764 46 H 5.410846 4.803410 4.449041 5.924456 9.460439 47 H 9.689973 8.521343 8.766927 10.624885 13.251713 48 H 7.718192 7.075902 6.508095 7.981026 11.877251 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468507 4.156261 9.291872 0.000000 45 H 11.550445 9.158548 2.244476 10.208085 0.000000 46 H 8.378229 8.119816 4.776446 7.796110 4.282053 47 H 13.082083 11.137518 4.688970 11.499874 2.448325 48 H 10.402011 10.321837 6.323700 9.439514 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192697111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794533875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000516 -0.000003241 -0.000001888 2 9 0.000000426 -0.000003354 -0.000000761 3 9 0.000000163 0.000000009 -0.000000514 4 8 -0.000000204 0.000001354 0.000000631 5 7 -0.000000420 -0.000001861 0.000002966 6 7 0.000000416 0.000000179 -0.000001191 7 7 -0.000000685 0.000000051 0.000003897 8 7 -0.000000677 -0.000002063 0.000005111 9 7 -0.000000386 0.000004829 0.000000368 10 6 0.000000061 -0.000000282 0.000000011 11 6 0.000000432 -0.000000662 -0.000001861 12 6 -0.000000120 -0.000001903 0.000001329 13 6 0.000000132 -0.000000189 -0.000000106 14 6 0.000000608 0.000001036 -0.000003097 15 6 0.000000598 -0.000001047 -0.000001858 16 6 0.000000132 -0.000001762 -0.000000514 17 6 -0.000000205 0.000001409 0.000000030 18 6 0.000000240 -0.000000635 -0.000001642 19 6 0.000000212 -0.000001709 -0.000000756 20 6 -0.000000136 0.000001488 0.000000065 21 6 -0.000000918 -0.000002736 0.000003561 22 6 0.000000616 -0.000002474 -0.000001732 23 6 0.000000112 -0.000000062 -0.000000400 24 6 0.000000116 0.000000496 -0.000000977 25 6 -0.000001407 -0.000000786 0.000005212 26 6 0.000000127 -0.000000197 -0.000001058 27 6 -0.000000061 0.000002301 -0.000000461 28 6 0.000000115 0.000000915 -0.000000604 29 6 -0.000000281 0.000003432 -0.000000267 30 6 -0.000000127 0.000002748 -0.000000278 31 6 -0.000000210 0.000003927 0.000000045 32 1 0.000000610 -0.000001820 -0.000002361 33 1 -0.000000230 -0.000001622 0.000001645 34 1 0.000000020 -0.000003174 0.000000821 35 1 0.000000412 0.000002199 -0.000002577 36 1 0.000000589 0.000001330 -0.000003191 37 1 0.000000912 0.000000725 -0.000004418 38 1 -0.000000525 0.000001452 0.000001907 39 1 -0.000000259 0.000002609 0.000000471 40 1 0.000000432 -0.000002926 -0.000001013 41 1 -0.000000224 0.000002760 0.000000254 42 1 -0.000000391 -0.000004253 0.000003122 43 1 0.000000613 -0.000003418 -0.000001644 44 1 -0.000001350 0.000000398 0.000006240 45 1 0.000000411 -0.000001590 -0.000001336 46 1 -0.000000031 0.000002863 -0.000000533 47 1 0.000000149 0.000000383 -0.000000714 48 1 -0.000000325 0.000004871 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000044 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= -1.05D-11 DEPred=-1.16D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.60372764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 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-0.00000 -3.13958 D102 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13455 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.806510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564542 2.599834 2 9 0 -3.557522 -0.954983 1.730052 3 9 0 -6.923279 -0.957159 -1.512513 4 8 0 -0.782784 0.322854 -1.210372 5 7 0 -2.190318 1.985948 0.815425 6 7 0 1.565145 -1.041405 0.233785 7 7 0 -1.982462 2.729220 -0.292452 8 7 0 -3.806102 3.454685 0.810852 9 7 0 8.666817 0.761318 -1.745556 10 6 0 -1.503950 -0.181635 -0.113380 11 6 0 -0.863042 -1.543061 0.272747 12 6 0 -1.380806 0.813990 1.059575 13 6 0 -2.968590 -0.394115 -0.487055 14 6 0 -0.774470 -2.470780 -0.935649 15 6 0 0.493392 -1.361056 0.887086 16 6 0 -3.929601 -0.773001 0.443067 17 6 0 -3.407211 -0.213495 -1.795956 18 6 0 2.658292 -0.932635 1.062045 19 6 0 -5.260553 -0.968910 0.133976 20 6 0 -4.733965 -0.399585 -2.159411 21 6 0 -3.286118 2.421682 1.449412 22 6 0 2.398953 -1.179832 2.382890 23 6 0 -5.637168 -0.774497 -1.182770 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976486 3.597023 -0.247292 26 6 0 5.120956 -0.528988 1.253725 27 6 0 4.036792 -0.265109 -0.881371 28 6 0 6.332986 -0.185500 0.687579 29 6 0 5.244128 0.079001 -1.459204 30 6 0 6.400933 0.120989 -0.675748 31 6 0 7.650924 0.474414 -1.265733 32 1 0 -1.516421 -1.984728 1.025772 33 1 0 -0.338453 1.115717 1.145006 34 1 0 -1.705070 0.377075 1.998848 35 1 0 -0.101380 -2.047739 -1.676957 36 1 0 -1.756107 -2.607109 -1.386246 37 1 0 -0.393846 -3.444471 -0.632702 38 1 0 -1.026631 1.259014 -1.300801 39 1 0 -2.679438 0.074259 -2.539683 40 1 0 -5.971770 -1.258474 0.891812 41 1 0 -5.066953 -0.258593 -3.176642 42 1 0 -3.653582 1.968062 2.354606 43 1 0 3.073658 -1.158534 3.221163 44 1 0 -3.098470 4.356344 -1.001354 45 1 0 5.086110 -0.769412 2.306693 46 1 0 3.136970 -0.299176 -1.476918 47 1 0 7.227873 -0.155223 1.291846 48 1 0 5.297909 0.315893 -2.511897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941232 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337415 8.666602 3.075640 4.858670 7 N 5.852322 4.488283 6.284076 2.841197 1.350203 8 N 7.008602 4.511308 5.880407 4.799393 2.183568 9 N 9.328523 12.824195 15.686254 9.474895 11.222108 10 C 3.786699 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543419 2.883903 6.361730 2.398230 1.445131 13 C 4.970078 2.361563 4.124093 2.411427 2.822563 14 C 3.954069 4.141133 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805653 2.977164 4.290672 16 C 5.210120 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251645 9.921464 4.310584 5.664624 19 C 6.520853 2.334088 2.340026 4.850395 4.315310 20 C 7.351497 4.101269 2.349992 4.127278 4.583727 21 C 5.785891 3.399160 5.780874 4.212625 1.338874 22 C 1.710329 5.996361 10.105828 5.029219 5.791417 23 C 7.462251 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066705 5.110278 6.665818 25 C 6.972052 4.996825 6.157803 4.057097 2.083985 26 C 4.692449 8.701973 12.365234 6.453802 7.744142 27 C 4.963110 8.060338 11.000020 4.866442 6.835442 28 C 6.063482 9.975019 13.459734 7.382061 8.796490 29 C 6.277299 9.418573 12.211563 6.036973 8.005084 30 C 6.748449 10.301282 13.393925 7.206412 8.916909 31 C 8.171241 11.689617 14.646422 8.435251 10.171823 32 H 2.788484 2.392170 6.060767 3.295981 4.032945 33 H 3.236931 3.872012 7.397240 2.524652 2.072517 34 H 3.184636 2.297435 6.429583 3.339557 2.055341 35 H 4.386747 4.974610 6.910479 2.510324 5.181337 36 H 4.820736 3.960546 5.425674 3.092405 5.111953 37 H 3.909490 4.667869 7.042321 3.831150 5.900324 38 H 5.131461 4.526949 6.302913 0.971615 2.522105 39 H 6.390483 4.478952 4.486545 2.329412 3.892369 40 H 6.938874 2.573587 2.603255 5.817676 4.983120 41 H 8.298854 5.180637 2.589067 4.749569 5.408289 42 H 5.648126 2.990566 5.848285 4.863872 2.123803 43 H 2.442526 6.799808 11.062865 6.058478 6.586713 44 H 7.925293 5.990117 6.566869 4.655656 3.121571 45 H 4.421450 8.664832 12.603453 6.928688 7.922266 46 H 4.892317 7.451910 10.081807 3.977743 6.233508 47 H 6.760434 10.823879 14.448620 8.405966 9.670259 48 H 7.097883 9.900905 12.327890 6.218428 8.362637 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589555 10.926632 13.013960 0.000000 10 C 3.206099 2.955354 4.401925 10.343967 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578135 2.420345 3.594050 10.431983 1.543457 13 C 4.636092 3.281088 4.147199 11.760168 1.526418 14 C 2.980685 5.377076 6.881294 10.012008 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505276 4.074050 4.245450 12.876876 2.557954 17 C 5.434115 3.598611 4.517755 12.113421 2.540567 18 C 1.375796 6.064688 7.816654 6.845032 4.389747 19 C 6.826812 4.960230 4.705506 14.159730 3.846174 20 C 6.768907 4.565711 4.953665 13.457337 3.829719 21 C 6.083212 2.197314 1.321075 12.483480 3.520753 22 C 2.309340 6.452514 7.902706 7.752306 4.739242 23 C 7.345147 5.140581 5.021286 14.397203 4.310287 24 C 2.448479 6.838370 8.750763 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076942 4.057654 26 C 3.734521 7.966501 9.785610 4.820135 6.773405 27 C 2.820505 6.748648 8.843725 4.820529 5.594336 28 C 4.865266 8.865818 10.773451 3.501910 7.877761 29 C 4.201956 7.785151 9.922453 3.501764 6.885907 30 C 5.056012 8.788123 10.840068 2.586259 7.930638 31 C 6.448485 9.941506 12.019054 1.159561 9.250406 32 H 3.318606 4.916931 5.905595 10.905015 2.132831 33 H 3.017811 2.715225 4.196072 9.464451 2.150591 34 H 3.977667 3.295389 3.911184 11.033777 2.194109 35 H 2.727810 5.317392 7.084549 9.207431 2.809683 36 H 4.013308 5.451974 6.765728 10.959596 2.750762 37 H 3.219188 6.383880 7.831073 10.051005 3.485415 38 H 3.790011 2.022841 4.123774 9.716400 1.926985 39 H 5.191658 3.547483 4.891088 11.394744 2.708173 40 H 7.568699 5.763572 5.187538 15.010779 4.704404 41 H 7.498569 5.172974 5.592701 13.845745 4.699414 42 H 6.386696 3.221632 2.148601 13.040697 3.915746 43 H 3.348696 7.281790 8.626847 7.722535 5.746999 44 H 7.239514 2.096557 2.144253 12.324773 4.891242 45 H 4.094890 8.304258 9.957509 5.620081 7.044936 46 H 2.438861 6.064877 8.217763 5.637022 4.838511 47 H 5.828490 9.780607 11.619440 3.483736 8.844211 48 H 4.828515 7.984604 10.187036 3.483564 7.229502 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483952 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400571 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443187 4.850222 5.816256 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793227 2.523263 3.432119 5.994421 5.376803 22 C 3.901955 4.473597 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497086 24 C 4.919799 5.544071 6.993845 5.289803 3.574039 25 C 5.581896 3.464011 3.998342 6.491606 6.157062 26 C 6.148081 6.641852 8.275825 6.581790 4.716049 27 C 5.193604 5.855092 7.017657 5.293030 4.109042 28 C 7.334704 7.787166 9.377772 7.640242 5.960084 29 C 6.551966 7.125603 8.283577 6.557363 5.490750 30 C 7.512260 8.002941 9.385569 7.633559 6.287921 31 C 8.883960 9.332444 10.683387 8.931426 7.696352 32 H 1.090422 2.802206 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625431 34 H 2.715761 1.085484 2.893256 4.193753 3.015020 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736587 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641031 6.465977 41 H 5.587577 5.716962 3.413997 5.323649 6.974722 42 H 4.944616 2.859107 3.758208 6.230440 5.516704 43 H 4.933419 5.329687 7.130497 5.814565 3.485212 44 H 6.436106 4.443655 4.779983 7.212137 7.011158 45 H 6.334657 6.773734 8.533703 6.910415 4.843386 46 H 4.539678 5.299362 6.186009 4.506462 3.701974 47 H 8.272095 8.666180 10.353232 8.623283 6.853546 48 H 7.011938 7.590043 8.540440 6.864684 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743564 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182252 6.836484 4.138222 4.804103 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715192 1.466500 9.231243 9.083490 25 C 4.525719 4.135690 7.347305 5.119577 4.766320 26 C 9.090066 9.062546 2.502876 10.450986 10.430039 27 C 8.091693 7.500154 2.474412 9.379066 8.864404 28 C 10.282297 10.051874 3.768529 11.633157 11.429287 29 C 9.407542 8.662830 3.750554 10.676360 10.014074 30 C 10.429329 9.877573 4.258804 11.740264 11.245365 31 C 11.772195 11.092191 5.685482 13.067080 12.447811 32 H 2.762474 3.830731 4.305397 3.980667 4.796943 33 H 4.117804 4.453464 3.630855 5.440121 5.704019 34 H 2.948163 4.200785 4.651007 4.234487 5.202742 35 H 4.557931 3.782478 4.044919 5.573187 4.940650 36 H 3.381481 2.936561 5.318356 4.156430 3.786632 37 H 4.560218 4.568669 4.300817 5.513713 5.517138 38 H 3.949354 2.842644 4.895408 4.994830 4.151204 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353146 4.695429 7.065728 4.017381 5.210501 43 H 7.544010 8.250227 2.210283 8.889643 9.512390 44 H 5.393265 4.648671 8.085248 5.858490 5.160891 45 H 9.206311 9.448666 2.733147 10.574211 10.794292 46 H 7.338070 6.552514 2.660213 8.576824 7.901108 47 H 11.206752 11.074427 4.640932 12.568354 12.452166 48 H 9.750100 8.750540 4.615134 10.960496 10.063531 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761447 8.800993 0.000000 24 C 7.896185 2.531850 9.738081 0.000000 25 C 2.087128 7.657124 5.202359 8.122389 0.000000 26 C 8.911994 3.017932 11.033315 1.399095 9.211167 27 C 8.141032 3.764921 9.692050 1.398718 8.031450 28 C 9.995246 4.397658 12.129704 2.417546 10.091964 29 C 9.311998 4.943821 10.918218 2.418290 9.023509 30 C 10.180789 5.202235 12.082006 2.792498 10.010114 31 C 11.436028 6.605465 13.346912 4.219195 11.123387 32 H 4.767363 4.221348 4.829376 5.677516 5.908336 33 H 3.238354 3.780912 6.088335 4.661804 3.880025 34 H 2.642350 4.406183 5.187505 5.937295 4.126707 35 H 6.316048 4.846368 5.701782 4.825973 6.494114 36 H 5.972489 5.788612 4.296802 6.344103 6.424780 37 H 6.863832 4.692772 5.909633 5.329508 7.510074 38 H 3.744429 5.590364 5.040452 5.599367 3.221506 39 H 4.668118 7.182933 3.363000 7.318876 4.213450 40 H 4.589901 8.502853 2.156405 9.959579 5.817658 41 H 5.635213 9.353975 2.137014 9.740758 5.274175 42 H 1.077115 6.822259 4.895842 8.238272 3.143541 43 H 7.510246 1.076282 9.768347 2.937914 8.440957 44 H 3.128000 8.504353 5.727427 8.732408 1.077059 45 H 9.000679 2.719387 11.276750 2.156606 9.518091 46 H 7.564558 4.027200 8.791926 2.139454 7.353006 47 H 10.826323 5.055558 13.115506 3.397028 10.980767 48 H 9.685651 5.882183 11.069392 3.398071 9.184763 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702809 5.015541 6.812526 6.246752 7.051522 34 H 6.926095 6.455775 8.163716 7.767774 8.539691 35 H 6.178050 4.575499 7.103523 5.757160 6.927184 36 H 7.653890 6.268775 8.694733 7.498253 8.630448 37 H 6.517031 5.459004 7.590409 6.699605 7.673551 38 H 6.893140 5.304444 7.759139 6.382784 7.540192 39 H 8.694826 6.926248 9.576350 7.996896 9.269821 40 H 11.122577 10.212848 12.353138 11.537438 12.547667 41 H 11.112820 9.388636 12.037283 10.458583 11.743551 42 H 9.189109 8.637155 10.351249 9.863211 10.662457 43 H 2.908362 4.307739 4.241352 5.305495 5.281463 44 H 9.823992 8.502011 10.603453 9.386386 10.405908 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369772 3.318822 0.000000 34 H 9.909671 2.561362 1.772647 0.000000 35 H 8.162633 3.051402 4.245837 4.686479 0.000000 36 H 9.899623 2.502526 4.719789 4.512961 1.770743 37 H 8.970881 2.478216 4.894755 4.821677 1.768294 38 H 8.713023 4.021778 2.544818 3.482209 3.454302 39 H 10.416307 4.278376 4.487959 4.651811 3.448704 40 H 13.900924 4.516141 6.118427 4.701625 6.456237 41 H 12.881509 5.765944 6.551648 6.204195 5.486987 42 H 11.963682 4.685915 3.630386 2.540571 6.708077 43 H 6.614387 5.154723 4.596210 5.166080 5.904501 44 H 11.431918 6.842610 4.767203 5.174685 7.102906 45 H 4.570295 6.834557 5.859105 6.894152 6.664356 46 H 4.584628 5.546043 4.577661 5.998634 3.685702 47 H 2.667700 8.937592 7.673730 8.976673 8.131011 48 H 2.667346 8.015176 6.766184 8.330203 5.952832 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061485 4.608901 2.381227 0.000000 40 H 4.977969 6.181906 5.966549 4.938703 0.000000 41 H 4.436524 6.201563 4.705966 2.493339 4.286114 42 H 6.206977 6.988948 4.556931 5.337556 4.233709 43 H 6.830316 5.665807 6.565445 8.234394 9.341073 44 H 7.102095 8.264600 3.738401 4.569277 6.585295 45 H 7.989422 6.769483 7.382014 9.192545 11.158754 46 H 5.410821 4.803357 4.449106 5.924486 9.460459 47 H 9.689985 8.521363 8.766910 10.624880 13.251708 48 H 7.718172 7.075859 6.508151 7.981054 11.877270 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392852 7.468753 0.000000 44 H 5.468496 4.156261 9.291862 0.000000 45 H 11.550437 9.158509 2.244468 10.208032 0.000000 46 H 8.378250 8.119885 4.776449 7.796201 4.282053 47 H 13.082080 11.137498 4.688966 11.499842 2.448324 48 H 10.402033 10.321904 6.323702 9.439607 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900695 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189431274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791268011 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000816 -0.000003227 -0.000002123 2 9 0.000000386 -0.000003332 -0.000000876 3 9 0.000000034 -0.000000009 -0.000000562 4 8 -0.000000248 0.000001400 0.000000640 5 7 -0.000000666 -0.000001620 0.000003065 6 7 0.000000145 0.000000098 -0.000001590 7 7 -0.000001113 -0.000000534 0.000003888 8 7 -0.000001254 -0.000002371 0.000004934 9 7 -0.000000444 0.000004848 0.000000402 10 6 -0.000000057 -0.000000282 0.000000060 11 6 0.000000484 -0.000000664 -0.000001872 12 6 -0.000000171 -0.000001757 0.000001357 13 6 -0.000000027 -0.000000256 -0.000000099 14 6 0.000000588 0.000001049 -0.000003045 15 6 0.000000262 -0.000001058 -0.000001655 16 6 0.000000384 -0.000001687 -0.000000638 17 6 -0.000000067 0.000001383 0.000000251 18 6 0.000000432 -0.000000671 -0.000001070 19 6 0.000000255 -0.000001713 -0.000000667 20 6 -0.000000049 0.000001518 -0.000000033 21 6 -0.000000264 -0.000002974 0.000003730 22 6 0.000000457 -0.000002505 -0.000001559 23 6 0.000000108 -0.000000072 -0.000000322 24 6 0.000000220 0.000000518 -0.000001004 25 6 -0.000000721 -0.000000145 0.000005297 26 6 0.000000356 -0.000000197 -0.000000991 27 6 0.000000005 0.000002367 -0.000000629 28 6 0.000000084 0.000000922 -0.000000797 29 6 -0.000000067 0.000003503 -0.000000233 30 6 -0.000000171 0.000002742 -0.000000188 31 6 -0.000000274 0.000003860 0.000000063 32 1 0.000000656 -0.000001799 -0.000002392 33 1 -0.000000270 -0.000001630 0.000001648 34 1 0.000000066 -0.000003137 0.000000764 35 1 0.000000420 0.000002199 -0.000002609 36 1 0.000000613 0.000001331 -0.000003187 37 1 0.000000922 0.000000713 -0.000004430 38 1 -0.000000490 0.000001415 0.000001881 39 1 -0.000000292 0.000002590 0.000000462 40 1 0.000000412 -0.000002924 -0.000001008 41 1 -0.000000244 0.000002753 0.000000224 42 1 -0.000000377 -0.000004184 0.000003019 43 1 0.000000566 -0.000003419 -0.000001737 44 1 -0.000001414 0.000000456 0.000006185 45 1 0.000000388 -0.000001624 -0.000001356 46 1 -0.000000132 0.000002886 -0.000000576 47 1 0.000000109 0.000000347 -0.000000731 48 1 -0.000000357 0.000004893 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000055 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= -1.82D-11 DEPred=-9.81D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.36269661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92423 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 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-0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.316896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564560 2.599843 2 9 0 -3.557522 -0.954953 1.730061 3 9 0 -6.923280 -0.957161 -1.512503 4 8 0 -0.782781 0.322830 -1.210381 5 7 0 -2.190304 1.985952 0.815400 6 7 0 1.565140 -1.041409 0.233795 7 7 0 -1.982451 2.729210 -0.292486 8 7 0 -3.806078 3.454701 0.810822 9 7 0 8.666794 0.761369 -1.745551 10 6 0 -1.503947 -0.181643 -0.113383 11 6 0 -0.863046 -1.543069 0.272759 12 6 0 -1.380796 0.813994 1.059561 13 6 0 -2.968589 -0.394121 -0.487054 14 6 0 -0.774476 -2.470800 -0.935628 15 6 0 0.493388 -1.361063 0.887097 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407209 -0.213520 -1.795958 18 6 0 2.658289 -0.932645 1.062053 19 6 0 -5.260554 -0.968894 0.133986 20 6 0 -4.733963 -0.399609 -2.159410 21 6 0 -3.286097 2.421701 1.449390 22 6 0 2.398954 -1.179849 2.382897 23 6 0 -5.637168 -0.774500 -1.182763 24 6 0 3.955669 -0.572924 0.480650 25 6 0 -2.976465 3.597025 -0.247327 26 6 0 5.120966 -0.529065 1.253712 27 6 0 4.036766 -0.265023 -0.881346 28 6 0 6.332992 -0.185564 0.687565 29 6 0 5.244097 0.079101 -1.459180 30 6 0 6.400919 0.121014 -0.675742 31 6 0 7.650905 0.474453 -1.265728 32 1 0 -1.516427 -1.984725 1.025787 33 1 0 -0.338442 1.115717 1.144986 34 1 0 -1.705059 0.377090 1.998840 35 1 0 -0.101385 -2.047769 -1.676940 36 1 0 -1.756114 -2.607130 -1.386224 37 1 0 -0.393856 -3.444489 -0.632671 38 1 0 -1.026624 1.258990 -1.300822 39 1 0 -2.679434 0.074219 -2.539689 40 1 0 -5.971772 -1.258443 0.891827 41 1 0 -5.066951 -0.258632 -3.176644 42 1 0 -3.653560 1.968092 2.354589 43 1 0 3.073660 -1.158551 3.221169 44 1 0 -3.098448 4.356338 -1.001396 45 1 0 5.086136 -0.769564 2.306663 46 1 0 3.136931 -0.299033 -1.476877 47 1 0 7.227891 -0.155348 1.291815 48 1 0 5.297863 0.316062 -2.511858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518757 4.240061 6.279761 0.000000 5 N 4.941253 3.369689 6.040042 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075634 4.858656 7 N 5.852344 4.488273 6.284073 2.841198 1.350203 8 N 7.008621 4.511300 5.880418 4.799396 2.183568 9 N 9.328522 12.824178 15.686239 9.474871 11.222061 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883899 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290671 16 C 5.210126 1.351995 3.580547 3.719839 3.282609 17 C 6.196998 3.606262 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310584 5.664618 19 C 6.520857 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996363 10.105829 5.029227 5.791427 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625943 11.066700 5.110271 6.665800 25 C 6.972073 4.996818 6.157811 4.057102 2.083985 26 C 4.692451 8.701979 12.365237 6.453814 7.744166 27 C 4.963107 8.060313 11.000001 4.866401 6.835367 28 C 6.063483 9.975020 13.459733 7.382065 8.796500 29 C 6.277297 9.418547 12.211542 6.036933 8.005006 30 C 6.748448 10.301268 13.393913 7.206393 8.916872 31 C 8.171240 11.689601 14.646409 8.435230 10.171780 32 H 2.788484 2.392174 6.060764 3.295982 4.032945 33 H 3.236956 3.872010 7.397240 2.524651 2.072518 34 H 3.184652 2.297433 6.429587 3.339557 2.055341 35 H 4.386742 4.974614 6.910479 2.510322 5.181336 36 H 4.820730 3.960555 5.425675 3.092404 5.111954 37 H 3.909476 4.667877 7.042321 3.831149 5.900324 38 H 5.131478 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938877 2.573587 2.603256 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408296 42 H 5.648140 2.990559 5.848297 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058487 6.586725 44 H 7.925315 5.990110 6.566876 4.655661 3.121571 45 H 4.421453 8.664851 12.603464 6.928716 7.922330 46 H 4.892313 7.451871 10.081779 3.977672 6.233388 47 H 6.760437 10.823888 14.448625 8.405981 9.670292 48 H 7.097881 9.900869 12.327861 6.218369 8.362526 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589553 10.926583 13.013901 0.000000 10 C 3.206091 2.955353 4.401927 10.343946 0.000000 11 C 2.479771 4.452520 5.824831 10.010088 1.553492 12 C 3.578121 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281085 4.147204 11.760149 1.526418 14 C 2.980690 5.377075 6.881298 10.012017 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505272 4.074043 4.245450 12.876859 2.557954 17 C 5.434110 3.598614 4.517770 12.113402 2.540567 18 C 1.375797 6.064686 7.816646 6.845032 4.389745 19 C 6.826808 4.960223 4.705508 14.159714 3.846174 20 C 6.768902 4.565713 4.953680 13.457320 3.829718 21 C 6.083198 2.197313 1.321075 12.483427 3.520756 22 C 2.309341 6.452528 7.902714 7.752306 4.739247 23 C 7.345143 5.140578 5.021296 14.397186 4.310287 24 C 2.448478 6.838354 8.750742 5.378756 5.505759 25 C 6.509433 1.320305 1.352107 12.076883 4.057657 26 C 3.734519 7.966531 9.785636 4.820135 6.773413 27 C 2.820505 6.748567 8.843640 4.820529 5.594302 28 C 4.865264 8.865833 10.773461 3.501910 7.877763 29 C 4.201956 7.785066 9.922362 3.501764 6.885874 30 C 5.056011 8.788086 10.840024 2.586259 7.930621 31 C 6.448484 9.941462 12.019001 1.159561 9.250387 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017795 2.715225 4.196071 9.464410 2.150590 34 H 3.977653 3.295388 3.911184 11.033742 2.194109 35 H 2.727814 5.317391 7.084552 9.207439 2.809682 36 H 4.013312 5.451974 6.765734 10.959604 2.750763 37 H 3.219195 6.383879 7.831076 10.051026 3.485416 38 H 3.790003 2.022842 4.123778 9.716366 1.926985 39 H 5.191652 3.547490 4.891105 11.394724 2.708173 40 H 7.568696 5.763563 5.187535 15.010764 4.704403 41 H 7.498564 5.172979 5.592721 13.845728 4.699414 42 H 6.386680 3.221632 2.148601 13.040646 3.915748 43 H 3.348696 7.281807 8.626857 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324711 4.891245 45 H 4.094887 8.304331 9.957581 5.620082 7.044960 46 H 2.438862 6.064743 8.217631 5.637022 4.838455 47 H 5.828488 9.780648 11.619479 3.483735 8.844222 48 H 4.828515 7.984477 10.186904 3.483564 7.229455 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483951 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400564 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816255 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544055 6.993838 5.289807 3.574039 25 C 5.581898 3.464011 3.998347 6.491611 6.157064 26 C 6.148079 6.641869 8.275831 6.581777 4.716048 27 C 5.193603 5.855030 7.017629 5.293057 4.109041 28 C 7.334701 7.787171 9.377773 7.640233 5.960083 29 C 6.551965 7.125542 8.283549 6.557387 5.490749 30 C 7.512257 8.002911 9.385555 7.633566 6.287920 31 C 8.883957 9.332410 10.683370 8.931435 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560758 4.885663 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758214 6.230442 5.516700 43 H 4.933420 5.329696 7.130501 5.814560 3.485213 44 H 6.436109 4.443656 4.779987 7.212142 7.011161 45 H 6.334654 6.773783 8.533721 6.910385 4.843384 46 H 4.539677 5.299265 6.185965 4.506510 3.701973 47 H 8.272092 8.666203 10.353241 8.623265 6.853545 48 H 7.011937 7.589958 8.540399 6.864722 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182265 6.836475 4.138225 4.804117 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715186 1.466500 9.231237 9.083483 25 C 4.525719 4.135704 7.347301 5.119578 4.766334 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091669 7.500128 2.474412 9.379045 8.864381 28 C 10.282298 10.051875 3.768529 11.633158 11.429286 29 C 9.407516 8.662802 3.750553 10.676337 10.014049 30 C 10.429315 9.877559 4.258803 11.740252 11.245351 31 C 11.772180 11.092174 5.685481 13.067066 12.447795 32 H 2.762475 3.830726 4.305397 3.980666 4.796938 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557934 3.782474 4.044921 5.573190 4.940647 36 H 3.381487 2.936557 5.318357 4.156435 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517134 38 H 3.949351 2.842644 4.895409 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695440 7.065717 4.017387 5.210515 43 H 7.544013 8.250231 2.210283 8.889645 9.512392 44 H 5.393263 4.648684 8.085245 5.858490 5.160905 45 H 9.206328 9.448682 2.733147 10.574225 10.794305 46 H 7.338032 6.552472 2.660212 8.576791 7.901073 47 H 11.206760 11.074434 4.640932 12.568361 12.452172 48 H 9.750064 8.750500 4.615134 10.960464 10.063496 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761457 8.800994 0.000000 24 C 7.896164 2.531850 9.738075 0.000000 25 C 2.087129 7.657136 5.202366 8.122370 0.000000 26 C 8.912016 3.017935 11.033318 1.399095 9.211196 27 C 8.140954 3.764919 9.692029 1.398718 8.031363 28 C 9.995253 4.397660 12.129704 2.417545 10.091976 29 C 9.311915 4.943820 10.918195 2.418290 9.023415 30 C 10.180747 5.202235 12.081993 2.792497 10.010070 31 C 11.435980 6.605465 13.346897 4.219194 11.123335 32 H 4.767364 4.221348 4.829373 5.677517 5.908338 33 H 3.238352 3.780924 6.088336 4.661785 3.880024 34 H 2.642349 4.406186 5.187508 5.937278 4.126708 35 H 6.316050 4.846365 5.701782 4.825977 6.494118 36 H 5.972495 5.788609 4.296802 6.344106 6.424786 37 H 6.863834 4.692764 5.909634 5.329516 7.510078 38 H 3.744433 5.590376 5.040450 5.599357 3.221511 39 H 4.668133 7.182936 3.363000 7.318869 4.213468 40 H 4.589901 8.502854 2.156405 9.959573 5.817655 41 H 5.635230 9.353976 2.137014 9.740752 5.274194 42 H 1.077115 6.822261 4.895853 8.238250 3.143541 43 H 7.510254 1.076282 9.768349 2.937915 8.440970 44 H 3.128000 8.504366 5.727434 8.732391 1.077059 45 H 9.000743 2.719392 11.276762 2.156605 9.518166 46 H 7.564438 4.027196 8.791894 2.139454 7.352868 47 H 10.826355 5.055561 13.115512 3.397028 10.980808 48 H 9.685534 5.882181 11.069360 3.398071 9.184624 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702830 5.015467 6.812533 6.246679 7.051487 34 H 6.926106 6.455720 8.163717 7.767720 8.539662 35 H 6.178037 4.575527 7.103513 5.757185 6.927191 36 H 7.653878 6.268798 8.694724 7.498275 8.630454 37 H 6.517008 5.459052 7.590395 6.699650 7.673567 38 H 6.893160 5.304385 7.759148 6.382724 7.540167 39 H 8.694831 6.926220 9.576350 7.996867 9.269806 40 H 11.122581 10.212828 12.353138 11.537417 12.547656 41 H 11.112823 9.388615 12.037282 10.458559 11.743538 42 H 9.189125 8.637082 10.351252 9.863134 10.662417 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501921 10.603468 9.386287 10.405863 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369733 3.318825 0.000000 34 H 9.909638 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970899 2.478217 4.894754 4.821677 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454300 39 H 10.416288 4.278371 4.487961 4.651815 3.448696 40 H 13.900910 4.516141 6.118426 4.701627 6.456241 41 H 12.881493 5.765938 6.551650 6.204199 5.486982 42 H 11.963635 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596224 5.166085 5.904498 44 H 11.431863 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834552 5.859166 6.894193 6.664328 46 H 4.584629 5.546047 4.577543 5.998551 3.685756 47 H 2.667699 8.937589 7.673758 8.976690 8.130994 48 H 2.667345 8.015180 6.766084 8.330128 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792654 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286115 42 H 6.206983 6.988950 4.556933 5.337569 4.233711 43 H 6.830313 5.665798 6.565458 8.234398 9.341074 44 H 7.102102 8.264604 3.738405 4.569296 6.585291 45 H 7.989396 6.769432 7.382061 9.192561 11.158768 46 H 5.410862 4.803440 4.449003 5.924440 9.460429 47 H 9.689968 8.521333 8.766935 10.624887 13.251714 48 H 7.718206 7.075928 6.508062 7.981011 11.877240 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468515 4.156261 9.291877 0.000000 45 H 11.550449 9.158566 2.244480 10.208112 0.000000 46 H 8.378217 8.119775 4.776444 7.796058 4.282053 47 H 13.082085 11.137525 4.688972 11.499888 2.448325 48 H 10.401999 10.321797 6.323699 9.439458 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194886819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796723610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2250 2035. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000536 -0.000003255 -0.000002007 2 9 0.000000409 -0.000003340 -0.000000823 3 9 0.000000162 0.000000010 -0.000000499 4 8 -0.000000216 0.000001388 0.000000629 5 7 -0.000000519 -0.000001754 0.000002850 6 7 0.000000382 0.000000189 -0.000001285 7 7 -0.000000467 0.000000196 0.000004149 8 7 -0.000000662 -0.000001905 0.000005427 9 7 -0.000000376 0.000004808 0.000000351 10 6 0.000000038 -0.000000303 0.000000016 11 6 0.000000421 -0.000000557 -0.000001821 12 6 -0.000000198 -0.000001859 0.000001325 13 6 0.000000051 -0.000000200 -0.000000198 14 6 0.000000623 0.000000984 -0.000003156 15 6 0.000000558 -0.000001076 -0.000001703 16 6 0.000000142 -0.000001775 -0.000000466 17 6 -0.000000119 0.000001409 0.000000148 18 6 0.000000270 -0.000000652 -0.000001534 19 6 0.000000322 -0.000001706 -0.000000666 20 6 -0.000000156 0.000001485 0.000000044 21 6 -0.000000855 -0.000002963 0.000003531 22 6 0.000000553 -0.000002481 -0.000001670 23 6 0.000000061 -0.000000059 -0.000000486 24 6 0.000000207 0.000000497 -0.000000972 25 6 -0.000001493 -0.000001103 0.000004861 26 6 0.000000160 -0.000000190 -0.000001040 27 6 -0.000000051 0.000002331 -0.000000609 28 6 0.000000068 0.000000903 -0.000000584 29 6 -0.000000247 0.000003424 -0.000000205 30 6 -0.000000082 0.000002760 -0.000000394 31 6 -0.000000311 0.000003944 0.000000117 32 1 0.000000644 -0.000001824 -0.000002375 33 1 -0.000000243 -0.000001638 0.000001652 34 1 0.000000030 -0.000003178 0.000000772 35 1 0.000000403 0.000002190 -0.000002560 36 1 0.000000605 0.000001334 -0.000003181 37 1 0.000000904 0.000000729 -0.000004417 38 1 -0.000000518 0.000001430 0.000001910 39 1 -0.000000270 0.000002607 0.000000473 40 1 0.000000408 -0.000002928 -0.000001020 41 1 -0.000000236 0.000002762 0.000000239 42 1 -0.000000399 -0.000004186 0.000003113 43 1 0.000000622 -0.000003397 -0.000001655 44 1 -0.000001355 0.000000439 0.000006224 45 1 0.000000409 -0.000001598 -0.000001346 46 1 -0.000000032 0.000002863 -0.000000514 47 1 0.000000156 0.000000377 -0.000000705 48 1 -0.000000338 0.000004870 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000048 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= -1.05D-11 DEPred=-2.32D-11 R= 4.51D-01 Trust test= 4.51D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.52779645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -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 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.242930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564546 2.599839 2 9 0 -3.557522 -0.954971 1.730056 3 9 0 -6.923279 -0.957160 -1.512510 4 8 0 -0.782782 0.322844 -1.210375 5 7 0 -2.190312 1.985949 0.815415 6 7 0 1.565143 -1.041406 0.233789 7 7 0 -1.982457 2.729216 -0.292465 8 7 0 -3.806092 3.454692 0.810840 9 7 0 8.666807 0.761337 -1.745556 10 6 0 -1.503948 -0.181638 -0.113381 11 6 0 -0.863043 -1.543064 0.272753 12 6 0 -1.380803 0.813992 1.059570 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470789 -0.935639 15 6 0 0.493390 -1.361058 0.887091 16 6 0 -3.929601 -0.772996 0.443070 17 6 0 -3.407210 -0.213505 -1.795957 18 6 0 2.658291 -0.932638 1.062048 19 6 0 -5.260553 -0.968904 0.133979 20 6 0 -4.733964 -0.399594 -2.159411 21 6 0 -3.286110 2.421689 1.449403 22 6 0 2.398953 -1.179837 2.382894 23 6 0 -5.637168 -0.774498 -1.182768 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976479 3.597022 -0.247308 26 6 0 5.120961 -0.529022 1.253719 27 6 0 4.036780 -0.265071 -0.881360 28 6 0 6.332989 -0.185529 0.687572 29 6 0 5.244114 0.079044 -1.459194 30 6 0 6.400927 0.120999 -0.675746 31 6 0 7.650916 0.474429 -1.265732 32 1 0 -1.516423 -1.984726 1.025779 33 1 0 -0.338449 1.115716 1.145000 34 1 0 -1.705066 0.377081 1.998845 35 1 0 -0.101381 -2.047752 -1.676949 36 1 0 -1.756110 -2.607118 -1.386236 37 1 0 -0.393850 -3.444478 -0.632688 38 1 0 -1.026627 1.259005 -1.300808 39 1 0 -2.679435 0.074243 -2.539685 40 1 0 -5.971771 -1.258462 0.891817 41 1 0 -5.066951 -0.258609 -3.176644 42 1 0 -3.653574 1.968074 2.354599 43 1 0 3.073659 -1.158538 3.221166 44 1 0 -3.098462 4.356339 -1.001373 45 1 0 5.086122 -0.769479 2.306680 46 1 0 3.136953 -0.299113 -1.476900 47 1 0 7.227882 -0.155279 1.291831 48 1 0 5.297889 0.315966 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518748 4.240062 6.279761 0.000000 5 N 4.941239 3.369695 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075637 4.858664 7 N 5.852329 4.488280 6.284076 2.841198 1.350203 8 N 7.008608 4.511305 5.880413 4.799394 2.183568 9 N 9.328523 12.824189 15.686247 9.474884 11.222090 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543425 2.883901 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954067 4.141135 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251645 9.921463 4.310583 5.664621 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785897 3.399157 5.780878 4.212626 1.338873 22 C 1.710329 5.996363 10.105829 5.029222 5.791421 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066702 5.110275 6.665811 25 C 6.972059 4.996821 6.157803 4.057098 2.083985 26 C 4.692450 8.701977 12.365235 6.453807 7.744153 27 C 4.963109 8.060328 11.000011 4.866424 6.835410 28 C 6.063483 9.975020 13.459733 7.382063 8.796495 29 C 6.277298 9.418562 12.211553 6.036956 8.005051 30 C 6.748449 10.301277 13.393919 7.206403 8.916894 31 C 8.171240 11.689611 14.646416 8.435242 10.171806 32 H 2.788484 2.392172 6.060767 3.295982 4.032945 33 H 3.236939 3.872011 7.397240 2.524652 2.072517 34 H 3.184642 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974611 6.910479 2.510323 5.181337 36 H 4.820734 3.960549 5.425674 3.092405 5.111953 37 H 3.909485 4.667871 7.042321 3.831150 5.900324 38 H 5.131466 4.526947 6.302912 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892372 40 H 6.938876 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648130 2.990564 5.848290 4.863873 2.123803 43 H 2.442527 6.799810 11.062867 6.058481 6.586717 44 H 7.925300 5.990113 6.566869 4.655657 3.121571 45 H 4.421451 8.664842 12.603458 6.928700 7.922295 46 H 4.892315 7.451893 10.081794 3.977712 6.233456 47 H 6.760436 10.823885 14.448622 8.405972 9.670275 48 H 7.097882 9.900889 12.327876 6.218402 8.362589 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926612 13.013936 0.000000 10 C 3.206095 2.955354 4.401926 10.343958 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578130 2.420345 3.594050 10.431969 1.543457 13 C 4.636090 3.281088 4.147201 11.760160 1.526418 14 C 2.980687 5.377076 6.881296 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505275 4.074048 4.245451 12.876869 2.557954 17 C 5.434112 3.598613 4.517761 12.113412 2.540567 18 C 1.375796 6.064686 7.816650 6.845032 4.389746 19 C 6.826811 4.960228 4.705507 14.159723 3.846174 20 C 6.768905 4.565713 4.953672 13.457329 3.829719 21 C 6.083206 2.197314 1.321075 12.483460 3.520754 22 C 2.309340 6.452518 7.902709 7.752306 4.739244 23 C 7.345145 5.140581 5.021291 14.397195 4.310287 24 C 2.448479 6.838363 8.750754 5.378756 5.505764 25 C 6.509439 1.320305 1.352107 12.076919 4.057654 26 C 3.734520 7.966514 9.785622 4.820135 6.773409 27 C 2.820505 6.748612 8.843689 4.820529 5.594321 28 C 4.865265 8.865825 10.773457 3.501910 7.877762 29 C 4.201956 7.785114 9.922414 3.501764 6.885893 30 C 5.056012 8.788107 10.840050 2.586259 7.930631 31 C 6.448485 9.941487 12.019032 1.159561 9.250398 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017805 2.715225 4.196072 9.464436 2.150590 34 H 3.977662 3.295388 3.911184 11.033764 2.194109 35 H 2.727811 5.317393 7.084551 9.207433 2.809683 36 H 4.013310 5.451974 6.765730 10.959598 2.750763 37 H 3.219191 6.383880 7.831074 10.051013 3.485416 38 H 3.790007 2.022842 4.123776 9.716386 1.926985 39 H 5.191655 3.547487 4.891095 11.394734 2.708173 40 H 7.568698 5.763569 5.187538 15.010773 4.704404 41 H 7.498566 5.172977 5.592709 13.845737 4.699414 42 H 6.386690 3.221632 2.148601 13.040678 3.915747 43 H 3.348696 7.281795 8.626850 7.722536 5.747002 44 H 7.239509 2.096557 2.144254 12.324748 4.891242 45 H 4.094889 8.304289 9.957541 5.620081 7.044947 46 H 2.438861 6.064818 8.217705 5.637022 4.838486 47 H 5.828489 9.780625 11.619459 3.483735 8.844217 48 H 4.828515 7.984548 10.186979 3.483564 7.229481 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544065 6.993842 5.289804 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157062 26 C 6.148080 6.641861 8.275828 6.581784 4.716048 27 C 5.193603 5.855066 7.017645 5.293041 4.109041 28 C 7.334703 7.787170 9.377773 7.640238 5.960083 29 C 6.551966 7.125577 8.283565 6.557373 5.490749 30 C 7.512258 8.002930 9.385563 7.633562 6.287921 31 C 8.883958 9.332431 10.683379 8.931429 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587576 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758211 6.230441 5.516703 43 H 4.933420 5.329691 7.130499 5.814563 3.485213 44 H 6.436106 4.443655 4.779983 7.212137 7.011158 45 H 6.334656 6.773757 8.533711 6.910401 4.843385 46 H 4.539677 5.299321 6.185989 4.506483 3.701973 47 H 8.272094 8.666192 10.353236 8.623275 6.853546 48 H 7.011937 7.590008 8.540422 6.864700 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182257 6.836480 4.138223 4.804109 22 C 6.631669 7.218595 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715189 1.466500 9.231240 9.083487 25 C 4.525717 4.135693 7.347303 5.119575 4.766323 26 C 9.090069 9.062548 2.502876 10.450988 10.430041 27 C 8.091683 7.500142 2.474412 9.379057 8.864393 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407530 8.662817 3.750553 10.676349 10.014062 30 C 10.429323 9.877566 4.258804 11.740258 11.245358 31 C 11.772189 11.092183 5.685482 13.067074 12.447803 32 H 2.762475 3.830730 4.305397 3.980667 4.796941 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948163 4.200786 4.651004 4.234488 5.202743 35 H 4.557932 3.782476 4.044919 5.573188 4.940649 36 H 3.381483 2.936560 5.318356 4.156431 3.786631 37 H 4.560220 4.568667 4.300818 5.513714 5.517136 38 H 3.949353 2.842645 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695433 7.065724 4.017384 5.210507 43 H 7.544012 8.250229 2.210283 8.889645 9.512391 44 H 5.393263 4.648674 8.085246 5.858488 5.160894 45 H 9.206319 9.448673 2.733147 10.574218 10.794298 46 H 7.338053 6.552495 2.660212 8.576809 7.901091 47 H 11.206756 11.074429 4.640932 12.568357 12.452169 48 H 9.750084 8.750521 4.615134 10.960482 10.063515 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761450 8.800994 0.000000 24 C 7.896177 2.531850 9.738078 0.000000 25 C 2.087128 7.657128 5.202359 8.122381 0.000000 26 C 8.912005 3.017933 11.033316 1.399095 9.211181 27 C 8.140999 3.764921 9.692040 1.398718 8.031413 28 C 9.995251 4.397659 12.129704 2.417546 10.091971 29 C 9.311963 4.943821 10.918207 2.418290 9.023469 30 C 10.180772 5.202235 12.082000 2.792498 10.010097 31 C 11.436009 6.605466 13.346905 4.219195 11.123366 32 H 4.767363 4.221348 4.829375 5.677517 5.908335 33 H 3.238353 3.780916 6.088336 4.661797 3.880025 34 H 2.642350 4.406185 5.187506 5.937289 4.126707 35 H 6.316049 4.846367 5.701782 4.825974 6.494115 36 H 5.972491 5.788611 4.296802 6.344104 6.424780 37 H 6.863832 4.692769 5.909633 5.329511 7.510074 38 H 3.744430 5.590368 5.040451 5.599362 3.221507 39 H 4.668124 7.182934 3.363000 7.318872 4.213454 40 H 4.589901 8.502854 2.156405 9.959577 5.817655 41 H 5.635219 9.353975 2.137014 9.740755 5.274179 42 H 1.077115 6.822260 4.895847 8.238264 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440962 44 H 3.128000 8.504357 5.727428 8.732401 1.077059 45 H 9.000708 2.719389 11.276756 2.156605 9.518126 46 H 7.564506 4.027198 8.791911 2.139454 7.352945 47 H 10.826339 5.055560 13.115509 3.397028 10.980787 48 H 9.685601 5.882183 11.069377 3.398071 9.184703 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702819 5.015510 6.812530 6.246722 7.051509 34 H 6.926102 6.455753 8.163719 7.767752 8.539681 35 H 6.178043 4.575510 7.103518 5.757170 6.927186 36 H 7.653885 6.268784 8.694728 7.498262 8.630450 37 H 6.517021 5.459025 7.590402 6.699624 7.673557 38 H 6.893148 5.304417 7.759142 6.382758 7.540181 39 H 8.694828 6.926235 9.576350 7.996882 9.269813 40 H 11.122579 10.212839 12.353139 11.537429 12.547663 41 H 11.112821 9.388626 12.037281 10.458571 11.743544 42 H 9.189118 8.637124 10.351252 9.863179 10.662442 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824007 8.501972 10.603461 9.386343 10.405890 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369757 3.318822 0.000000 34 H 9.909659 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970888 2.478217 4.894754 4.821677 1.768294 38 H 8.713010 4.021778 2.544818 3.482209 3.454302 39 H 10.416298 4.278374 4.487960 4.651813 3.448701 40 H 13.900918 4.516141 6.118426 4.701626 6.456238 41 H 12.881501 5.765942 6.551649 6.204196 5.486985 42 H 11.963664 4.685916 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596214 5.166083 5.904499 44 H 11.431895 6.842610 4.767203 5.174684 7.102907 45 H 4.570295 6.834555 5.859133 6.894172 6.664343 46 H 4.584628 5.546044 4.577611 5.998599 3.685725 47 H 2.667700 8.937591 7.673744 8.976683 8.131003 48 H 2.667345 8.015178 6.766142 8.330172 5.952848 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061482 4.608898 2.381229 0.000000 40 H 4.977971 6.181908 5.966548 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337561 4.233711 43 H 6.830315 5.665804 6.565449 8.234395 9.341074 44 H 7.102096 8.264600 3.738401 4.569282 6.585292 45 H 7.989410 6.769460 7.382034 9.192551 11.158761 46 H 5.410838 4.803393 4.449060 5.924465 9.460445 47 H 9.689977 8.521349 8.766921 10.624882 13.251712 48 H 7.718186 7.075889 6.508112 7.981034 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392852 7.468755 0.000000 44 H 5.468501 4.156261 9.291867 0.000000 45 H 11.550442 9.158536 2.244473 10.208068 0.000000 46 H 8.378234 8.119838 4.776447 7.796138 4.282053 47 H 13.082081 11.137512 4.688969 11.499864 2.448324 48 H 10.402017 10.321859 6.323701 9.439542 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192393162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794229898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000776 -0.000003345 -0.000002051 2 9 0.000000396 -0.000003352 -0.000000816 3 9 0.000000093 -0.000000003 -0.000000539 4 8 -0.000000243 0.000001379 0.000000620 5 7 -0.000000411 -0.000001737 0.000003060 6 7 0.000000302 0.000000059 -0.000001493 7 7 -0.000001367 -0.000000661 0.000003679 8 7 -0.000001409 -0.000002597 0.000004507 9 7 -0.000000400 0.000004864 0.000000374 10 6 0.000000009 -0.000000269 0.000000013 11 6 0.000000450 -0.000000644 -0.000001859 12 6 -0.000000183 -0.000001760 0.000001340 13 6 0.000000048 -0.000000218 -0.000000103 14 6 0.000000593 0.000001029 -0.000003046 15 6 0.000000311 -0.000000957 -0.000001694 16 6 0.000000275 -0.000001713 -0.000000583 17 6 -0.000000128 0.000001389 0.000000151 18 6 0.000000392 -0.000000680 -0.000001166 19 6 0.000000232 -0.000001710 -0.000000703 20 6 -0.000000082 0.000001501 0.000000013 21 6 -0.000000279 -0.000002729 0.000003846 22 6 0.000000505 -0.000002414 -0.000001678 23 6 0.000000112 -0.000000061 -0.000000360 24 6 0.000000134 0.000000481 -0.000000982 25 6 -0.000000539 0.000000205 0.000005702 26 6 0.000000324 -0.000000187 -0.000001041 27 6 -0.000000015 0.000002352 -0.000000580 28 6 0.000000108 0.000000923 -0.000000796 29 6 -0.000000099 0.000003495 -0.000000217 30 6 -0.000000126 0.000002746 -0.000000186 31 6 -0.000000344 0.000003837 0.000000107 32 1 0.000000633 -0.000001816 -0.000002379 33 1 -0.000000251 -0.000001625 0.000001646 34 1 0.000000049 -0.000003162 0.000000807 35 1 0.000000434 0.000002212 -0.000002614 36 1 0.000000600 0.000001332 -0.000003189 37 1 0.000000921 0.000000715 -0.000004426 38 1 -0.000000512 0.000001418 0.000001904 39 1 -0.000000279 0.000002598 0.000000467 40 1 0.000000418 -0.000002923 -0.000001011 41 1 -0.000000234 0.000002754 0.000000240 42 1 -0.000000393 -0.000004224 0.000003100 43 1 0.000000565 -0.000003405 -0.000001718 44 1 -0.000001409 0.000000397 0.000006211 45 1 0.000000393 -0.000001619 -0.000001339 46 1 -0.000000108 0.000002883 -0.000000570 47 1 0.000000096 0.000000354 -0.000000738 48 1 -0.000000355 0.000004889 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000061 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= 4.41D-11 DEPred=-1.24D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.02990662D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.232416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564563 2.599845 2 9 0 -3.557522 -0.954949 1.730063 3 9 0 -6.923280 -0.957161 -1.512501 4 8 0 -0.782780 0.322826 -1.210382 5 7 0 -2.190302 1.985953 0.815397 6 7 0 1.565139 -1.041410 0.233796 7 7 0 -1.982448 2.729209 -0.292491 8 7 0 -3.806077 3.454701 0.810814 9 7 0 8.666790 0.761377 -1.745552 10 6 0 -1.503946 -0.181645 -0.113383 11 6 0 -0.863046 -1.543070 0.272761 12 6 0 -1.380795 0.813995 1.059560 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470803 -0.935624 15 6 0 0.493388 -1.361064 0.887099 16 6 0 -3.929600 -0.772986 0.443075 17 6 0 -3.407208 -0.213523 -1.795958 18 6 0 2.658289 -0.932646 1.062054 19 6 0 -5.260554 -0.968892 0.133988 20 6 0 -4.733963 -0.399611 -2.159409 21 6 0 -3.286095 2.421703 1.449385 22 6 0 2.398954 -1.179851 2.382899 23 6 0 -5.637168 -0.774500 -1.182762 24 6 0 3.955668 -0.572924 0.480651 25 6 0 -2.976461 3.597025 -0.247332 26 6 0 5.120968 -0.529078 1.253710 27 6 0 4.036761 -0.265010 -0.881342 28 6 0 6.332993 -0.185575 0.687562 29 6 0 5.244092 0.079117 -1.459176 30 6 0 6.400916 0.121018 -0.675742 31 6 0 7.650901 0.474459 -1.265728 32 1 0 -1.516428 -1.984724 1.025790 33 1 0 -0.338440 1.115717 1.144984 34 1 0 -1.705057 0.377093 1.998839 35 1 0 -0.101385 -2.047774 -1.676937 36 1 0 -1.756115 -2.607133 -1.386221 37 1 0 -0.393858 -3.444492 -0.632666 38 1 0 -1.026623 1.258987 -1.300824 39 1 0 -2.679433 0.074214 -2.539690 40 1 0 -5.971773 -1.258439 0.891829 41 1 0 -5.066950 -0.258636 -3.176644 42 1 0 -3.653558 1.968095 2.354585 43 1 0 3.073660 -1.158551 3.221171 44 1 0 -3.098444 4.356337 -1.001403 45 1 0 5.086140 -0.769589 2.306658 46 1 0 3.136925 -0.299010 -1.476870 47 1 0 7.227895 -0.155368 1.291810 48 1 0 5.297856 0.316089 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941256 3.369689 6.040042 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075633 4.858654 7 N 5.852348 4.488273 6.284073 2.841198 1.350203 8 N 7.008625 4.511298 5.880415 4.799395 2.183568 9 N 9.328522 12.824175 15.686235 9.474867 11.222054 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141140 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290671 16 C 5.210128 1.351995 3.580547 3.719839 3.282609 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251643 9.921462 4.310584 5.664618 19 C 6.520858 2.334089 2.340026 4.850395 4.315307 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785913 3.399152 5.780883 4.212628 1.338873 22 C 1.710329 5.996364 10.105829 5.029228 5.791428 23 C 7.462255 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625942 11.066699 5.110270 6.665797 25 C 6.972077 4.996818 6.157812 4.057102 2.083985 26 C 4.692451 8.701981 12.365238 6.453815 7.744170 27 C 4.963107 8.060309 10.999998 4.866395 6.835354 28 C 6.063483 9.975020 13.459733 7.382066 8.796501 29 C 6.277297 9.418543 12.211538 6.036926 8.004994 30 C 6.748448 10.301267 13.393911 7.206390 8.916867 31 C 8.171240 11.689599 14.646406 8.435226 10.171773 32 H 2.788484 2.392175 6.060764 3.295982 4.032945 33 H 3.236960 3.872010 7.397241 2.524651 2.072518 34 H 3.184655 2.297433 6.429587 3.339557 2.055341 35 H 4.386740 4.974615 6.910480 2.510322 5.181337 36 H 4.820729 3.960556 5.425675 3.092403 5.111954 37 H 3.909473 4.667877 7.042321 3.831149 5.900324 38 H 5.131481 4.526945 6.302910 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938878 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648143 2.990558 5.848295 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058488 6.586726 44 H 7.925319 5.990110 6.566876 4.655661 3.121571 45 H 4.421453 8.664855 12.603466 6.928721 7.922341 46 H 4.892312 7.451865 10.081774 3.977660 6.233369 47 H 6.760437 10.823890 14.448626 8.405983 9.670297 48 H 7.097880 9.900863 12.327856 6.218360 8.362508 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926574 13.013893 0.000000 10 C 3.206090 2.955353 4.401926 10.343942 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578120 2.420345 3.594050 10.431941 1.543457 13 C 4.636086 3.281085 4.147202 11.760146 1.526418 14 C 2.980690 5.377075 6.881296 10.012017 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074043 4.245447 12.876856 2.557954 17 C 5.434109 3.598614 4.517767 12.113398 2.540567 18 C 1.375796 6.064686 7.816646 6.845031 4.389744 19 C 6.826808 4.960223 4.705505 14.159711 3.846174 20 C 6.768902 4.565713 4.953678 13.457316 3.829718 21 C 6.083197 2.197313 1.321075 12.483419 3.520755 22 C 2.309340 6.452529 7.902716 7.752305 4.739247 23 C 7.345142 5.140578 5.021293 14.397183 4.310287 24 C 2.448478 6.838352 8.750740 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076872 4.057658 26 C 3.734518 7.966536 9.785642 4.820135 6.773414 27 C 2.820505 6.748553 8.843628 4.820528 5.594296 28 C 4.865263 8.865835 10.773465 3.501910 7.877763 29 C 4.201956 7.785052 9.922348 3.501764 6.885868 30 C 5.056010 8.788079 10.840018 2.586259 7.930618 31 C 6.448483 9.941454 12.018994 1.159561 9.250384 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017793 2.715226 4.196072 9.464403 2.150590 34 H 3.977652 3.295389 3.911184 11.033737 2.194109 35 H 2.727814 5.317391 7.084552 9.207439 2.809682 36 H 4.013312 5.451973 6.765732 10.959604 2.750763 37 H 3.219197 6.383879 7.831075 10.051029 3.485416 38 H 3.790003 2.022842 4.123777 9.716361 1.926985 39 H 5.191651 3.547490 4.891103 11.394719 2.708173 40 H 7.568696 5.763563 5.187532 15.010761 4.704404 41 H 7.498563 5.172979 5.592718 13.845724 4.699414 42 H 6.386679 3.221632 2.148601 13.040639 3.915747 43 H 3.348696 7.281808 8.626859 7.722536 5.747006 44 H 7.239503 2.096557 2.144253 12.324700 4.891246 45 H 4.094886 8.304342 9.957595 5.620082 7.044964 46 H 2.438862 6.064721 8.217610 5.637022 4.838446 47 H 5.828487 9.780655 11.619487 3.483735 8.844224 48 H 4.828515 7.984456 10.186883 3.483564 7.229447 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400563 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816255 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544053 6.993837 5.289807 3.574038 25 C 5.581899 3.464011 3.998348 6.491611 6.157064 26 C 6.148078 6.641872 8.275832 6.581774 4.716048 27 C 5.193602 5.855021 7.017625 5.293060 4.109040 28 C 7.334701 7.787172 9.377773 7.640231 5.960082 29 C 6.551964 7.125532 8.283544 6.557391 5.490749 30 C 7.512256 8.002907 9.385552 7.633567 6.287920 31 C 8.883956 9.332405 10.683367 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736591 39 H 3.718165 3.897221 2.125150 3.560758 4.885663 40 H 5.153964 5.039861 3.415769 5.641037 6.465977 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230441 5.516700 43 H 4.933420 5.329697 7.130501 5.814560 3.485213 44 H 6.436109 4.443656 4.779987 7.212142 7.011161 45 H 6.334653 6.773791 8.533725 6.910381 4.843384 46 H 4.539676 5.299250 6.185958 4.506517 3.701972 47 H 8.272091 8.666207 10.353242 8.623262 6.853545 48 H 7.011936 7.589945 8.540392 6.864727 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182264 6.836474 4.138224 4.804116 22 C 6.631671 7.218598 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715184 1.466500 9.231236 9.083482 25 C 4.525719 4.135705 7.347300 5.119579 4.766335 26 C 9.090072 9.062552 2.502876 10.450991 10.430044 27 C 8.091665 7.500124 2.474412 9.379041 8.864377 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407512 8.662797 3.750553 10.676333 10.014045 30 C 10.429313 9.877556 4.258803 11.740249 11.245348 31 C 11.772177 11.092171 5.685481 13.067063 12.447792 32 H 2.762475 3.830726 4.305397 3.980666 4.796937 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650997 4.234489 5.202746 35 H 4.557935 3.782474 4.044920 5.573191 4.940648 36 H 3.381488 2.936556 5.318356 4.156436 3.786628 37 H 4.560224 4.568664 4.300819 5.513718 5.517133 38 H 3.949351 2.842644 4.895409 4.994827 4.151202 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353146 4.695439 7.065716 4.017385 5.210513 43 H 7.544014 8.250231 2.210283 8.889646 9.512393 44 H 5.393264 4.648685 8.085244 5.858490 5.160906 45 H 9.206331 9.448684 2.733147 10.574228 10.794307 46 H 7.338026 6.552465 2.660211 8.576786 7.901067 47 H 11.206761 11.074435 4.640932 12.568362 12.452173 48 H 9.750058 8.750493 4.615133 10.960459 10.063490 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761456 8.800995 0.000000 24 C 7.896162 2.531850 9.738074 0.000000 25 C 2.087129 7.657137 5.202367 8.122367 0.000000 26 C 8.912020 3.017936 11.033319 1.399095 9.211200 27 C 8.140942 3.764919 9.692025 1.398718 8.031349 28 C 9.995255 4.397660 12.129704 2.417545 10.091978 29 C 9.311903 4.943820 10.918191 2.418290 9.023399 30 C 10.180742 5.202235 12.081991 2.792497 10.010063 31 C 11.435973 6.605465 13.346894 4.219194 11.123326 32 H 4.767364 4.221349 4.829373 5.677517 5.908338 33 H 3.238353 3.780925 6.088336 4.661782 3.880024 34 H 2.642350 4.406187 5.187508 5.937276 4.126708 35 H 6.316050 4.846364 5.701783 4.825976 6.494119 36 H 5.972494 5.788609 4.296803 6.344106 6.424787 37 H 6.863834 4.692763 5.909633 5.329517 7.510079 38 H 3.744432 5.590378 5.040450 5.599356 3.221511 39 H 4.668133 7.182936 3.363000 7.318868 4.213469 40 H 4.589900 8.502854 2.156405 9.959573 5.817656 41 H 5.635229 9.353976 2.137014 9.740751 5.274195 42 H 1.077115 6.822263 4.895851 8.238248 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440971 44 H 3.128000 8.504367 5.727435 8.732388 1.077059 45 H 9.000755 2.719393 11.276765 2.156605 9.518178 46 H 7.564419 4.027195 8.791888 2.139454 7.352846 47 H 10.826361 5.055562 13.115513 3.397027 10.980814 48 H 9.685516 5.882181 11.069355 3.398071 9.184601 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702834 5.015455 6.812534 6.246668 7.051482 34 H 6.926109 6.455712 8.163719 7.767712 8.539659 35 H 6.178033 4.575530 7.103510 5.757187 6.927190 36 H 7.653876 6.268800 8.694722 7.498277 8.630454 37 H 6.517005 5.459060 7.590393 6.699658 7.673570 38 H 6.893163 5.304375 7.759149 6.382714 7.540162 39 H 8.694832 6.926216 9.576350 7.996861 9.269803 40 H 11.122582 10.212825 12.353139 11.537414 12.547654 41 H 11.112824 9.388611 12.037281 10.458555 11.743535 42 H 9.189130 8.637071 10.351254 9.863123 10.662412 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824029 8.501906 10.603470 9.386271 10.405855 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369727 3.318825 0.000000 34 H 9.909634 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970903 2.478217 4.894753 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454300 39 H 10.416285 4.278370 4.487961 4.651815 3.448697 40 H 13.900908 4.516141 6.118426 4.701627 6.456242 41 H 12.881490 5.765937 6.551650 6.204200 5.486982 42 H 11.963629 4.685915 3.630384 2.540571 6.708077 43 H 6.614387 5.154723 4.596225 5.166086 5.904497 44 H 11.431853 6.842613 4.767202 5.174685 7.102911 45 H 4.570296 6.834551 5.859176 6.894200 6.664323 46 H 4.584629 5.546047 4.577525 5.998538 3.685763 47 H 2.667699 8.937589 7.673763 8.976694 8.130989 48 H 2.667345 8.015180 6.766069 8.330117 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792654 0.000000 39 H 3.061475 4.608892 2.381230 0.000000 40 H 4.977977 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337568 4.233709 43 H 6.830313 5.665797 6.565459 8.234398 9.341075 44 H 7.102101 8.264604 3.738405 4.569297 6.585291 45 H 7.989392 6.769425 7.382068 9.192564 11.158771 46 H 5.410867 4.803453 4.448986 5.924433 9.460424 47 H 9.689965 8.521329 8.766939 10.624888 13.251716 48 H 7.718210 7.075939 6.508047 7.981003 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468516 4.156261 9.291878 0.000000 45 H 11.550451 9.158577 2.244482 10.208124 0.000000 46 H 8.378211 8.119758 4.776443 7.796034 4.282053 47 H 13.082085 11.137531 4.688973 11.499895 2.448325 48 H 10.401993 10.321780 6.323698 9.439434 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196119168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797955945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000421 -0.000003132 -0.000001954 2 9 0.000000410 -0.000003332 -0.000000853 3 9 0.000000137 0.000000007 -0.000000514 4 8 -0.000000205 0.000001374 0.000000652 5 7 -0.000000736 -0.000001740 0.000002930 6 7 0.000000173 0.000000203 -0.000001147 7 7 -0.000000050 0.000000522 0.000004267 8 7 -0.000000218 -0.000001652 0.000005897 9 7 -0.000000302 0.000004822 0.000000322 10 6 0.000000029 -0.000000360 0.000000021 11 6 0.000000448 -0.000000587 -0.000001760 12 6 -0.000000116 -0.000001925 0.000001323 13 6 0.000000022 -0.000000215 -0.000000149 14 6 0.000000622 0.000000998 -0.000003136 15 6 0.000000743 -0.000001126 -0.000001909 16 6 0.000000185 -0.000001774 -0.000000502 17 6 -0.000000112 0.000001417 0.000000157 18 6 0.000000190 -0.000000584 -0.000001761 19 6 0.000000329 -0.000001708 -0.000000664 20 6 -0.000000139 0.000001499 0.000000022 21 6 -0.000001126 -0.000003086 0.000003369 22 6 0.000000594 -0.000002605 -0.000001561 23 6 0.000000054 -0.000000069 -0.000000442 24 6 0.000000243 0.000000533 -0.000001015 25 6 -0.000001981 -0.000001583 0.000004468 26 6 0.000000188 -0.000000184 -0.000001001 27 6 0.000000009 0.000002343 -0.000000645 28 6 0.000000096 0.000000960 -0.000000736 29 6 -0.000000128 0.000003401 -0.000000110 30 6 0.000000026 0.000002798 -0.000000507 31 6 -0.000000651 0.000003854 0.000000271 32 1 0.000000652 -0.000001797 -0.000002394 33 1 -0.000000252 -0.000001628 0.000001653 34 1 0.000000018 -0.000003166 0.000000765 35 1 0.000000397 0.000002182 -0.000002562 36 1 0.000000609 0.000001330 -0.000003187 37 1 0.000000902 0.000000740 -0.000004429 38 1 -0.000000507 0.000001450 0.000001896 39 1 -0.000000273 0.000002609 0.000000473 40 1 0.000000413 -0.000002932 -0.000001018 41 1 -0.000000243 0.000002766 0.000000233 42 1 -0.000000367 -0.000004166 0.000003025 43 1 0.000000671 -0.000003408 -0.000001593 44 1 -0.000001328 0.000000469 0.000006220 45 1 0.000000399 -0.000001580 -0.000001327 46 1 -0.000000030 0.000002838 -0.000000507 47 1 0.000000138 0.000000393 -0.000000681 48 1 -0.000000353 0.000004830 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000101 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= -2.50D-11 DEPred=-2.23D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.60189385D-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: 0.31060 0.68940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79167 0.00000 -0.00000 0.00000 -0.00000 1.79167 A9 1.87201 0.00000 -0.00000 0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 -0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 0.00000 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-0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.104172D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599840 2 9 0 -3.557522 -0.954964 1.730058 3 9 0 -6.923280 -0.957160 -1.512506 4 8 0 -0.782782 0.322838 -1.210378 5 7 0 -2.190309 1.985950 0.815409 6 7 0 1.565142 -1.041408 0.233791 7 7 0 -1.982455 2.729213 -0.292474 8 7 0 -3.806087 3.454695 0.810832 9 7 0 8.666802 0.761352 -1.745553 10 6 0 -1.503948 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272755 12 6 0 -1.380800 0.813993 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470793 -0.935635 15 6 0 0.493390 -1.361061 0.887093 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407210 -0.213511 -1.795957 18 6 0 2.658290 -0.932641 1.062050 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733964 -0.399600 -2.159410 21 6 0 -3.286104 2.421694 1.449397 22 6 0 2.398953 -1.179843 2.382895 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572924 0.480648 25 6 0 -2.976472 3.597024 -0.247315 26 6 0 5.120963 -0.529038 1.253717 27 6 0 4.036775 -0.265053 -0.881354 28 6 0 6.332990 -0.185542 0.687570 29 6 0 5.244108 0.079066 -1.459189 30 6 0 6.400924 0.121006 -0.675744 31 6 0 7.650911 0.474440 -1.265730 32 1 0 -1.516425 -1.984726 1.025782 33 1 0 -0.338446 1.115717 1.144994 34 1 0 -1.705063 0.377085 1.998843 35 1 0 -0.101383 -2.047759 -1.676945 36 1 0 -1.756112 -2.607122 -1.386232 37 1 0 -0.393853 -3.444483 -0.632681 38 1 0 -1.026627 1.258999 -1.300814 39 1 0 -2.679435 0.074234 -2.539687 40 1 0 -5.971772 -1.258454 0.891821 41 1 0 -5.066952 -0.258618 -3.176643 42 1 0 -3.653568 1.968081 2.354595 43 1 0 3.073659 -1.158544 3.221168 44 1 0 -3.098456 4.356340 -1.001382 45 1 0 5.086127 -0.769511 2.306674 46 1 0 3.136945 -0.299083 -1.476891 47 1 0 7.227885 -0.155305 1.291826 48 1 0 5.297879 0.316003 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941246 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852336 4.488277 6.284074 2.841198 1.350203 8 N 7.008614 4.511302 5.880413 4.799395 2.183568 9 N 9.328522 12.824184 15.686243 9.474879 11.222077 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543431 2.883901 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664620 19 C 6.520856 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785903 3.399155 5.780880 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029224 5.791423 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665806 25 C 6.972066 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701977 12.365236 6.453810 7.744158 27 C 4.963108 8.060322 11.000007 4.866415 6.835393 28 C 6.063483 9.975020 13.459733 7.382064 8.796496 29 C 6.277298 9.418556 12.211549 6.036947 8.005033 30 C 6.748448 10.301273 13.393917 7.206400 8.916885 31 C 8.171240 11.689606 14.646413 8.435237 10.171795 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236947 3.872011 7.397240 2.524651 2.072517 34 H 3.184647 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910480 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909481 4.667874 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302911 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648135 2.990562 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586720 44 H 7.925307 5.990113 6.566872 4.655659 3.121571 45 H 4.421452 8.664845 12.603460 6.928706 7.922308 46 H 4.892314 7.451885 10.081788 3.977697 6.233430 47 H 6.760436 10.823885 14.448623 8.405975 9.670280 48 H 7.097881 9.900881 12.327871 6.218390 8.362564 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926599 13.013922 0.000000 10 C 3.206094 2.955353 4.401926 10.343953 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431959 1.543457 13 C 4.636088 3.281086 4.147201 11.760155 1.526418 14 C 2.980688 5.377075 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245449 12.876864 2.557954 17 C 5.434112 3.598613 4.517763 12.113408 2.540567 18 C 1.375796 6.064687 7.816649 6.845032 4.389745 19 C 6.826810 4.960225 4.705506 14.159719 3.846174 20 C 6.768904 4.565712 4.953673 13.457325 3.829718 21 C 6.083203 2.197313 1.321075 12.483445 3.520755 22 C 2.309340 6.452523 7.902711 7.752305 4.739245 23 C 7.345144 5.140579 5.021291 14.397191 4.310287 24 C 2.448479 6.838360 8.750750 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076903 4.057656 26 C 3.734519 7.966521 9.785627 4.820134 6.773410 27 C 2.820505 6.748595 8.843670 4.820528 5.594314 28 C 4.865265 8.865828 10.773458 3.501910 7.877762 29 C 4.201956 7.785095 9.922393 3.501764 6.885885 30 C 5.056011 8.788099 10.840040 2.586259 7.930627 31 C 6.448484 9.941477 12.019019 1.159561 9.250394 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017801 2.715225 4.196072 9.464424 2.150590 34 H 3.977658 3.295389 3.911184 11.033754 2.194109 35 H 2.727812 5.317392 7.084551 9.207435 2.809683 36 H 4.013310 5.451973 6.765731 10.959601 2.750763 37 H 3.219193 6.383880 7.831074 10.051019 3.485416 38 H 3.790006 2.022842 4.123776 9.716378 1.926985 39 H 5.191654 3.547487 4.891098 11.394730 2.708173 40 H 7.568697 5.763566 5.187535 15.010769 4.704404 41 H 7.498566 5.172977 5.592712 13.845733 4.699414 42 H 6.386686 3.221632 2.148601 13.040664 3.915747 43 H 3.348696 7.281800 8.626853 7.722535 5.747003 44 H 7.239508 2.096557 2.144254 12.324732 4.891244 45 H 4.094888 8.304305 9.957557 5.620081 7.044952 46 H 2.438862 6.064789 8.217677 5.637022 4.838474 47 H 5.828488 9.780634 11.619466 3.483735 8.844218 48 H 4.828515 7.984521 10.186950 3.483564 7.229471 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473602 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148080 6.641863 8.275829 6.581781 4.716048 27 C 5.193603 5.855052 7.017639 5.293047 4.109041 28 C 7.334702 7.787169 9.377773 7.640236 5.960083 29 C 6.551965 7.125563 8.283558 6.557379 5.490749 30 C 7.512258 8.002922 9.385560 7.633564 6.287920 31 C 8.883957 9.332422 10.683375 8.931431 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756099 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011160 45 H 6.334655 6.773766 8.533715 6.910395 4.843385 46 H 4.539677 5.299299 6.185980 4.506493 3.701973 47 H 8.272093 8.666195 10.353238 8.623271 6.853545 48 H 7.011937 7.589988 8.540413 6.864709 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836478 4.138223 4.804112 22 C 6.631669 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090069 9.062549 2.502876 10.450989 10.430042 27 C 8.091677 7.500137 2.474412 9.379052 8.864389 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429320 9.877563 4.258804 11.740256 11.245355 31 C 11.772185 11.092179 5.685481 13.067071 12.447800 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940649 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017385 5.210510 43 H 7.544012 8.250230 2.210283 8.889644 9.512392 44 H 5.393264 4.648678 8.085246 5.858489 5.160899 45 H 9.206322 9.448676 2.733147 10.574221 10.794301 46 H 7.338045 6.552487 2.660212 8.576803 7.901085 47 H 11.206757 11.074431 4.640932 12.568358 12.452170 48 H 9.750076 8.750513 4.615134 10.960475 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896172 2.531850 9.738077 0.000000 25 C 2.087128 7.657131 5.202363 8.122377 0.000000 26 C 8.912009 3.017934 11.033317 1.399095 9.211186 27 C 8.140981 3.764920 9.692036 1.398718 8.031393 28 C 9.995251 4.397659 12.129704 2.417545 10.091972 29 C 9.311944 4.943821 10.918203 2.418290 9.023447 30 C 10.180762 5.202235 12.081997 2.792497 10.010086 31 C 11.435997 6.605465 13.346901 4.219194 11.123353 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780919 6.088336 4.661792 3.880025 34 H 2.642350 4.406185 5.187507 5.937284 4.126708 35 H 6.316050 4.846366 5.701783 4.825975 6.494117 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692767 5.909633 5.329513 7.510076 38 H 3.744431 5.590372 5.040451 5.599361 3.221509 39 H 4.668127 7.182935 3.363000 7.318871 4.213461 40 H 4.589901 8.502854 2.156405 9.959575 5.817656 41 H 5.635223 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822260 4.895848 8.238258 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504361 5.727431 8.732397 1.077059 45 H 9.000721 2.719390 11.276758 2.156605 9.518141 46 H 7.564480 4.027197 8.791905 2.139454 7.352916 47 H 10.826344 5.055560 13.115510 3.397028 10.980794 48 H 9.685575 5.882182 11.069371 3.398071 9.184672 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702823 5.015493 6.812530 6.246704 7.051499 34 H 6.926103 6.455740 8.163717 7.767739 8.539673 35 H 6.178041 4.575517 7.103516 5.757176 6.927188 36 H 7.653882 6.268789 8.694727 7.498267 8.630452 37 H 6.517017 5.459036 7.590400 6.699635 7.673562 38 H 6.893153 5.304405 7.759145 6.382745 7.540175 39 H 8.694830 6.926230 9.576350 7.996877 9.269811 40 H 11.122580 10.212835 12.353138 11.537424 12.547660 41 H 11.112822 9.388622 12.037282 10.458567 11.743542 42 H 9.189120 8.637107 10.351251 9.863161 10.662431 43 H 2.908366 4.307738 4.241354 5.305493 5.281464 44 H 9.824013 8.501953 10.603463 9.386321 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318824 0.000000 34 H 9.909649 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821677 1.768294 38 H 8.713003 4.021778 2.544818 3.482210 3.454301 39 H 10.416294 4.278373 4.487960 4.651814 3.448700 40 H 13.900915 4.516141 6.118426 4.701626 6.456240 41 H 12.881498 5.765940 6.551649 6.204198 5.486984 42 H 11.963651 4.685916 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596218 5.166083 5.904499 44 H 11.431882 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834554 5.859145 6.894179 6.664337 46 H 4.584628 5.546045 4.577584 5.998580 3.685737 47 H 2.667699 8.937590 7.673749 8.976684 8.130999 48 H 2.667345 8.015179 6.766119 8.330154 5.952856 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337564 4.233711 43 H 6.830314 5.665802 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989405 6.769450 7.382044 9.192555 11.158763 46 H 5.410847 4.803412 4.449039 5.924456 9.460439 47 H 9.689974 8.521344 8.766926 10.624884 13.251712 48 H 7.718193 7.075904 6.508093 7.981026 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550445 9.158546 2.244476 10.208084 0.000000 46 H 8.378228 8.119814 4.776446 7.796107 4.282053 47 H 13.082083 11.137516 4.688970 11.499872 2.448325 48 H 10.402011 10.321834 6.323700 9.439510 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193403091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795239850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3364 3098. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000742 -0.000003172 -0.000002059 2 9 0.000000409 -0.000003341 -0.000000809 3 9 0.000000111 0.000000003 -0.000000526 4 8 -0.000000229 0.000001400 0.000000625 5 7 -0.000000508 -0.000001711 0.000002844 6 7 0.000000353 0.000000209 -0.000001544 7 7 -0.000000767 -0.000000095 0.000004157 8 7 -0.000000845 -0.000001920 0.000005186 9 7 -0.000000401 0.000004835 0.000000375 10 6 -0.000000005 -0.000000268 0.000000031 11 6 0.000000439 -0.000000622 -0.000001892 12 6 -0.000000211 -0.000001761 0.000001354 13 6 0.000000045 -0.000000230 -0.000000145 14 6 0.000000596 0.000001003 -0.000003100 15 6 0.000000301 -0.000001153 -0.000001597 16 6 0.000000245 -0.000001735 -0.000000557 17 6 -0.000000136 0.000001396 0.000000150 18 6 0.000000412 -0.000000662 -0.000001088 19 6 0.000000243 -0.000001710 -0.000000698 20 6 -0.000000097 0.000001498 0.000000030 21 6 -0.000000609 -0.000003053 0.000003596 22 6 0.000000491 -0.000002530 -0.000001712 23 6 0.000000106 -0.000000061 -0.000000405 24 6 0.000000148 0.000000491 -0.000000953 25 6 -0.000001240 -0.000000802 0.000005001 26 6 0.000000305 -0.000000193 -0.000001024 27 6 -0.000000046 0.000002356 -0.000000629 28 6 0.000000076 0.000000911 -0.000000720 29 6 -0.000000124 0.000003484 -0.000000241 30 6 -0.000000093 0.000002745 -0.000000228 31 6 -0.000000305 0.000003896 0.000000080 32 1 0.000000639 -0.000001811 -0.000002372 33 1 -0.000000245 -0.000001642 0.000001649 34 1 0.000000043 -0.000003172 0.000000788 35 1 0.000000421 0.000002205 -0.000002594 36 1 0.000000604 0.000001334 -0.000003185 37 1 0.000000918 0.000000718 -0.000004419 38 1 -0.000000500 0.000001417 0.000001898 39 1 -0.000000279 0.000002595 0.000000472 40 1 0.000000416 -0.000002924 -0.000001009 41 1 -0.000000235 0.000002755 0.000000242 42 1 -0.000000414 -0.000004212 0.000003113 43 1 0.000000559 -0.000003412 -0.000001741 44 1 -0.000001379 0.000000439 0.000006226 45 1 0.000000393 -0.000001625 -0.000001357 46 1 -0.000000100 0.000002885 -0.000000559 47 1 0.000000112 0.000000349 -0.000000729 48 1 -0.000000359 0.000004893 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000035 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= -4.09D-12 DEPred=-4.10D-11 R= 9.97D-02 Trust test= 9.97D-02 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.64765069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68942 0.31058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.219542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564551 2.599843 2 9 0 -3.557523 -0.954961 1.730059 3 9 0 -6.923279 -0.957161 -1.512508 4 8 0 -0.782780 0.322836 -1.210377 5 7 0 -2.190308 1.985951 0.815407 6 7 0 1.565141 -1.041407 0.233794 7 7 0 -1.982451 2.729213 -0.292476 8 7 0 -3.806083 3.454698 0.810828 9 7 0 8.666798 0.761356 -1.745556 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272758 12 6 0 -1.380800 0.813993 1.059566 13 6 0 -2.968589 -0.394120 -0.487055 14 6 0 -0.774474 -2.470796 -0.935630 15 6 0 0.493389 -1.361061 0.887096 16 6 0 -3.929601 -0.772991 0.443071 17 6 0 -3.407208 -0.213514 -1.795958 18 6 0 2.658290 -0.932641 1.062052 19 6 0 -5.260554 -0.968899 0.133982 20 6 0 -4.733962 -0.399603 -2.159412 21 6 0 -3.286104 2.421696 1.449394 22 6 0 2.398954 -1.179842 2.382897 23 6 0 -5.637167 -0.774500 -1.182767 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597021 -0.247322 26 6 0 5.120965 -0.529052 1.253713 27 6 0 4.036770 -0.265038 -0.881351 28 6 0 6.332992 -0.185554 0.687566 29 6 0 5.244103 0.079082 -1.459186 30 6 0 6.400922 0.121008 -0.675745 31 6 0 7.650908 0.474443 -1.265732 32 1 0 -1.516426 -1.984725 1.025786 33 1 0 -0.338446 1.115716 1.144994 34 1 0 -1.705064 0.377086 1.998843 35 1 0 -0.101383 -2.047763 -1.676942 36 1 0 -1.756112 -2.607126 -1.386227 37 1 0 -0.393853 -3.444485 -0.632675 38 1 0 -1.026625 1.258996 -1.300815 39 1 0 -2.679433 0.074229 -2.539687 40 1 0 -5.971773 -1.258452 0.891821 41 1 0 -5.066949 -0.258622 -3.176645 42 1 0 -3.653567 1.968085 2.354592 43 1 0 3.073660 -1.158543 3.221169 44 1 0 -3.098453 4.356337 -1.001389 45 1 0 5.086132 -0.769537 2.306668 46 1 0 3.136938 -0.299058 -1.476884 47 1 0 7.227889 -0.155328 1.291818 48 1 0 5.297871 0.316030 -2.511866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075634 4.858659 7 N 5.852335 4.488277 6.284076 2.841197 1.350203 8 N 7.008614 4.511304 5.880417 4.799395 2.183568 9 N 9.328522 12.824183 15.686240 9.474875 11.222073 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543431 2.883900 6.361731 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921463 4.310582 5.664620 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583731 21 C 5.785903 3.399155 5.780881 4.212627 1.338873 22 C 1.710329 5.996364 10.105830 5.029224 5.791424 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066700 5.110271 6.665805 25 C 6.972065 4.996819 6.157805 4.057098 2.083985 26 C 4.692451 8.701980 12.365237 6.453810 7.744163 27 C 4.963108 8.060319 11.000003 4.866408 6.835381 28 C 6.063483 9.975022 13.459733 7.382063 8.796500 29 C 6.277298 9.418553 12.211544 6.036940 8.005022 30 C 6.748448 10.301273 13.393914 7.206396 8.916881 31 C 8.171240 11.689606 14.646409 8.435232 10.171790 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236946 3.872010 7.397240 2.524652 2.072518 34 H 3.184648 2.297433 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910478 2.510323 5.181337 36 H 4.820732 3.960551 5.425674 3.092405 5.111954 37 H 3.909481 4.667874 7.042321 3.831150 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408295 42 H 5.648136 2.990563 5.848294 4.863874 2.123803 43 H 2.442527 6.799812 11.062868 6.058483 6.586721 44 H 7.925306 5.990111 6.566871 4.655658 3.121571 45 H 4.421453 8.664851 12.603462 6.928710 7.922320 46 H 4.892313 7.451879 10.081782 3.977684 6.233411 47 H 6.760437 10.823889 14.448624 8.405977 9.670288 48 H 7.097881 9.900876 12.327864 6.218379 8.362548 6 7 8 9 10 6 N 0.000000 7 N 5.203840 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926592 13.013914 0.000000 10 C 3.206093 2.955353 4.401927 10.343950 0.000000 11 C 2.479771 4.452520 5.824831 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431956 1.543457 13 C 4.636087 3.281087 4.147204 11.760152 1.526418 14 C 2.980688 5.377076 6.881297 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245452 12.876862 2.557954 17 C 5.434110 3.598615 4.517766 12.113403 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389745 19 C 6.826809 4.960227 4.705509 14.159716 3.846174 20 C 6.768903 4.565714 4.953677 13.457321 3.829718 21 C 6.083202 2.197313 1.321075 12.483441 3.520755 22 C 2.309340 6.452522 7.902712 7.752305 4.739245 23 C 7.345143 5.140580 5.021295 14.397188 4.310287 24 C 2.448478 6.838356 8.750747 5.378755 5.505761 25 C 6.509434 1.320305 1.352107 12.076896 4.057655 26 C 3.734519 7.966525 9.785633 4.820134 6.773412 27 C 2.820505 6.748581 8.843656 4.820528 5.594308 28 C 4.865264 8.865830 10.773462 3.501909 7.877763 29 C 4.201956 7.785081 9.922379 3.501764 6.885880 30 C 5.056011 8.788093 10.840034 2.586259 7.930624 31 C 6.448483 9.941470 12.019013 1.159561 9.250391 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017799 2.715225 4.196071 9.464421 2.150590 34 H 3.977658 3.295388 3.911184 11.033753 2.194109 35 H 2.727813 5.317392 7.084552 9.207435 2.809682 36 H 4.013311 5.451975 6.765733 10.959601 2.750763 37 H 3.219194 6.383880 7.831076 10.051020 3.485416 38 H 3.790004 2.022842 4.123777 9.716372 1.926985 39 H 5.191652 3.547489 4.891101 11.394725 2.708173 40 H 7.568697 5.763567 5.187538 15.010767 4.704404 41 H 7.498564 5.172979 5.592716 13.845728 4.699414 42 H 6.386685 3.221632 2.148601 13.040660 3.915748 43 H 3.348696 7.281800 8.626854 7.722536 5.747004 44 H 7.239505 2.096557 2.144253 12.324724 4.891243 45 H 4.094887 8.304317 9.957570 5.620081 7.044956 46 H 2.438862 6.064766 8.217655 5.637022 4.838465 47 H 5.828488 9.780641 11.619474 3.483735 8.844221 48 H 4.828515 7.984500 10.186929 3.483564 7.229463 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376802 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993839 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491607 6.157062 26 C 6.148079 6.641868 8.275830 6.581778 4.716048 27 C 5.193603 5.855044 7.017634 5.293051 4.109041 28 C 7.334702 7.787173 9.377773 7.640234 5.960083 29 C 6.551965 7.125555 8.283553 6.557382 5.490749 30 C 7.512257 8.002920 9.385557 7.633564 6.287920 31 C 8.883957 9.332419 10.683372 8.931431 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736588 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011158 45 H 6.334654 6.773776 8.533719 6.910390 4.843384 46 H 4.539677 5.299285 6.185972 4.506500 3.701973 47 H 8.272092 8.666202 10.353239 8.623267 6.853545 48 H 7.011936 7.589976 8.540406 6.864714 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182261 6.836478 4.138224 4.804113 22 C 6.631671 7.218596 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715186 1.466500 9.231238 9.083484 25 C 4.525717 4.135696 7.347301 5.119576 4.766326 26 C 9.090071 9.062549 2.502876 10.450990 10.430042 27 C 8.091673 7.500131 2.474412 9.379048 8.864383 28 C 10.282299 10.051874 3.768529 11.633159 11.429285 29 C 9.407521 8.662806 3.750553 10.676341 10.014052 30 C 10.429318 9.877560 4.258804 11.740254 11.245352 31 C 11.772183 11.092175 5.685481 13.067068 12.447796 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630850 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557932 3.782474 4.044920 5.573188 4.940647 36 H 3.381484 2.936558 5.318356 4.156432 3.786630 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842645 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353149 4.695437 7.065721 4.017386 5.210511 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393262 4.648677 8.085244 5.858488 5.160898 45 H 9.206327 9.448679 2.733147 10.574224 10.794303 46 H 7.338039 6.552478 2.660212 8.576796 7.901077 47 H 11.206760 11.074432 4.640932 12.568360 12.452170 48 H 9.750070 8.750505 4.615134 10.960469 10.063500 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761454 8.800995 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657132 5.202361 8.122374 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211192 27 C 8.140970 3.764920 9.692031 1.398718 8.031379 28 C 9.995255 4.397660 12.129704 2.417545 10.091976 29 C 9.311933 4.943820 10.918198 2.418290 9.023433 30 C 10.180758 5.202235 12.081995 2.792497 10.010080 31 C 11.435992 6.605465 13.346898 4.219194 11.123346 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780919 6.088336 4.661791 3.880025 34 H 2.642349 4.406187 5.187507 5.937284 4.126707 35 H 6.316049 4.846366 5.701782 4.825975 6.494115 36 H 5.972493 5.788610 4.296802 6.344105 6.424782 37 H 6.863833 4.692766 5.909633 5.329513 7.510075 38 H 3.744431 5.590371 5.040451 5.599358 3.221508 39 H 4.668128 7.182934 3.363000 7.318869 4.213459 40 H 4.589902 8.502855 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740752 5.274184 42 H 1.077115 6.822262 4.895850 8.238258 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440966 44 H 3.128000 8.504361 5.727430 8.732394 1.077059 45 H 9.000735 2.719391 11.276761 2.156605 9.518155 46 H 7.564461 4.027197 8.791898 2.139454 7.352892 47 H 10.826353 5.055561 13.115511 3.397027 10.980803 48 H 9.685558 5.882182 11.069364 3.398071 9.184650 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492605 8.367419 33 H 5.702829 5.015483 6.812535 6.246696 7.051497 34 H 6.926109 6.455734 8.163722 7.767734 8.539672 35 H 6.178038 4.575520 7.103513 5.757179 6.927188 36 H 7.653880 6.268793 8.694724 7.498269 8.630452 37 H 6.517011 5.459042 7.590396 6.699641 7.673562 38 H 6.893155 5.304394 7.759145 6.382734 7.540170 39 H 8.694829 6.926223 9.576349 7.996870 9.269806 40 H 11.122582 10.212832 12.353140 11.537421 12.547658 41 H 11.112822 9.388617 12.037280 10.458561 11.743538 42 H 9.189127 8.637098 10.351256 9.863152 10.662429 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824019 8.501937 10.603466 9.386305 10.405872 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369743 3.318823 0.000000 34 H 9.909649 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970894 2.478217 4.894753 4.821677 1.768294 38 H 8.712997 4.021778 2.544818 3.482210 3.454301 39 H 10.416289 4.278373 4.487961 4.651814 3.448698 40 H 13.900913 4.516142 6.118426 4.701626 6.456239 41 H 12.881493 5.765940 6.551649 6.204198 5.486982 42 H 11.963648 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596219 5.166086 5.904498 44 H 11.431874 6.842610 4.767203 5.174684 7.102907 45 H 4.570295 6.834553 5.859157 6.894190 6.664332 46 H 4.584628 5.546045 4.577567 5.998569 3.685745 47 H 2.667699 8.937590 7.673756 8.976692 8.130995 48 H 2.667345 8.015179 6.766106 8.330145 5.952862 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061480 4.608896 2.381230 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988950 4.556932 5.337565 4.233712 43 H 6.830314 5.665800 6.565452 8.234396 9.341076 44 H 7.102097 8.264601 3.738402 4.569287 6.585291 45 H 7.989400 6.769440 7.382051 9.192557 11.158767 46 H 5.410853 4.803424 4.449020 5.924446 9.460433 47 H 9.689970 8.521337 8.766930 10.624884 13.251715 48 H 7.718198 7.075914 6.508077 7.981016 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392853 7.468758 0.000000 44 H 5.468506 4.156261 9.291872 0.000000 45 H 11.550446 9.158560 2.244478 10.208098 0.000000 46 H 8.378220 8.119797 4.776445 7.796082 4.282053 47 H 13.082082 11.137525 4.688971 11.499881 2.448325 48 H 10.402002 10.321819 6.323699 9.439485 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194638365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796475115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2790 2597. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000699 -0.000003420 -0.000002033 2 9 0.000000397 -0.000003352 -0.000000825 3 9 0.000000121 0.000000001 -0.000000522 4 8 -0.000000248 0.000001360 0.000000625 5 7 -0.000000410 -0.000001730 0.000003055 6 7 0.000000349 0.000000050 -0.000001405 7 7 -0.000001269 -0.000000606 0.000003630 8 7 -0.000001429 -0.000002682 0.000004554 9 7 -0.000000446 0.000004829 0.000000389 10 6 0.000000038 -0.000000278 0.000000013 11 6 0.000000431 -0.000000602 -0.000001845 12 6 -0.000000190 -0.000001805 0.000001334 13 6 0.000000052 -0.000000204 -0.000000133 14 6 0.000000611 0.000001013 -0.000003088 15 6 0.000000410 -0.000000903 -0.000001697 16 6 0.000000222 -0.000001730 -0.000000538 17 6 -0.000000123 0.000001397 0.000000154 18 6 0.000000347 -0.000000693 -0.000001356 19 6 0.000000277 -0.000001710 -0.000000685 20 6 -0.000000110 0.000001495 0.000000024 21 6 -0.000000348 -0.000002657 0.000003863 22 6 0.000000513 -0.000002360 -0.000001666 23 6 0.000000084 -0.000000062 -0.000000408 24 6 0.000000170 0.000000482 -0.000000980 25 6 -0.000000552 0.000000163 0.000005731 26 6 0.000000204 -0.000000185 -0.000001041 27 6 -0.000000049 0.000002316 -0.000000546 28 6 0.000000074 0.000000895 -0.000000590 29 6 -0.000000273 0.000003451 -0.000000276 30 6 -0.000000177 0.000002739 -0.000000240 31 6 -0.000000086 0.000003938 -0.000000001 32 1 0.000000638 -0.000001826 -0.000002377 33 1 -0.000000254 -0.000001623 0.000001648 34 1 0.000000049 -0.000003160 0.000000783 35 1 0.000000419 0.000002202 -0.000002590 36 1 0.000000605 0.000001334 -0.000003183 37 1 0.000000914 0.000000720 -0.000004424 38 1 -0.000000522 0.000001435 0.000001910 39 1 -0.000000273 0.000002605 0.000000469 40 1 0.000000414 -0.000002927 -0.000001016 41 1 -0.000000235 0.000002759 0.000000237 42 1 -0.000000383 -0.000004208 0.000003096 43 1 0.000000586 -0.000003396 -0.000001687 44 1 -0.000001403 0.000000403 0.000006194 45 1 0.000000406 -0.000001591 -0.000001351 46 1 -0.000000064 0.000002865 -0.000000550 47 1 0.000000146 0.000000380 -0.000000720 48 1 -0.000000331 0.000004875 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000056 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= 2.77D-11 DEPred=-5.22D-12 R=-5.31D+00 Trust test=-5.31D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.54190166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00001 0.00001 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 -0.00000 0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 -0.00000 0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00001 0.00001 -3.01606 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13917 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00386 D25 3.13246 0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01708 -0.00000 0.00000 -0.00001 -0.00001 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13132 D28 -0.00811 0.00000 0.00000 0.00002 0.00002 -0.00809 D29 3.13888 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0.00000 1.26332 D48 -3.03996 0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10133 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95806 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 -0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 -0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84487 -0.00000 0.00000 -0.00000 -0.00000 1.84487 D64 -1.29067 -0.00000 0.00000 -0.00000 -0.00000 -1.29067 D65 -2.27491 0.00000 0.00000 -0.00000 -0.00000 -2.27491 D66 0.87274 -0.00000 0.00000 -0.00000 -0.00000 0.87273 D67 -0.18634 -0.00000 0.00000 -0.00000 -0.00000 -0.18634 D68 2.96131 -0.00000 0.00000 -0.00000 -0.00000 2.96131 D69 0.00563 -0.00000 0.00000 -0.00000 -0.00000 0.00563 D70 3.13875 -0.00000 0.00000 0.00000 0.00000 3.13875 D71 -3.13569 -0.00000 0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06972 -0.00000 0.00000 -0.00003 -0.00003 -3.06975 D90 0.07157 -0.00000 0.00000 -0.00003 -0.00003 0.07155 D91 0.07389 -0.00000 0.00000 -0.00003 -0.00003 0.07386 D92 -3.06800 -0.00000 0.00000 -0.00003 -0.00003 -3.06803 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.524293D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564557 2.599836 2 9 0 -3.557520 -0.954968 1.730057 3 9 0 -6.923281 -0.957158 -1.512504 4 8 0 -0.782783 0.322841 -1.210379 5 7 0 -2.190309 1.985950 0.815412 6 7 0 1.565142 -1.041408 0.233789 7 7 0 -1.982456 2.729214 -0.292470 8 7 0 -3.806091 3.454691 0.810836 9 7 0 8.666805 0.761347 -1.745551 10 6 0 -1.503948 -0.181640 -0.113383 11 6 0 -0.863044 -1.543066 0.272751 12 6 0 -1.380800 0.813992 1.059567 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470790 -0.935641 15 6 0 0.493390 -1.361061 0.887090 16 6 0 -3.929600 -0.772993 0.443072 17 6 0 -3.407212 -0.213507 -1.795956 18 6 0 2.658290 -0.932642 1.062048 19 6 0 -5.260553 -0.968901 0.133983 20 6 0 -4.733966 -0.399595 -2.159409 21 6 0 -3.286105 2.421691 1.449402 22 6 0 2.398953 -1.179844 2.382893 23 6 0 -5.637170 -0.774497 -1.182764 24 6 0 3.955672 -0.572924 0.480647 25 6 0 -2.976473 3.597026 -0.247308 26 6 0 5.120960 -0.529020 1.253721 27 6 0 4.036780 -0.265073 -0.881359 28 6 0 6.332987 -0.185524 0.687575 29 6 0 5.244114 0.079045 -1.459193 30 6 0 6.400926 0.121003 -0.675744 31 6 0 7.650914 0.474436 -1.265728 32 1 0 -1.516424 -1.984728 1.025777 33 1 0 -0.338446 1.115716 1.144994 34 1 0 -1.705062 0.377082 1.998843 35 1 0 -0.101381 -2.047754 -1.676950 36 1 0 -1.756111 -2.607117 -1.386239 37 1 0 -0.393853 -3.444480 -0.632690 38 1 0 -1.026629 1.259002 -1.300813 39 1 0 -2.679438 0.074240 -2.539686 40 1 0 -5.971771 -1.258457 0.891822 41 1 0 -5.066955 -0.258611 -3.176641 42 1 0 -3.653568 1.968076 2.354598 43 1 0 3.073658 -1.158546 3.221166 44 1 0 -3.098458 4.356342 -1.001373 45 1 0 5.086120 -0.769476 2.306682 46 1 0 3.136954 -0.299117 -1.476900 47 1 0 7.227879 -0.155272 1.291835 48 1 0 5.297889 0.315966 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941245 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858662 7 N 5.852336 4.488278 6.284073 2.841198 1.350203 8 N 7.008614 4.511302 5.880408 4.799393 2.183568 9 N 9.328523 12.824185 15.686248 9.474883 11.222081 10 C 3.786706 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543431 2.883902 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358592 2.807120 4.993326 15 C 1.743286 4.157569 7.805652 2.977166 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251642 9.921463 4.310586 5.664620 19 C 6.520854 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127277 4.583729 21 C 5.785902 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996360 10.105828 5.029225 5.791422 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066703 5.110276 6.665807 25 C 6.972065 4.996822 6.157808 4.057101 2.083985 26 C 4.692450 8.701973 12.365235 6.453808 7.744148 27 C 4.963109 8.060326 11.000013 4.866425 6.835406 28 C 6.063483 9.975016 13.459733 7.382063 8.796489 29 C 6.277298 9.418560 12.211555 6.036956 8.005046 30 C 6.748449 10.301274 13.393920 7.206404 8.916888 31 C 8.171240 11.689607 14.646417 8.435241 10.171799 32 H 2.788484 2.392172 6.060765 3.295982 4.032946 33 H 3.236948 3.872011 7.397240 2.524652 2.072517 34 H 3.184646 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974613 6.910482 2.510323 5.181337 36 H 4.820732 3.960553 5.425676 3.092402 5.111953 37 H 3.909481 4.667873 7.042321 3.831149 5.900324 38 H 5.131473 4.526947 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892373 40 H 6.938874 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749568 5.408293 42 H 5.648134 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799807 11.062865 6.058484 6.586718 44 H 7.925307 5.990114 6.566872 4.655659 3.121571 45 H 4.421452 8.664838 12.603457 6.928701 7.922290 46 H 4.892315 7.451892 10.081796 3.977713 6.233454 47 H 6.760436 10.823880 14.448622 8.405972 9.670267 48 H 7.097882 9.900887 12.327879 6.218402 8.362585 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926606 13.013929 0.000000 10 C 3.206095 2.955353 4.401924 10.343955 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431961 1.543457 13 C 4.636090 3.281086 4.147198 11.760158 1.526418 14 C 2.980688 5.377075 6.881294 10.012013 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245447 12.876867 2.557954 17 C 5.434114 3.598612 4.517759 12.113412 2.540567 18 C 1.375797 6.064688 7.816650 6.845032 4.389746 19 C 6.826810 4.960225 4.705502 14.159722 3.846174 20 C 6.768906 4.565711 4.953668 13.457330 3.829719 21 C 6.083204 2.197313 1.321075 12.483450 3.520754 22 C 2.309340 6.452522 7.902710 7.752306 4.739244 23 C 7.345145 5.140578 5.021286 14.397195 4.310287 24 C 2.448479 6.838362 8.750752 5.378756 5.505763 25 C 6.509439 1.320305 1.352107 12.076909 4.057657 26 C 3.734520 7.966512 9.785618 4.820135 6.773407 27 C 2.820504 6.748612 8.843687 4.820528 5.594320 28 C 4.865265 8.865821 10.773451 3.501910 7.877760 29 C 4.201956 7.785112 9.922410 3.501764 6.885892 30 C 5.056012 8.788104 10.840045 2.586259 7.930629 31 C 6.448484 9.941483 12.019026 1.159561 9.250396 32 H 3.318607 4.916931 5.905594 10.905015 2.132831 33 H 3.017802 2.715225 4.196073 9.464427 2.150590 34 H 3.977658 3.295389 3.911184 11.033755 2.194109 35 H 2.727812 5.317392 7.084550 9.207434 2.809683 36 H 4.013310 5.451972 6.765728 10.959600 2.750762 37 H 3.219193 6.383879 7.831072 10.051018 3.485416 38 H 3.790009 2.022842 4.123775 9.716383 1.926985 39 H 5.191656 3.547486 4.891093 11.394736 2.708172 40 H 7.568697 5.763566 5.187532 15.010771 4.704404 41 H 7.498568 5.172975 5.592706 13.845739 4.699414 42 H 6.386686 3.221632 2.148601 13.040667 3.915747 43 H 3.348696 7.281800 8.626852 7.722536 5.747002 44 H 7.239510 2.096557 2.144254 12.324740 4.891244 45 H 4.094889 8.304287 9.957537 5.620081 7.044946 46 H 2.438861 6.064819 8.217705 5.637022 4.838486 47 H 5.828489 9.780621 11.619452 3.483735 8.844215 48 H 4.828515 7.984546 10.186976 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483951 17 C 3.538371 3.649125 1.392204 3.573064 4.871377 18 C 3.659973 4.400566 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919799 5.544061 6.993842 5.289805 3.574039 25 C 5.581898 3.464011 3.998345 6.491610 6.157064 26 C 6.148080 6.641856 8.275827 6.581786 4.716049 27 C 5.193603 5.855062 7.017645 5.293042 4.109041 28 C 7.334703 7.787164 9.377772 7.640240 5.960083 29 C 6.551966 7.125572 8.283565 6.557374 5.490749 30 C 7.512259 8.002924 9.385562 7.633563 6.287921 31 C 8.883958 9.332424 10.683379 8.931431 7.696352 32 H 1.090422 2.802208 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015016 35 H 2.153178 4.161133 3.517279 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756099 3.736590 39 H 3.718167 3.897219 2.125150 3.560762 4.885665 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516701 43 H 4.933419 5.329691 7.130498 5.814563 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011160 45 H 6.334656 6.773752 8.533710 6.910404 4.843386 46 H 4.539677 5.299318 6.185991 4.506482 3.701973 47 H 8.272094 8.666185 10.353235 8.623277 6.853546 48 H 7.011937 7.590003 8.540422 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182258 6.836478 4.138222 4.804110 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715190 1.466500 9.231239 9.083488 25 C 4.525720 4.135699 7.347303 5.119579 4.766329 26 C 9.090067 9.062548 2.502876 10.450986 10.430042 27 C 8.091682 7.500144 2.474412 9.379057 8.864395 28 C 10.282296 10.051875 3.768529 11.633156 11.429287 29 C 9.407530 8.662819 3.750553 10.676349 10.014064 30 C 10.429322 9.877567 4.258804 11.740258 11.245360 31 C 11.772187 11.092184 5.685482 13.067073 12.447805 32 H 2.762474 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453464 3.630851 5.440121 5.704020 34 H 2.948164 4.200787 4.651000 4.234488 5.202744 35 H 4.557935 3.782478 4.044919 5.573191 4.940652 36 H 3.381486 2.936559 5.318356 4.156435 3.786631 37 H 4.560221 4.568666 4.300819 5.513715 5.517135 38 H 3.949352 2.842644 4.895410 4.994828 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353146 4.695433 7.065720 4.017382 5.210507 43 H 7.544010 8.250229 2.210283 8.889642 9.512391 44 H 5.393265 4.648678 8.085247 5.858490 5.160899 45 H 9.206317 9.448673 2.733147 10.574216 10.794298 46 H 7.338054 6.552498 2.660212 8.576810 7.901094 47 H 11.206753 11.074430 4.640932 12.568355 12.452169 48 H 9.750083 8.750524 4.615134 10.960482 10.063517 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761451 8.800993 0.000000 24 C 7.896172 2.531850 9.738079 0.000000 25 C 2.087129 7.657130 5.202364 8.122379 0.000000 26 C 8.911999 3.017934 11.033316 1.399095 9.211175 27 C 8.140995 3.764921 9.692041 1.398718 8.031411 28 C 9.995243 4.397659 12.129704 2.417546 10.091964 29 C 9.311958 4.943821 10.918209 2.418290 9.023465 30 C 10.180765 5.202235 12.082000 2.792498 10.010090 31 C 11.436001 6.605466 13.346905 4.219195 11.123358 32 H 4.767363 4.221348 4.829374 5.677517 5.908338 33 H 3.238353 3.780917 6.088336 4.661792 3.880025 34 H 2.642350 4.406182 5.187507 5.937283 4.126708 35 H 6.316050 4.846366 5.701786 4.825975 6.494118 36 H 5.972492 5.788611 4.296803 6.344105 6.424783 37 H 6.863832 4.692769 5.909633 5.329514 7.510077 38 H 3.744431 5.590372 5.040450 5.599364 3.221510 39 H 4.668125 7.182935 3.363000 7.318874 4.213460 40 H 4.589900 8.502852 2.156405 9.959575 5.817657 41 H 5.635221 9.353976 2.137014 9.740757 5.274186 42 H 1.077115 6.822258 4.895846 8.238259 3.143541 43 H 7.510249 1.076282 9.768347 2.937915 8.440963 44 H 3.128000 8.504360 5.727431 8.732400 1.077059 45 H 9.000701 2.719389 11.276755 2.156605 9.518120 46 H 7.564504 4.027198 8.791913 2.139454 7.352946 47 H 10.826330 5.055560 13.115508 3.397028 10.980778 48 H 9.685596 5.882183 11.069380 3.398071 9.184700 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702814 5.015505 6.812523 6.246715 7.051501 34 H 6.926095 6.455747 8.163711 7.767746 8.539673 35 H 6.178044 4.575511 7.103519 5.757171 6.927187 36 H 7.653886 6.268785 8.694730 7.498262 8.630452 37 H 6.517025 5.459027 7.590407 6.699627 7.673561 38 H 6.893149 5.304418 7.759142 6.382758 7.540180 39 H 8.694830 6.926238 9.576351 7.996885 9.269816 40 H 11.122577 10.212839 12.353136 11.537429 12.547661 41 H 11.112823 9.388629 12.037283 10.458575 11.743547 42 H 9.189110 8.637119 10.351244 9.863173 10.662434 43 H 2.908365 4.307739 4.241354 5.305494 5.281464 44 H 9.824003 8.501971 10.603455 9.386340 10.405884 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369748 3.318825 0.000000 34 H 9.909651 2.561364 1.772647 0.000000 35 H 8.162636 3.051402 4.245834 4.686478 0.000000 36 H 9.899627 2.502526 4.719788 4.512962 1.770743 37 H 8.970893 2.478216 4.894754 4.821677 1.768294 38 H 8.713008 4.021778 2.544818 3.482209 3.454301 39 H 10.416300 4.278373 4.487960 4.651813 3.448703 40 H 13.900917 4.516140 6.118427 4.701626 6.456242 41 H 12.881503 5.765940 6.551649 6.204197 5.486987 42 H 11.963655 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596217 5.166080 5.904498 44 H 11.431888 6.842612 4.767203 5.174685 7.102910 45 H 4.570295 6.834555 5.859128 6.894165 6.664344 46 H 4.584628 5.546044 4.577606 5.998595 3.685724 47 H 2.667699 8.937591 7.673737 8.976674 8.131004 48 H 2.667345 8.015177 6.766135 8.330166 5.952848 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061479 4.608897 2.381228 0.000000 40 H 4.977975 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337561 4.233709 43 H 6.830315 5.665803 6.565454 8.234397 9.341071 44 H 7.102098 8.264602 3.738404 4.569287 6.585293 45 H 7.989412 6.769465 7.382035 9.192553 11.158758 46 H 5.410837 4.803394 4.449062 5.924468 9.460446 47 H 9.689979 8.521354 8.766920 10.624884 13.251709 48 H 7.718186 7.075891 6.508112 7.981037 11.877257 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392853 7.468753 0.000000 44 H 5.468506 4.156261 9.291870 0.000000 45 H 11.550443 9.158528 2.244473 10.208063 0.000000 46 H 8.378238 8.119835 4.776447 7.796139 4.282053 47 H 13.082083 11.137502 4.688969 11.499856 2.448324 48 H 10.402021 10.321853 6.323701 9.439540 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192308922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794145684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2389 905. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000583 -0.000002979 -0.000001992 2 9 0.000000410 -0.000003328 -0.000000819 3 9 0.000000083 0.000000001 -0.000000547 4 8 -0.000000207 0.000001405 0.000000648 5 7 -0.000000754 -0.000001693 0.000002860 6 7 0.000000145 0.000000242 -0.000001383 7 7 -0.000000253 0.000000387 0.000004406 8 7 -0.000000271 -0.000001456 0.000005868 9 7 -0.000000360 0.000004841 0.000000362 10 6 -0.000000037 -0.000000311 0.000000057 11 6 0.000000492 -0.000000673 -0.000001859 12 6 -0.000000116 -0.000001853 0.000001356 13 6 0.000000023 -0.000000244 -0.000000099 14 6 0.000000594 0.000001047 -0.000003080 15 6 0.000000525 -0.000001259 -0.000001800 16 6 0.000000296 -0.000001727 -0.000000606 17 6 -0.000000131 0.000001400 0.000000150 18 6 0.000000350 -0.000000553 -0.000001358 19 6 0.000000220 -0.000001713 -0.000000706 20 6 -0.000000077 0.000001510 0.000000001 21 6 -0.000000955 -0.000003269 0.000003347 22 6 0.000000536 -0.000002708 -0.000001629 23 6 0.000000116 -0.000000071 -0.000000344 24 6 0.000000186 0.000000535 -0.000001015 25 6 -0.000001848 -0.000001556 0.000004365 26 6 0.000000275 -0.000000217 -0.000001005 27 6 -0.000000001 0.000002379 -0.000000612 28 6 0.000000116 0.000000933 -0.000000819 29 6 -0.000000065 0.000003483 -0.000000167 30 6 -0.000000069 0.000002767 -0.000000316 31 6 -0.000000506 0.000003844 0.000000172 32 1 0.000000633 -0.000001789 -0.000002383 33 1 -0.000000249 -0.000001638 0.000001646 34 1 0.000000033 -0.000003160 0.000000787 35 1 0.000000407 0.000002190 -0.000002585 36 1 0.000000605 0.000001326 -0.000003192 37 1 0.000000917 0.000000725 -0.000004426 38 1 -0.000000482 0.000001425 0.000001883 39 1 -0.000000285 0.000002592 0.000000466 40 1 0.000000424 -0.000002923 -0.000001005 41 1 -0.000000240 0.000002753 0.000000239 42 1 -0.000000396 -0.000004194 0.000003036 43 1 0.000000624 -0.000003433 -0.000001668 44 1 -0.000001355 0.000000477 0.000006238 45 1 0.000000392 -0.000001646 -0.000001342 46 1 -0.000000085 0.000002899 -0.000000536 47 1 0.000000123 0.000000332 -0.000000717 48 1 -0.000000365 0.000004899 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000089 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= -1.68D-11 DEPred=-1.52D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.50356741D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00001 -0.00001 -3.13050 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00001 -0.00001 0.01448 D10 -1.01147 0.00000 0.00000 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D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-6.650244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564552 2.599857 2 9 0 -3.557527 -0.954937 1.730065 3 9 0 -6.923276 -0.957168 -1.512509 4 8 0 -0.782775 0.322817 -1.210379 5 7 0 -2.190301 1.985955 0.815388 6 7 0 1.565137 -1.041408 0.233805 7 7 0 -1.982441 2.729206 -0.292502 8 7 0 -3.806067 3.454713 0.810799 9 7 0 8.666779 0.761390 -1.745560 10 6 0 -1.503945 -0.181648 -0.113379 11 6 0 -0.863047 -1.543071 0.272774 12 6 0 -1.380796 0.813997 1.059559 13 6 0 -2.968586 -0.394126 -0.487054 14 6 0 -0.774479 -2.470813 -0.935605 15 6 0 0.493387 -1.361063 0.887110 16 6 0 -3.929601 -0.772982 0.443075 17 6 0 -3.407202 -0.213535 -1.795960 18 6 0 2.658289 -0.932645 1.062060 19 6 0 -5.260554 -0.968890 0.133985 20 6 0 -4.733956 -0.399624 -2.159414 21 6 0 -3.286093 2.421712 1.449372 22 6 0 2.398957 -1.179848 2.382906 23 6 0 -5.637164 -0.774506 -1.182767 24 6 0 3.955666 -0.572922 0.480654 25 6 0 -2.976458 3.597019 -0.247356 26 6 0 5.120979 -0.529134 1.253697 27 6 0 4.036744 -0.264949 -0.881327 28 6 0 6.333001 -0.185627 0.687546 29 6 0 5.244072 0.079181 -1.459164 30 6 0 6.400909 0.121026 -0.675745 31 6 0 7.650892 0.474470 -1.265735 32 1 0 -1.516430 -1.984720 1.025805 33 1 0 -0.338441 1.115719 1.144984 34 1 0 -1.705062 0.377101 1.998839 35 1 0 -0.101388 -2.047788 -1.676921 36 1 0 -1.756117 -2.607146 -1.386200 37 1 0 -0.393858 -3.444499 -0.632641 38 1 0 -1.026617 1.258977 -1.300826 39 1 0 -2.679424 0.074196 -2.539692 40 1 0 -5.971775 -1.258431 0.891826 41 1 0 -5.066940 -0.258656 -3.176650 42 1 0 -3.653559 1.968110 2.354574 43 1 0 3.073665 -1.158545 3.221177 44 1 0 -3.098437 4.356328 -1.001430 45 1 0 5.086162 -0.769697 2.306634 46 1 0 3.136897 -0.298906 -1.476843 47 1 0 7.227913 -0.155467 1.291781 48 1 0 5.297824 0.316200 -2.511830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941258 3.369687 6.040044 2.975044 0.000000 6 N 2.557699 5.337411 8.666595 3.075626 4.858650 7 N 5.852346 4.488272 6.284077 2.841198 1.350203 8 N 7.008626 4.511301 5.880429 4.799398 2.183568 9 N 9.328522 12.824172 15.686222 9.474852 11.222040 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543442 2.883898 6.361733 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358588 2.807123 4.993326 15 C 1.743286 4.157573 7.805651 2.977163 4.290670 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741933 3.624602 18 C 2.533484 6.251647 9.921461 4.310578 5.664617 19 C 6.520864 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785916 3.399150 5.780887 4.212628 1.338873 22 C 1.710330 5.996372 10.105833 5.029226 5.791434 23 C 7.462260 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625945 11.066694 5.110261 6.665794 25 C 6.972077 4.996813 6.157808 4.057099 2.083985 26 C 4.692453 8.701993 12.365240 6.453820 7.744197 27 C 4.963106 8.060298 10.999981 4.866365 6.835312 28 C 6.063484 9.975030 13.459733 7.382067 8.796522 29 C 6.277296 9.418531 12.211520 6.036898 8.004953 30 C 6.748448 10.301265 13.393901 7.206377 8.916856 31 C 8.171239 11.689596 14.646393 8.435211 10.171761 32 H 2.788485 2.392177 6.060766 3.295982 4.032944 33 H 3.236958 3.872008 7.397241 2.524651 2.072518 34 H 3.184660 2.297431 6.429588 3.339557 2.055341 35 H 4.386741 4.974613 6.910473 2.510322 5.181336 36 H 4.820728 3.960553 5.425672 3.092409 5.111955 37 H 3.909472 4.667879 7.042321 3.831150 5.900324 38 H 5.131478 4.526944 6.302912 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329413 3.892380 40 H 6.938885 2.573587 2.603256 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749569 5.408299 42 H 5.648148 2.990558 5.848302 4.863875 2.123803 43 H 2.442528 6.799821 11.062873 6.058486 6.586731 44 H 7.925318 5.990106 6.566874 4.655659 3.121571 45 H 4.421455 8.664877 12.603476 6.928737 7.922395 46 H 4.892309 7.451842 10.081749 3.977609 6.233294 47 H 6.760439 10.823907 14.448630 8.405991 9.670335 48 H 7.097878 9.900843 12.327830 6.218320 8.362444 6 7 8 9 10 6 N 0.000000 7 N 5.203830 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589551 10.926553 13.013870 0.000000 10 C 3.206087 2.955354 4.401930 10.343933 0.000000 11 C 2.479771 4.452520 5.824833 10.010084 1.553492 12 C 3.578117 2.420345 3.594050 10.431932 1.543457 13 C 4.636082 3.281088 4.147210 11.760135 1.526418 14 C 2.980691 5.377077 6.881301 10.012018 2.539380 15 C 1.295235 4.924582 6.456223 8.845343 2.526130 16 C 5.505270 4.074044 4.245455 12.876848 2.557954 17 C 5.434103 3.598619 4.517779 12.113382 2.540567 18 C 1.375796 6.064681 7.816644 6.845031 4.389743 19 C 6.826807 4.960225 4.705515 14.159702 3.846174 20 C 6.768896 4.565718 4.953691 13.457300 3.829718 21 C 6.083193 2.197314 1.321075 12.483405 3.520756 22 C 2.309341 6.452531 7.902720 7.752305 4.739249 23 C 7.345139 5.140581 5.021306 14.397170 4.310287 24 C 2.448478 6.838343 8.750733 5.378755 5.505754 25 C 6.509424 1.320305 1.352107 12.076852 4.057655 26 C 3.734516 7.966560 9.785670 4.820134 6.773423 27 C 2.820505 6.748501 8.843577 4.820528 5.594275 28 C 4.865262 8.865852 10.773484 3.501909 7.877768 29 C 4.201955 7.785000 9.922296 3.501764 6.885848 30 C 5.056009 8.788062 10.840001 2.586259 7.930611 31 C 6.448481 9.941434 12.018973 1.159561 9.250375 32 H 3.318607 4.916930 5.905598 10.905014 2.132830 33 H 3.017790 2.715224 4.196069 9.464395 2.150590 34 H 3.977652 3.295388 3.911184 11.033734 2.194109 35 H 2.727816 5.317391 7.084554 9.207439 2.809681 36 H 4.013313 5.451977 6.765739 10.959605 2.750765 37 H 3.219198 6.383880 7.831079 10.051031 3.485416 38 H 3.789994 2.022842 4.123779 9.716342 1.926985 39 H 5.191643 3.547496 4.891115 11.394701 2.708173 40 H 7.568695 5.763564 5.187541 15.010755 4.704403 41 H 7.498557 5.172985 5.592733 13.845705 4.699414 42 H 6.386677 3.221632 2.148601 13.040628 3.915749 43 H 3.348696 7.281809 8.626863 7.722535 5.747008 44 H 7.239495 2.096557 2.144253 12.324674 4.891243 45 H 4.094882 8.304395 9.957655 5.620082 7.044982 46 H 2.438864 6.064631 8.217524 5.637023 4.838409 47 H 5.828485 9.780691 11.619529 3.483734 8.844236 48 H 4.828516 7.984377 10.186803 3.483564 7.229417 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839034 4.483953 17 C 3.538368 3.649128 1.392205 3.573058 4.871374 18 C 3.659972 4.400564 5.861013 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816257 20 C 4.712424 4.803993 2.431738 4.633032 6.126238 21 C 4.793229 2.523263 3.432127 5.994424 5.376801 22 C 3.901955 4.473611 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155992 6.497084 24 C 4.919797 5.544051 6.993833 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148076 6.641895 8.275838 6.581761 4.716046 27 C 5.193601 5.854989 7.017605 5.293075 4.109040 28 C 7.334698 7.787189 9.377776 7.640220 5.960081 29 C 6.551963 7.125503 8.283524 6.557403 5.490748 30 C 7.512254 8.002901 9.385543 7.633567 6.287918 31 C 8.883953 9.332398 10.683356 8.931435 7.696349 32 H 1.090422 2.802205 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893259 4.193752 3.015018 35 H 2.153178 4.161132 3.517273 1.086992 2.720222 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756101 3.736588 39 H 3.718164 3.897223 2.125150 3.560756 4.885660 40 H 5.153965 5.039860 3.415769 5.641034 6.465979 41 H 5.587572 5.716967 3.413997 5.323640 6.974718 42 H 4.944618 2.859107 3.758217 6.230443 5.516702 43 H 4.933421 5.329703 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011158 45 H 6.334649 6.773834 8.533739 6.910356 4.843381 46 H 4.539676 5.299192 6.185926 4.506548 3.701972 47 H 8.272089 8.666236 10.353251 8.623245 6.853543 48 H 7.011935 7.589900 8.540364 6.864749 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743558 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410690 4.182269 6.836475 4.138226 4.804121 22 C 6.631676 7.218598 1.368574 7.985628 8.492341 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887895 7.715177 1.466500 9.231234 9.083475 25 C 4.525714 4.135702 7.347298 5.119574 4.766332 26 C 9.090081 9.062553 2.502876 10.450998 10.430045 27 C 8.091650 7.500102 2.474411 9.379027 8.864357 28 C 10.282304 10.051873 3.768529 11.633162 11.429283 29 C 9.407496 8.662774 3.750552 10.676318 10.014023 30 C 10.429308 9.877543 4.258803 11.740243 11.245335 31 C 11.772170 11.092156 5.685480 13.067055 12.447777 32 H 2.762477 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948164 4.200790 4.651001 4.234489 5.202747 35 H 4.557931 3.782467 4.044920 5.573186 4.940640 36 H 3.381485 2.936556 5.318356 4.156432 3.786626 37 H 4.560224 4.568663 4.300816 5.513718 5.517132 38 H 3.949351 2.842646 4.895403 4.994827 4.151204 39 H 3.343285 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353150 4.695445 7.065719 4.017389 5.210520 43 H 7.544020 8.250232 2.210283 8.889653 9.512395 44 H 5.393260 4.648684 8.085240 5.858486 5.160905 45 H 9.206349 9.448694 2.733146 10.574243 10.794316 46 H 7.338000 6.552432 2.660211 8.576762 7.901036 47 H 11.206773 11.074438 4.640931 12.568371 12.452175 48 H 9.750034 8.750461 4.615133 10.960435 10.063459 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761459 8.800998 0.000000 24 C 7.896159 2.531850 9.738070 0.000000 25 C 2.087128 7.657141 5.202363 8.122361 0.000000 26 C 8.912050 3.017938 11.033322 1.399094 9.211231 27 C 8.140900 3.764917 9.692008 1.398718 8.031296 28 C 9.995278 4.397662 12.129704 2.417545 10.092001 29 C 9.311861 4.943818 10.918173 2.418289 9.023346 30 C 10.180732 5.202235 12.081981 2.792497 10.010047 31 C 11.435960 6.605465 13.346882 4.219194 11.123307 32 H 4.767363 4.221349 4.829375 5.677517 5.908335 33 H 3.238352 3.780929 6.088336 4.661781 3.880025 34 H 2.642349 4.406196 5.187509 5.937278 4.126707 35 H 6.316049 4.846364 5.701777 4.825976 6.494114 36 H 5.972496 5.788607 4.296799 6.344106 6.424785 37 H 6.863835 4.692758 5.909633 5.329516 7.510075 38 H 3.744432 5.590376 5.040451 5.599346 3.221508 39 H 4.668137 7.182934 3.363000 7.318858 4.213468 40 H 4.589901 8.502861 2.156405 9.959572 5.817650 41 H 5.635234 9.353976 2.137014 9.740742 5.274193 42 H 1.077115 6.822271 4.895857 8.238248 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440976 44 H 3.128000 8.504370 5.727432 8.732379 1.077059 45 H 9.000814 2.719396 11.276776 2.156605 9.518241 46 H 7.564344 4.027192 8.791862 2.139453 7.352753 47 H 10.826403 5.055564 13.115518 3.397027 10.980859 48 H 9.685450 5.882179 11.069328 3.398071 9.184517 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118211 8.060070 7.492606 8.367419 33 H 5.702861 5.015418 6.812554 6.246635 7.051476 34 H 6.926134 6.455689 8.163738 7.767690 8.539657 35 H 6.178021 4.575546 7.103500 5.757201 6.927191 36 H 7.653864 6.268814 8.694712 7.498288 8.630454 37 H 6.516981 5.459086 7.590374 6.699681 7.673571 38 H 6.893175 5.304333 7.759155 6.382674 7.540146 39 H 8.694831 6.926190 9.576345 7.996835 9.269787 40 H 11.122590 10.212812 12.353144 11.537400 12.547649 41 H 11.112822 9.388589 12.037276 10.458531 11.743519 42 H 9.189160 8.637034 10.351278 9.863087 10.662405 43 H 2.908373 4.307734 4.241359 5.305490 5.281464 44 H 9.824058 8.501848 10.603491 9.386211 10.405836 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369719 3.318822 0.000000 34 H 9.909631 2.561361 1.772647 0.000000 35 H 8.162640 3.051402 4.245835 4.686477 0.000000 36 H 9.899630 2.502525 4.719790 4.512962 1.770743 37 H 8.970904 2.478218 4.894753 4.821676 1.768294 38 H 8.712969 4.021778 2.544818 3.482210 3.454300 39 H 10.416267 4.278371 4.487962 4.651817 3.448689 40 H 13.900902 4.516143 6.118425 4.701626 6.456237 41 H 12.881471 5.765939 6.551651 6.204200 5.486974 42 H 11.963619 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154725 4.596228 5.166095 5.904496 44 H 11.431830 6.842610 4.767202 5.174685 7.102907 45 H 4.570296 6.834546 5.859227 6.894244 6.664301 46 H 4.584629 5.546050 4.577457 5.998493 3.685798 47 H 2.667699 8.937586 7.673798 8.976725 8.130973 48 H 2.667345 8.015182 6.766018 8.330081 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935273 4.792655 0.000000 39 H 3.061476 4.608890 2.381232 0.000000 40 H 4.977973 6.181914 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705968 2.493339 4.286115 42 H 6.206983 6.988951 4.556934 5.337573 4.233713 43 H 6.830311 5.665793 6.565457 8.234397 9.341083 44 H 7.102102 8.264602 3.738403 4.569297 6.585287 45 H 7.989369 6.769381 7.382097 9.192571 11.158787 46 H 5.410894 4.803505 4.448914 5.924395 9.460402 47 H 9.689949 8.521298 8.766956 10.624889 13.251727 48 H 7.718230 7.075977 6.507988 7.980967 11.877214 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392855 7.468769 0.000000 44 H 5.468516 4.156261 9.291881 0.000000 45 H 11.550457 9.158636 2.244491 10.208187 0.000000 46 H 8.378181 8.119693 4.776439 7.795936 4.282052 47 H 13.082084 11.137573 4.688978 11.499939 2.448326 48 H 10.401960 10.321722 6.323695 9.439340 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900676 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199848366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801685121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3317 2914. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000779 -0.000003715 -0.000002166 2 9 0.000000384 -0.000003357 -0.000000852 3 9 0.000000170 0.000000005 -0.000000481 4 8 -0.000000279 0.000001364 0.000000611 5 7 -0.000000144 -0.000001758 0.000003041 6 7 0.000000526 -0.000000006 -0.000001443 7 7 -0.000001702 -0.000001031 0.000003372 8 7 -0.000002057 -0.000003256 0.000003926 9 7 -0.000000427 0.000004822 0.000000355 10 6 0.000000092 -0.000000286 -0.000000035 11 6 0.000000347 -0.000000446 -0.000001790 12 6 -0.000000308 -0.000001727 0.000001303 13 6 0.000000027 -0.000000178 -0.000000250 14 6 0.000000630 0.000000933 -0.000003150 15 6 0.000000258 -0.000000731 -0.000001519 16 6 0.000000121 -0.000001762 -0.000000448 17 6 -0.000000059 0.000001393 0.000000240 18 6 0.000000320 -0.000000863 -0.000001295 19 6 0.000000415 -0.000001698 -0.000000602 20 6 -0.000000174 0.000001473 0.000000051 21 6 -0.000000012 -0.000002375 0.000004134 22 6 0.000000504 -0.000002106 -0.000001623 23 6 0.000000017 -0.000000047 -0.000000556 24 6 0.000000214 0.000000445 -0.000000949 25 6 0.000000060 0.000000890 0.000006356 26 6 0.000000249 -0.000000166 -0.000001061 27 6 -0.000000046 0.000002326 -0.000000641 28 6 0.000000043 0.000000871 -0.000000540 29 6 -0.000000286 0.000003445 -0.000000237 30 6 -0.000000145 0.000002744 -0.000000307 31 6 -0.000000152 0.000003947 0.000000071 32 1 0.000000672 -0.000001853 -0.000002380 33 1 -0.000000263 -0.000001625 0.000001661 34 1 0.000000055 -0.000003180 0.000000763 35 1 0.000000430 0.000002209 -0.000002589 36 1 0.000000610 0.000001345 -0.000003173 37 1 0.000000906 0.000000715 -0.000004417 38 1 -0.000000549 0.000001423 0.000001928 39 1 -0.000000270 0.000002612 0.000000479 40 1 0.000000386 -0.000002929 -0.000001030 41 1 -0.000000236 0.000002764 0.000000229 42 1 -0.000000385 -0.000004191 0.000003175 43 1 0.000000550 -0.000003348 -0.000001727 44 1 -0.000001423 0.000000372 0.000006165 45 1 0.000000420 -0.000001584 -0.000001358 46 1 -0.000000069 0.000002860 -0.000000546 47 1 0.000000133 0.000000383 -0.000000732 48 1 -0.000000331 0.000004877 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006356 RMS 0.000001847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000120 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -8.19D-12 DEPred=-6.65D-11 R= 1.23D-01 Trust test= 1.23D-01 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.49052470D-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: 0.67567 0.32433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.815674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564559 2.599850 2 9 0 -3.557524 -0.954945 1.730064 3 9 0 -6.923278 -0.957164 -1.512505 4 8 0 -0.782778 0.322824 -1.210381 5 7 0 -2.190302 1.985954 0.815393 6 7 0 1.565139 -1.041409 0.233801 7 7 0 -1.982446 2.729208 -0.292495 8 7 0 -3.806079 3.454700 0.810803 9 7 0 8.666785 0.761381 -1.745557 10 6 0 -1.503945 -0.181645 -0.113381 11 6 0 -0.863046 -1.543069 0.272767 12 6 0 -1.380796 0.813997 1.059560 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774477 -2.470806 -0.935616 15 6 0 0.493388 -1.361063 0.887104 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407205 -0.213526 -1.795958 18 6 0 2.658289 -0.932645 1.062057 19 6 0 -5.260554 -0.968892 0.133986 20 6 0 -4.733960 -0.399616 -2.159411 21 6 0 -3.286097 2.421705 1.449378 22 6 0 2.398955 -1.179847 2.382903 23 6 0 -5.637166 -0.774503 -1.182764 24 6 0 3.955668 -0.572924 0.480653 25 6 0 -2.976460 3.597023 -0.247342 26 6 0 5.120974 -0.529104 1.253704 27 6 0 4.036754 -0.264984 -0.881335 28 6 0 6.332998 -0.185599 0.687555 29 6 0 5.244084 0.079144 -1.459171 30 6 0 6.400914 0.121020 -0.675744 31 6 0 7.650898 0.474462 -1.265732 32 1 0 -1.516428 -1.984722 1.025797 33 1 0 -0.338441 1.115719 1.144985 34 1 0 -1.705060 0.377097 1.998839 35 1 0 -0.101384 -2.047779 -1.676929 36 1 0 -1.756114 -2.607136 -1.386212 37 1 0 -0.393858 -3.444494 -0.632654 38 1 0 -1.026621 1.258984 -1.300825 39 1 0 -2.679429 0.074209 -2.539690 40 1 0 -5.971774 -1.258437 0.891827 41 1 0 -5.066945 -0.258643 -3.176646 42 1 0 -3.653562 1.968098 2.354578 43 1 0 3.073662 -1.158545 3.221174 44 1 0 -3.098443 4.356334 -1.001414 45 1 0 5.086151 -0.769637 2.306647 46 1 0 3.136913 -0.298965 -1.476858 47 1 0 7.227904 -0.155414 1.291796 48 1 0 5.297842 0.316136 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941259 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075631 4.858654 7 N 5.852349 4.488273 6.284073 2.841198 1.350203 8 N 7.008629 4.511296 5.880411 4.799394 2.183568 9 N 9.328522 12.824174 15.686229 9.474861 11.222050 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883900 6.361732 2.398230 1.445130 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141139 6.358590 2.807121 4.993326 15 C 1.743285 4.157571 7.805651 2.977166 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520862 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583732 21 C 5.785916 3.399150 5.780881 4.212627 1.338873 22 C 1.710330 5.996367 10.105831 5.029228 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066697 5.110267 6.665798 25 C 6.972079 4.996817 6.157810 4.057101 2.083985 26 C 4.692452 8.701987 12.365239 6.453819 7.744184 27 C 4.963106 8.060305 10.999991 4.866383 6.835338 28 C 6.063484 9.975026 13.459733 7.382067 8.796512 29 C 6.277296 9.418538 12.211530 6.036915 8.004978 30 C 6.748448 10.301267 13.393907 7.206385 8.916864 31 C 8.171240 11.689598 14.646400 8.435220 10.171770 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236961 3.872010 7.397241 2.524651 2.072518 34 H 3.184659 2.297433 6.429587 3.339557 2.055341 35 H 4.386739 4.974614 6.910479 2.510323 5.181337 36 H 4.820729 3.960554 5.425674 3.092404 5.111953 37 H 3.909472 4.667876 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892377 40 H 6.938882 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648148 2.990556 5.848293 4.863873 2.123803 43 H 2.442527 6.799815 11.062870 6.058487 6.586728 44 H 7.925321 5.990109 6.566874 4.655660 3.121571 45 H 4.421454 8.664866 12.603471 6.928729 7.922367 46 H 4.892310 7.451855 10.081763 3.977639 6.233337 47 H 6.760438 10.823898 14.448628 8.405987 9.670316 48 H 7.097879 9.900854 12.327844 6.218343 8.362481 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926567 13.013889 0.000000 10 C 3.206090 2.955353 4.401925 10.343938 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578120 2.420345 3.594050 10.431938 1.543457 13 C 4.636085 3.281086 4.147200 11.760141 1.526418 14 C 2.980690 5.377076 6.881295 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505272 4.074043 4.245445 12.876853 2.557954 17 C 5.434107 3.598614 4.517764 12.113391 2.540567 18 C 1.375796 6.064686 7.816648 6.845031 4.389744 19 C 6.826808 4.960223 4.705502 14.159707 3.846174 20 C 6.768900 4.565713 4.953674 13.457309 3.829718 21 C 6.083197 2.197313 1.321075 12.483417 3.520754 22 C 2.309340 6.452531 7.902720 7.752306 4.739248 23 C 7.345141 5.140578 5.021289 14.397177 4.310287 24 C 2.448478 6.838351 8.750742 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076866 4.057657 26 C 3.734517 7.966549 9.785659 4.820134 6.773419 27 C 2.820505 6.748533 8.843609 4.820528 5.594287 28 C 4.865262 8.865845 10.773479 3.501909 7.877766 29 C 4.201955 7.785032 9.922329 3.501764 6.885860 30 C 5.056009 8.788075 10.840016 2.586259 7.930615 31 C 6.448482 9.941448 12.018990 1.159561 9.250380 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017793 2.715225 4.196072 9.464401 2.150590 34 H 3.977653 3.295389 3.911184 11.033737 2.194109 35 H 2.727814 5.317392 7.084550 9.207436 2.809683 36 H 4.013312 5.451973 6.765729 10.959602 2.750763 37 H 3.219197 6.383880 7.831073 10.051030 3.485416 38 H 3.790001 2.022842 4.123776 9.716354 1.926985 39 H 5.191649 3.547491 4.891101 11.394711 2.708172 40 H 7.568696 5.763564 5.187530 15.010759 4.704404 41 H 7.498561 5.172979 5.592714 13.845715 4.699414 42 H 6.386680 3.221632 2.148601 13.040638 3.915746 43 H 3.348696 7.281809 8.626863 7.722536 5.747007 44 H 7.239501 2.096557 2.144254 12.324692 4.891245 45 H 4.094884 8.304368 9.957627 5.620082 7.044973 46 H 2.438862 6.064684 8.217575 5.637022 4.838430 47 H 5.828486 9.780674 11.619512 3.483735 8.844230 48 H 4.828515 7.984423 10.186851 3.483564 7.229434 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919797 5.544054 6.993836 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157064 26 C 6.148077 6.641884 8.275835 6.581768 4.716047 27 C 5.193601 5.855008 7.017617 5.293065 4.109040 28 C 7.334700 7.787181 9.377775 7.640225 5.960082 29 C 6.551963 7.125521 8.283535 6.557395 5.490748 30 C 7.512255 8.002906 9.385549 7.633566 6.287919 31 C 8.883954 9.332403 10.683362 8.931434 7.696349 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011160 45 H 6.334652 6.773812 8.533732 6.910369 4.843383 46 H 4.539676 5.299226 6.185944 4.506529 3.701971 47 H 8.272090 8.666222 10.353247 8.623253 6.853544 48 H 7.011935 7.589926 8.540380 6.864735 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182262 6.836477 4.138222 4.804114 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715182 1.466500 9.231236 9.083480 25 C 4.525718 4.135703 7.347301 5.119577 4.766333 26 C 9.090077 9.062553 2.502876 10.450995 10.430045 27 C 8.091659 7.500114 2.474411 9.379035 8.864368 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407505 8.662787 3.750553 10.676326 10.014035 30 C 10.429311 9.877550 4.258803 11.740247 11.245343 31 C 11.772174 11.092164 5.685481 13.067060 12.447785 32 H 2.762476 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630850 5.440121 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202746 35 H 4.557934 3.782473 4.044918 5.573190 4.940647 36 H 3.381486 2.936556 5.318355 4.156434 3.786627 37 H 4.560223 4.568664 4.300818 5.513716 5.517133 38 H 3.949351 2.842644 4.895408 4.994827 4.151202 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353144 4.695437 7.065720 4.017382 5.210511 43 H 7.544016 8.250232 2.210283 8.889649 9.512394 44 H 5.393262 4.648683 8.085244 5.858488 5.160903 45 H 9.206340 9.448690 2.733146 10.574236 10.794312 46 H 7.338014 6.552451 2.660211 8.576775 7.901053 47 H 11.206767 11.074437 4.640932 12.568367 12.452174 48 H 9.750047 8.750479 4.615133 10.960448 10.063476 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896163 2.531850 9.738073 0.000000 25 C 2.087129 7.657139 5.202366 8.122367 0.000000 26 C 8.912037 3.017937 11.033321 1.399094 9.211216 27 C 8.140926 3.764918 9.692018 1.398718 8.031328 28 C 9.995269 4.397661 12.129704 2.417545 10.091991 29 C 9.311887 4.943819 10.918183 2.418290 9.023378 30 C 10.180741 5.202235 12.081987 2.792497 10.010059 31 C 11.435971 6.605465 13.346889 4.219194 11.123320 32 H 4.767362 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780927 6.088336 4.661784 3.880024 34 H 2.642349 4.406191 5.187508 5.937278 4.126708 35 H 6.316049 4.846363 5.701782 4.825974 6.494119 36 H 5.972492 5.788608 4.296801 6.344105 6.424785 37 H 6.863832 4.692762 5.909632 5.329517 7.510078 38 H 3.744431 5.590377 5.040450 5.599353 3.221510 39 H 4.668131 7.182936 3.363000 7.318864 4.213468 40 H 4.589898 8.502858 2.156405 9.959573 5.817654 41 H 5.635227 9.353977 2.137014 9.740748 5.274193 42 H 1.077115 6.822268 4.895848 8.238251 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440973 44 H 3.128000 8.504369 5.727433 8.732387 1.077059 45 H 9.000784 2.719395 11.276771 2.156605 9.518209 46 H 7.564388 4.027194 8.791877 2.139454 7.352807 47 H 10.826384 5.055563 13.115516 3.397027 10.980837 48 H 9.685489 5.882180 11.069343 3.398071 9.184566 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702848 5.015441 6.812545 6.246655 7.051481 34 H 6.926122 6.455703 8.163729 7.767703 8.539659 35 H 6.178026 4.575534 7.103504 5.757191 6.927188 36 H 7.653870 6.268804 8.694716 7.498280 8.630453 37 H 6.516995 5.459071 7.590385 6.699668 7.673570 38 H 6.893170 5.304358 7.759154 6.382698 7.540157 39 H 8.694832 6.926205 9.576348 7.996850 9.269796 40 H 11.122587 10.212820 12.353142 11.537408 12.547652 41 H 11.112824 9.388602 12.037279 10.458544 11.743528 42 H 9.189147 8.637057 10.351269 9.863110 10.662413 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824045 8.501884 10.603482 9.386248 10.405850 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369725 3.318824 0.000000 34 H 9.909634 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894754 4.821676 1.768294 38 H 8.712981 4.021778 2.544818 3.482210 3.454301 39 H 10.416277 4.278371 4.487961 4.651815 3.448696 40 H 13.900905 4.516142 6.118426 4.701627 6.456241 41 H 12.881481 5.765938 6.551650 6.204199 5.486981 42 H 11.963628 4.685914 3.630385 2.540570 6.708076 43 H 6.614388 5.154724 4.596226 5.166090 5.904496 44 H 11.431846 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834549 5.859201 6.894222 6.664311 46 H 4.584629 5.546047 4.577497 5.998519 3.685776 47 H 2.667699 8.937587 7.673781 8.976710 8.130980 48 H 2.667345 8.015180 6.766048 8.330102 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061475 4.608892 2.381229 0.000000 40 H 4.977975 6.181911 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337566 4.233707 43 H 6.830313 5.665797 6.565458 8.234397 9.341079 44 H 7.102100 8.264603 3.738404 4.569295 6.585290 45 H 7.989381 6.769406 7.382083 9.192568 11.158779 46 H 5.410877 4.803476 4.448956 5.924416 9.460414 47 H 9.689957 8.521316 8.766949 10.624889 13.251722 48 H 7.718216 7.075955 6.508023 7.980987 11.877225 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468514 4.156261 9.291879 0.000000 45 H 11.550454 9.158607 2.244487 10.208155 0.000000 46 H 8.378198 8.119731 4.776441 7.795993 4.282053 47 H 13.082085 11.137554 4.688976 11.499918 2.448326 48 H 10.401978 10.321757 6.323697 9.439395 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197702892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799539629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2512 991. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000543 -0.000003061 -0.000001897 2 9 0.000000422 -0.000003335 -0.000000798 3 9 0.000000164 0.000000010 -0.000000513 4 8 -0.000000177 0.000001361 0.000000626 5 7 -0.000000698 -0.000001843 0.000003012 6 7 0.000000346 0.000000240 -0.000001293 7 7 -0.000000131 0.000000527 0.000004198 8 7 -0.000000071 -0.000001603 0.000005784 9 7 -0.000000378 0.000004828 0.000000361 10 6 0.000000063 -0.000000321 -0.000000009 11 6 0.000000408 -0.000000630 -0.000001858 12 6 -0.000000115 -0.000001905 0.000001333 13 6 0.000000082 -0.000000210 -0.000000082 14 6 0.000000607 0.000001001 -0.000003109 15 6 0.000000611 -0.000001179 -0.000001835 16 6 0.000000142 -0.000001783 -0.000000485 17 6 -0.000000202 0.000001414 0.000000021 18 6 0.000000222 -0.000000552 -0.000001469 19 6 0.000000251 -0.000001699 -0.000000733 20 6 -0.000000127 0.000001489 0.000000052 21 6 -0.000001173 -0.000003053 0.000003349 22 6 0.000000594 -0.000002661 -0.000001722 23 6 0.000000084 -0.000000063 -0.000000406 24 6 0.000000184 0.000000512 -0.000000959 25 6 -0.000002091 -0.000001498 0.000004522 26 6 0.000000173 -0.000000215 -0.000001054 27 6 -0.000000040 0.000002351 -0.000000564 28 6 0.000000076 0.000000897 -0.000000634 29 6 -0.000000218 0.000003453 -0.000000224 30 6 -0.000000085 0.000002757 -0.000000339 31 6 -0.000000320 0.000003915 0.000000096 32 1 0.000000618 -0.000001798 -0.000002362 33 1 -0.000000214 -0.000001626 0.000001646 34 1 0.000000007 -0.000003186 0.000000807 35 1 0.000000418 0.000002205 -0.000002585 36 1 0.000000595 0.000001331 -0.000003189 37 1 0.000000912 0.000000733 -0.000004419 38 1 -0.000000515 0.000001440 0.000001913 39 1 -0.000000260 0.000002599 0.000000473 40 1 0.000000429 -0.000002922 -0.000001010 41 1 -0.000000231 0.000002757 0.000000249 42 1 -0.000000367 -0.000004197 0.000003041 43 1 0.000000609 -0.000003422 -0.000001667 44 1 -0.000001315 0.000000428 0.000006255 45 1 0.000000409 -0.000001622 -0.000001356 46 1 -0.000000048 0.000002884 -0.000000531 47 1 0.000000152 0.000000358 -0.000000714 48 1 -0.000000345 0.000004889 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006255 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000084 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.27D-12 DEPred=-5.82D-11 R= 3.91D-02 Trust test= 3.91D-02 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.07807702D-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= 1.48915795D-03 Quartic linear search produced a step of -0.52420. Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00001 0.00001 0.00745 D103 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 -0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 -0.00000 -0.00001 -0.00001 3.13453 D112 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00061 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.702498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746639 -1.564537 2.599868 2 9 0 -3.557532 -0.954933 1.730065 3 9 0 -6.923269 -0.957172 -1.512523 4 8 0 -0.782770 0.322814 -1.210373 5 7 0 -2.190305 1.985957 0.815384 6 7 0 1.565139 -1.041412 0.233812 7 7 0 -1.982443 2.729205 -0.292507 8 7 0 -3.806076 3.454708 0.810784 9 7 0 8.666772 0.761391 -1.745574 10 6 0 -1.503943 -0.181648 -0.113374 11 6 0 -0.863046 -1.543070 0.272785 12 6 0 -1.380799 0.814000 1.059561 13 6 0 -2.968583 -0.394128 -0.487053 14 6 0 -0.774478 -2.470817 -0.935590 15 6 0 0.493389 -1.361059 0.887120 16 6 0 -3.929602 -0.772982 0.443073 17 6 0 -3.407194 -0.213540 -1.795962 18 6 0 2.658290 -0.932642 1.062066 19 6 0 -5.260554 -0.968890 0.133978 20 6 0 -4.733946 -0.399631 -2.159421 21 6 0 -3.286100 2.421713 1.449364 22 6 0 2.398958 -1.179831 2.382914 23 6 0 -5.637159 -0.774510 -1.182776 24 6 0 3.955667 -0.572923 0.480655 25 6 0 -2.976458 3.597020 -0.247363 26 6 0 5.120989 -0.529176 1.253686 27 6 0 4.036733 -0.264910 -0.881317 28 6 0 6.333010 -0.185669 0.687532 29 6 0 5.244060 0.079220 -1.459158 30 6 0 6.400906 0.121025 -0.675752 31 6 0 7.650886 0.474470 -1.265745 32 1 0 -1.516429 -1.984715 1.025818 33 1 0 -0.338445 1.115723 1.144989 34 1 0 -1.705068 0.377106 1.998842 35 1 0 -0.101389 -2.047794 -1.676909 36 1 0 -1.756117 -2.607155 -1.386182 37 1 0 -0.393855 -3.444501 -0.632621 38 1 0 -1.026613 1.258974 -1.300824 39 1 0 -2.679414 0.074189 -2.539692 40 1 0 -5.971778 -1.258429 0.891817 41 1 0 -5.066927 -0.258665 -3.176659 42 1 0 -3.653569 1.968112 2.354565 43 1 0 3.073666 -1.158516 3.221185 44 1 0 -3.098436 4.356327 -1.001439 45 1 0 5.086181 -0.769774 2.306615 46 1 0 3.136879 -0.298837 -1.476824 47 1 0 7.227929 -0.155540 1.291757 48 1 0 5.297803 0.316270 -2.511817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433290 0.000000 3 F 8.723997 4.673602 0.000000 4 O 4.518753 4.240061 6.279760 0.000000 5 N 4.941257 3.369686 6.040042 2.975045 0.000000 6 N 2.557699 5.337416 8.666593 3.075624 4.858656 7 N 5.852345 4.488271 6.284073 2.841199 1.350203 8 N 7.008628 4.511296 5.880419 4.799397 2.183568 9 N 9.328522 12.824174 15.686209 9.474842 11.222040 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829640 3.119267 6.344832 2.384895 3.809207 12 C 3.543442 2.883898 6.361732 2.398230 1.445131 13 C 4.970092 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141136 6.358585 2.807125 4.993326 15 C 1.743286 4.157578 7.805653 2.977161 4.290672 16 C 5.210140 1.351995 3.580547 3.719839 3.282608 17 C 6.197003 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251653 9.921461 4.310574 5.664622 19 C 6.520872 2.334089 2.340026 4.850394 4.315305 20 C 7.351507 4.101269 2.349992 4.127277 4.583733 21 C 5.785917 3.399148 5.780885 4.212629 1.338873 22 C 1.710330 5.996380 10.105836 5.029220 5.791433 23 C 7.462266 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625950 11.066691 5.110255 6.665799 25 C 6.972076 4.996814 6.157809 4.057102 2.083985 26 C 4.692453 8.702008 12.365243 6.453824 7.744224 27 C 4.963104 8.060292 10.999968 4.866344 6.835290 28 C 6.063485 9.975042 13.459732 7.382068 8.796544 29 C 6.277295 9.418526 12.211504 6.036879 8.004933 30 C 6.748447 10.301268 13.393891 7.206368 8.916858 31 C 8.171239 11.689599 14.646382 8.435202 10.171762 32 H 2.788487 2.392178 6.060770 3.295982 4.032942 33 H 3.236955 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297432 6.429588 3.339557 2.055341 35 H 4.386743 4.974610 6.910465 2.510323 5.181336 36 H 4.820729 3.960547 5.425667 3.092415 5.111955 37 H 3.909473 4.667879 7.042321 3.831151 5.900324 38 H 5.131475 4.526944 6.302910 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892380 40 H 6.938895 2.573587 2.603256 5.817675 4.983113 41 H 8.298862 5.180636 2.589067 4.749568 5.408298 42 H 5.648151 2.990555 5.848299 4.863875 2.123803 43 H 2.442528 6.799829 11.062876 6.058477 6.586727 44 H 7.925317 5.990106 6.566874 4.655662 3.121571 45 H 4.421456 8.664899 12.603484 6.928748 7.922441 46 H 4.892306 7.451828 10.081728 3.977574 6.233248 47 H 6.760440 10.823924 14.448633 8.405997 9.670371 48 H 7.097877 9.900832 12.327807 6.218293 8.362408 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589549 10.926549 13.013872 0.000000 10 C 3.206088 2.955353 4.401928 10.343928 0.000000 11 C 2.479770 4.452520 5.824831 10.010082 1.553492 12 C 3.578123 2.420345 3.594050 10.431933 1.543457 13 C 4.636082 3.281086 4.147205 11.760127 1.526418 14 C 2.980689 5.377077 6.881298 10.012015 2.539380 15 C 1.295235 4.924583 6.456225 8.845341 2.526130 16 C 5.505272 4.074041 4.245448 12.876844 2.557954 17 C 5.434100 3.598616 4.517773 12.113368 2.540567 18 C 1.375796 6.064684 7.816650 6.845030 4.389743 19 C 6.826808 4.960222 4.705506 14.159696 3.846174 20 C 6.768894 4.565714 4.953684 13.457284 3.829718 21 C 6.083200 2.197313 1.321075 12.483407 3.520756 22 C 2.309340 6.452528 7.902721 7.752305 4.739248 23 C 7.345138 5.140578 5.021297 14.397158 4.310287 24 C 2.448477 6.838346 8.750740 5.378754 5.505753 25 C 6.509430 1.320305 1.352107 12.076847 4.057657 26 C 3.734514 7.966587 9.785703 4.820134 6.773430 27 C 2.820505 6.748474 8.843552 4.820528 5.594262 28 C 4.865260 8.865874 10.773514 3.501909 7.877773 29 C 4.201955 7.784975 9.922274 3.501764 6.885835 30 C 5.056007 8.788061 10.840005 2.586259 7.930607 31 C 6.448480 9.941432 12.018976 1.159561 9.250371 32 H 3.318607 4.916929 5.905595 10.905012 2.132831 33 H 3.017798 2.715225 4.196071 9.464399 2.150590 34 H 3.977659 3.295389 3.911183 11.033738 2.194109 35 H 2.727815 5.317391 7.084550 9.207436 2.809680 36 H 4.013311 5.451980 6.765736 10.959602 2.750766 37 H 3.219192 6.383881 7.831077 10.051027 3.485416 38 H 3.789995 2.022843 4.123779 9.716332 1.926985 39 H 5.191639 3.547494 4.891111 11.394683 2.708172 40 H 7.568697 5.763561 5.187532 15.010751 4.704403 41 H 7.498553 5.172981 5.592726 13.845685 4.699414 42 H 6.386684 3.221632 2.148601 13.040633 3.915748 43 H 3.348696 7.281802 8.626861 7.722536 5.747005 44 H 7.239500 2.096557 2.144253 12.324667 4.891245 45 H 4.094880 8.304441 9.957711 5.620083 7.044997 46 H 2.438864 6.064578 8.217474 5.637023 4.838384 47 H 5.828483 9.780726 11.619574 3.483734 8.844245 48 H 4.828515 7.984333 10.186760 3.483564 7.229398 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054165 0.000000 15 C 1.500150 2.876317 3.848189 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839032 4.483956 17 C 3.538369 3.649127 1.392205 3.573057 4.871373 18 C 3.659972 4.400569 5.861013 4.259167 2.213808 19 C 4.437006 4.368970 2.443187 4.850220 5.816259 20 C 4.712425 4.803993 2.431738 4.633030 6.126238 21 C 4.793228 2.523263 3.432126 5.994423 5.376804 22 C 3.901956 4.473611 6.137145 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155989 6.497085 24 C 4.919796 5.544056 6.993830 5.289803 3.574037 25 C 5.581898 3.464011 3.998346 6.491611 6.157063 26 C 6.148075 6.641917 8.275843 6.581749 4.716045 27 C 5.193600 5.854973 7.017592 5.293082 4.109039 28 C 7.334697 7.787207 9.377779 7.640210 5.960080 29 C 6.551961 7.125490 8.283510 6.557408 5.490747 30 C 7.512252 8.002903 9.385537 7.633564 6.287917 31 C 8.883951 9.332399 10.683349 8.931432 7.696348 32 H 1.090422 2.802203 2.632014 2.152652 2.108922 33 H 2.846951 1.088502 3.443957 4.169197 2.625432 34 H 2.715759 1.085484 2.893259 4.193751 3.015021 35 H 2.153178 4.161133 3.517268 1.086992 2.720222 36 H 2.163798 4.222183 2.678805 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727186 38 H 3.217833 2.427935 2.676979 3.756103 3.736586 39 H 3.718164 3.897222 2.125150 3.560755 4.885657 40 H 5.153966 5.039860 3.415769 5.641031 6.465983 41 H 5.587573 5.716967 3.413997 5.323638 6.974717 42 H 4.944616 2.859107 3.758215 6.230440 5.516705 43 H 4.933421 5.329700 7.130504 5.814561 3.485214 44 H 6.436109 4.443656 4.779987 7.212143 7.011160 45 H 6.334647 6.773870 8.533752 6.910337 4.843380 46 H 4.539674 5.299158 6.185903 4.506566 3.701971 47 H 8.272087 8.666264 10.353258 8.623230 6.853542 48 H 7.011933 7.589875 8.540343 6.864760 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743555 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081290 2.420960 0.000000 21 C 3.410688 4.182268 6.836481 4.138224 4.804120 22 C 6.631681 7.218596 1.368574 7.985633 8.492341 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887896 7.715171 1.466500 9.231235 9.083469 25 C 4.525715 4.135706 7.347301 5.119575 4.766335 26 C 9.090090 9.062554 2.502876 10.451006 10.430044 27 C 8.091640 7.500084 2.474411 9.379016 8.864340 28 C 10.282310 10.051870 3.768529 11.633167 11.429280 29 C 9.407486 8.662756 3.750552 10.676306 10.014004 30 C 10.429305 9.877532 4.258802 11.740239 11.245323 31 C 11.772167 11.092143 5.685480 13.067050 12.447763 32 H 2.762480 3.830731 4.305398 3.980672 4.796943 33 H 4.117803 4.453466 3.630854 5.440120 5.704021 34 H 2.948164 4.200789 4.651009 4.234489 5.202747 35 H 4.557925 3.782460 4.044920 5.573179 4.940632 36 H 3.381479 2.936557 5.318355 4.156426 3.786625 37 H 4.560224 4.568663 4.300812 5.513718 5.517132 38 H 3.949350 2.842644 4.895400 4.994826 4.151202 39 H 3.343285 1.079623 6.517472 3.859897 2.142479 40 H 2.146512 3.859150 8.637893 1.078885 3.402913 41 H 3.828901 2.159415 8.837421 3.391493 1.079592 42 H 3.353147 4.695443 7.065727 4.017386 5.210518 43 H 7.544025 8.250230 2.210283 8.889658 9.512394 44 H 5.393261 4.648686 8.085242 5.858486 5.160906 45 H 9.206365 9.448701 2.733145 10.574257 10.794322 46 H 7.337981 6.552405 2.660210 8.576743 7.901012 47 H 11.206784 11.074440 4.640931 12.568381 12.452175 48 H 9.750017 8.750435 4.615132 10.960418 10.063433 21 22 23 24 25 21 C 0.000000 22 C 6.794301 0.000000 23 C 4.761457 8.801000 0.000000 24 C 7.896166 2.531850 9.738067 0.000000 25 C 2.087128 7.657138 5.202365 8.122363 0.000000 26 C 8.912081 3.017940 11.033326 1.399094 9.211258 27 C 8.140879 3.764916 9.691994 1.398718 8.031267 28 C 9.995304 4.397663 12.129704 2.417545 10.092024 29 C 9.311842 4.943817 10.918157 2.418289 9.023318 30 C 10.180735 5.202235 12.081972 2.792496 10.010045 31 C 11.435963 6.605465 13.346872 4.219193 11.123303 32 H 4.767361 4.221351 4.829379 5.677517 5.908336 33 H 3.238352 3.780927 6.088336 4.661787 3.880024 34 H 2.642349 4.406200 5.187509 5.937286 4.126708 35 H 6.316048 4.846365 5.701769 4.825975 6.494116 36 H 5.972494 5.788608 4.296795 6.344104 6.424790 37 H 6.863834 4.692759 5.909633 5.329510 7.510079 38 H 3.744433 5.590370 5.040449 5.599341 3.221511 39 H 4.668137 7.182929 3.363000 7.318848 4.213472 40 H 4.589898 8.502869 2.156405 9.959575 5.817651 41 H 5.635233 9.353974 2.137014 9.740734 5.274196 42 H 1.077115 6.822275 4.895854 8.238256 3.143541 43 H 7.510261 1.076282 9.768357 2.937915 8.440968 44 H 3.128000 8.504366 5.727433 8.732381 1.077059 45 H 9.000865 2.719400 11.276785 2.156604 9.518290 46 H 7.564299 4.027189 8.791841 2.139453 7.352697 47 H 10.826444 5.055567 13.115522 3.397027 10.980897 48 H 9.685413 5.882177 11.069306 3.398071 9.184468 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782951 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798958 6.118211 8.060068 7.492606 8.367418 33 H 5.702888 5.015401 6.812577 6.246622 7.051480 34 H 6.926157 6.455678 8.163758 7.767681 8.539662 35 H 6.178011 4.575554 7.103491 5.757206 6.927188 36 H 7.653854 6.268820 8.694702 7.498293 8.630452 37 H 6.516960 5.459098 7.590355 6.699690 7.673565 38 H 6.893185 5.304308 7.759162 6.382650 7.540138 39 H 8.694828 6.926169 9.576339 7.996812 9.269772 40 H 11.122600 10.212804 12.353151 11.537391 12.547648 41 H 11.112819 9.388570 12.037269 10.458509 11.743504 42 H 9.189192 8.637017 10.351306 9.863072 10.662411 43 H 2.908376 4.307732 4.241362 5.305489 5.281464 44 H 9.824086 8.501817 10.603514 9.386180 10.405832 45 H 1.080629 3.393986 2.125369 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369723 3.318820 0.000000 34 H 9.909636 2.561358 1.772647 0.000000 35 H 8.162637 3.051402 4.245839 4.686477 0.000000 36 H 9.899627 2.502524 4.719793 4.512959 1.770743 37 H 8.970899 2.478219 4.894754 4.821675 1.768294 38 H 8.712960 4.021778 2.544818 3.482210 3.454301 39 H 10.416250 4.278373 4.487962 4.651816 3.448683 40 H 13.900899 4.516147 6.118426 4.701627 6.456231 41 H 12.881454 5.765943 6.551650 6.204200 5.486966 42 H 11.963625 4.685912 3.630384 2.540570 6.708075 43 H 6.614388 5.154727 4.596222 5.166097 5.904499 44 H 11.431824 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834543 5.859270 6.894282 6.664284 46 H 4.584629 5.546051 4.577418 5.998466 3.685819 47 H 2.667699 8.937584 7.673830 8.976754 8.130960 48 H 2.667345 8.015183 6.765992 8.330062 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935278 4.792656 0.000000 39 H 3.061481 4.608891 2.381231 0.000000 40 H 4.977966 6.181913 5.966544 4.938703 0.000000 41 H 4.436516 6.201555 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556934 5.337572 4.233709 43 H 6.830313 5.665796 6.565448 8.234390 9.341092 44 H 7.102107 8.264605 3.738406 4.569301 6.585287 45 H 7.989353 6.769348 7.382119 9.192574 11.158803 46 H 5.410910 4.803536 4.448867 5.924364 9.460386 47 H 9.689935 8.521272 8.766971 10.624886 13.251739 48 H 7.718241 7.075997 6.507951 7.980937 11.877199 41 42 43 44 45 41 H 0.000000 42 H 6.127851 0.000000 43 H 10.392852 7.468770 0.000000 44 H 5.468518 4.156261 9.291872 0.000000 45 H 11.550460 9.158687 2.244499 10.208236 0.000000 46 H 8.378155 8.119654 4.776434 7.795876 4.282052 47 H 13.082081 11.137615 4.688982 11.499978 2.448327 48 H 10.401931 10.321691 6.323693 9.439286 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473694 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900674 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4201500210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3803336912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000673 -0.000003290 -0.000002139 2 9 0.000000388 -0.000003324 -0.000000905 3 9 0.000000110 -0.000000002 -0.000000503 4 8 -0.000000248 0.000001401 0.000000622 5 7 -0.000000463 -0.000001652 0.000002894 6 7 0.000000300 0.000000188 -0.000001442 7 7 -0.000000741 -0.000000099 0.000004127 8 7 -0.000000932 -0.000002056 0.000005179 9 7 -0.000000398 0.000004820 0.000000354 10 6 0.000000032 -0.000000323 0.000000003 11 6 0.000000440 -0.000000574 -0.000001824 12 6 -0.000000274 -0.000001726 0.000001339 13 6 -0.000000016 -0.000000231 -0.000000203 14 6 0.000000611 0.000000961 -0.000003124 15 6 0.000000358 -0.000000982 -0.000001609 16 6 0.000000221 -0.000001781 -0.000000443 17 6 -0.000000066 0.000001404 0.000000237 18 6 0.000000297 -0.000000649 -0.000001290 19 6 0.000000389 -0.000001703 -0.000000601 20 6 -0.000000148 0.000001485 0.000000025 21 6 -0.000000600 -0.000003064 0.000003668 22 6 0.000000559 -0.000002533 -0.000001600 23 6 0.000000058 -0.000000045 -0.000000521 24 6 0.000000244 0.000000479 -0.000000955 25 6 -0.000001173 -0.000000754 0.000005006 26 6 0.000000261 -0.000000113 -0.000001013 27 6 0.000000002 0.000002276 -0.000000690 28 6 0.000000060 0.000000906 -0.000000659 29 6 -0.000000158 0.000003452 -0.000000216 30 6 -0.000000112 0.000002753 -0.000000339 31 6 -0.000000338 0.000003912 0.000000128 32 1 0.000000648 -0.000001828 -0.000002382 33 1 -0.000000255 -0.000001641 0.000001652 34 1 0.000000043 -0.000003179 0.000000775 35 1 0.000000424 0.000002201 -0.000002588 36 1 0.000000617 0.000001347 -0.000003185 37 1 0.000000897 0.000000732 -0.000004420 38 1 -0.000000512 0.000001408 0.000001896 39 1 -0.000000287 0.000002600 0.000000479 40 1 0.000000388 -0.000002931 -0.000001017 41 1 -0.000000238 0.000002760 0.000000235 42 1 -0.000000389 -0.000004176 0.000003107 43 1 0.000000597 -0.000003404 -0.000001702 44 1 -0.000001373 0.000000452 0.000006200 45 1 0.000000406 -0.000001585 -0.000001360 46 1 -0.000000080 0.000002866 -0.000000550 47 1 0.000000129 0.000000382 -0.000000722 48 1 -0.000000348 0.000004860 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000033 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= 4.23D-11 DEPred=-1.70D-11 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.89212364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915794D-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 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17921 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.901890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564555 2.599847 2 9 0 -3.557523 -0.954953 1.730062 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782779 0.322830 -1.210379 5 7 0 -2.190304 1.985953 0.815400 6 7 0 1.565140 -1.041407 0.233798 7 7 0 -1.982449 2.729211 -0.292486 8 7 0 -3.806082 3.454698 0.810814 9 7 0 8.666792 0.761368 -1.745557 10 6 0 -1.503946 -0.181643 -0.113381 11 6 0 -0.863045 -1.543067 0.272763 12 6 0 -1.380798 0.813996 1.059563 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470801 -0.935622 15 6 0 0.493389 -1.361061 0.887101 16 6 0 -3.929601 -0.772988 0.443074 17 6 0 -3.407207 -0.213520 -1.795958 18 6 0 2.658290 -0.932643 1.062055 19 6 0 -5.260553 -0.968895 0.133984 20 6 0 -4.733961 -0.399609 -2.159411 21 6 0 -3.286101 2.421701 1.449385 22 6 0 2.398955 -1.179845 2.382900 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955670 -0.572923 0.480651 25 6 0 -2.976468 3.597020 -0.247335 26 6 0 5.120971 -0.529081 1.253708 27 6 0 4.036762 -0.265008 -0.881342 28 6 0 6.332996 -0.185580 0.687560 29 6 0 5.244093 0.079116 -1.459178 30 6 0 6.400918 0.121014 -0.675745 31 6 0 7.650903 0.474453 -1.265732 32 1 0 -1.516427 -1.984723 1.025791 33 1 0 -0.338444 1.115718 1.144990 34 1 0 -1.705063 0.377092 1.998841 35 1 0 -0.101383 -2.047771 -1.676934 36 1 0 -1.756112 -2.607130 -1.386219 37 1 0 -0.393855 -3.444489 -0.632664 38 1 0 -1.026623 1.258990 -1.300820 39 1 0 -2.679431 0.074219 -2.539688 40 1 0 -5.971773 -1.258444 0.891824 41 1 0 -5.066947 -0.258633 -3.176645 42 1 0 -3.653564 1.968093 2.354585 43 1 0 3.073662 -1.158544 3.221172 44 1 0 -3.098451 4.356332 -1.001406 45 1 0 5.086144 -0.769594 2.306656 46 1 0 3.136924 -0.299006 -1.476869 47 1 0 7.227898 -0.155377 1.291806 48 1 0 5.297855 0.316089 -2.511853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518756 4.240062 6.279760 0.000000 5 N 4.941253 3.369692 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666598 3.075633 4.858656 7 N 5.852343 4.488276 6.284075 2.841197 1.350203 8 N 7.008622 4.511299 5.880412 4.799394 2.183568 9 N 9.328522 12.824179 15.686234 9.474868 11.222061 10 C 3.786710 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543438 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411427 2.822564 14 C 3.954061 4.141138 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921463 4.310583 5.664619 19 C 6.520860 2.334088 2.340026 4.850395 4.315309 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399153 5.780881 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029227 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066699 5.110270 6.665801 25 C 6.972073 4.996817 6.157804 4.057098 2.083985 26 C 4.692452 8.701985 12.365239 6.453816 7.744176 27 C 4.963107 8.060311 10.999997 4.866395 6.835358 28 C 6.063484 9.975024 13.459734 7.382067 8.796508 29 C 6.277297 9.418545 12.211537 6.036927 8.004998 30 C 6.748448 10.301270 13.393911 7.206391 8.916872 31 C 8.171240 11.689602 14.646405 8.435227 10.171780 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236954 3.872010 7.397241 2.524652 2.072518 34 H 3.184655 2.297432 6.429585 3.339557 2.055341 35 H 4.386740 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425675 3.092405 5.111954 37 H 3.909475 4.667875 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938881 2.573587 2.603255 5.817675 4.983118 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648143 2.990560 5.848294 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058486 6.586725 44 H 7.925315 5.990109 6.566868 4.655657 3.121571 45 H 4.421454 8.664860 12.603468 6.928722 7.922347 46 H 4.892312 7.451866 10.081772 3.977659 6.233370 47 H 6.760438 10.823895 14.448627 8.405984 9.670305 48 H 7.097880 9.900864 12.327854 6.218360 8.362511 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926580 13.013902 0.000000 10 C 3.206091 2.955353 4.401925 10.343944 0.000000 11 C 2.479771 4.452519 5.824828 10.010086 1.553492 12 C 3.578122 2.420345 3.594049 10.431947 1.543457 13 C 4.636087 3.281087 4.147200 11.760147 1.526418 14 C 2.980689 5.377075 6.881295 10.012014 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505273 4.074045 4.245447 12.876857 2.557954 17 C 5.434109 3.598614 4.517763 12.113397 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389745 19 C 6.826809 4.960225 4.705504 14.159712 3.846174 20 C 6.768902 4.565714 4.953674 13.457315 3.829719 21 C 6.083199 2.197313 1.321075 12.483429 3.520754 22 C 2.309340 6.452527 7.902717 7.752306 4.739248 23 C 7.345143 5.140580 5.021291 14.397182 4.310287 24 C 2.448478 6.838354 8.750745 5.378755 5.505759 25 C 6.509431 1.320305 1.352107 12.076882 4.057654 26 C 3.734518 7.966539 9.785649 4.820134 6.773417 27 C 2.820504 6.748555 8.843631 4.820528 5.594297 28 C 4.865263 8.865840 10.773473 3.501910 7.877765 29 C 4.201955 7.785054 9.922353 3.501764 6.885869 30 C 5.056010 8.788084 10.840026 2.586259 7.930620 31 C 6.448482 9.941459 12.019002 1.159561 9.250386 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715226 4.196072 9.464412 2.150590 34 H 3.977655 3.295388 3.911183 11.033746 2.194109 35 H 2.727813 5.317392 7.084550 9.207434 2.809683 36 H 4.013311 5.451974 6.765730 10.959600 2.750763 37 H 3.219196 6.383879 7.831073 10.051024 3.485416 38 H 3.790003 2.022841 4.123775 9.716363 1.926985 39 H 5.191651 3.547490 4.891099 11.394718 2.708172 40 H 7.568697 5.763566 5.187533 15.010763 4.704404 41 H 7.498563 5.172979 5.592713 13.845722 4.699414 42 H 6.386682 3.221632 2.148601 13.040649 3.915747 43 H 3.348696 7.281805 8.626860 7.722536 5.747006 44 H 7.239502 2.096557 2.144254 12.324709 4.891242 45 H 4.094886 8.304347 9.957603 5.620082 7.044967 46 H 2.438862 6.064721 8.217611 5.637022 4.838446 47 H 5.828487 9.780660 11.619497 3.483735 8.844227 48 H 4.828515 7.984458 10.186887 3.483564 7.229448 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544057 6.993838 5.289805 3.574038 25 C 5.581895 3.464010 3.998342 6.491607 6.157062 26 C 6.148078 6.641878 8.275834 6.581772 4.716048 27 C 5.193602 5.855025 7.017625 5.293058 4.109040 28 C 7.334701 7.787179 9.377775 7.640229 5.960082 29 C 6.551964 7.125537 8.283544 6.557388 5.490748 30 C 7.512256 8.002913 9.385553 7.633564 6.287919 31 C 8.883955 9.332412 10.683368 8.931432 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560760 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859106 3.758213 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436105 4.443655 4.779982 7.212137 7.011158 45 H 6.334653 6.773797 8.533727 6.910378 4.843384 46 H 4.539676 5.299252 6.185957 4.506516 3.701972 47 H 8.272091 8.666214 10.353244 8.623259 6.853545 48 H 7.011936 7.589950 8.540392 6.864725 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182261 6.836478 4.138222 4.804113 22 C 6.631673 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715184 1.466500 9.231237 9.083482 25 C 4.525715 4.135696 7.347302 5.119573 4.766326 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091666 7.500123 2.474412 9.379041 8.864376 28 C 10.282301 10.051875 3.768529 11.633160 11.429286 29 C 9.407513 8.662796 3.750553 10.676333 10.014043 30 C 10.429315 9.877555 4.258803 11.740250 11.245348 31 C 11.772179 11.092170 5.685481 13.067064 12.447791 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651002 4.234488 5.202745 35 H 4.557934 3.782475 4.044918 5.573190 4.940648 36 H 3.381485 2.936557 5.318355 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695438 7.065721 4.017385 5.210512 43 H 7.544016 8.250231 2.210283 8.889648 9.512394 44 H 5.393260 4.648676 8.085245 5.858484 5.160896 45 H 9.206335 9.448686 2.733147 10.574231 10.794309 46 H 7.338026 6.552464 2.660211 8.576785 7.901065 47 H 11.206765 11.074435 4.640932 12.568364 12.452173 48 H 9.750058 8.750491 4.615133 10.960458 10.063487 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896167 2.531850 9.738075 0.000000 25 C 2.087128 7.657137 5.202360 8.122372 0.000000 26 C 8.912028 3.017936 11.033320 1.399095 9.211208 27 C 8.140946 3.764919 9.692024 1.398718 8.031352 28 C 9.995264 4.397661 12.129705 2.417545 10.091987 29 C 9.311909 4.943820 10.918190 2.418290 9.023405 30 C 10.180750 5.202235 12.081991 2.792497 10.010071 31 C 11.435982 6.605465 13.346894 4.219194 11.123334 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780923 6.088336 4.661788 3.880026 34 H 2.642349 4.406191 5.187507 5.937282 4.126707 35 H 6.316049 4.846364 5.701783 4.825974 6.494115 36 H 5.972492 5.788609 4.296802 6.344104 6.424781 37 H 6.863832 4.692763 5.909633 5.329515 7.510074 38 H 3.744430 5.590376 5.040450 5.599356 3.221507 39 H 4.668129 7.182936 3.363000 7.318867 4.213460 40 H 4.589900 8.502857 2.156405 9.959575 5.817651 41 H 5.635225 9.353977 2.137014 9.740750 5.274184 42 H 1.077115 6.822266 4.895850 8.238254 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727427 8.732392 1.077059 45 H 9.000764 2.719393 11.276767 2.156605 9.518187 46 H 7.564421 4.027195 8.791887 2.139454 7.352845 47 H 10.826372 5.055562 13.115514 3.397027 10.980825 48 H 9.685521 5.882181 11.069353 3.398071 9.184605 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015461 6.812541 6.246675 7.051489 34 H 6.926117 6.455718 8.163727 7.767718 8.539666 35 H 6.178030 4.575527 7.103507 5.757184 6.927187 36 H 7.653874 6.268798 8.694719 7.498274 8.630451 37 H 6.517001 5.459058 7.590389 6.699655 7.673566 38 H 6.893165 5.304376 7.759152 6.382716 7.540164 39 H 8.694832 6.926214 9.576349 7.996859 9.269801 40 H 11.122585 10.212826 12.353141 11.537414 12.547656 41 H 11.112824 9.388609 12.037280 10.458552 11.743533 42 H 9.189139 8.637076 10.351264 9.863129 10.662421 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824036 8.501909 10.603478 9.386275 10.405862 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369735 3.318822 0.000000 34 H 9.909642 2.561362 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512961 1.770743 37 H 8.970898 2.478217 4.894753 4.821676 1.768294 38 H 8.712990 4.021778 2.544819 3.482210 3.454302 39 H 10.416283 4.278372 4.487961 4.651814 3.448698 40 H 13.900909 4.516142 6.118426 4.701626 6.456241 41 H 12.881487 5.765940 6.551650 6.204198 5.486983 42 H 11.963638 4.685915 3.630384 2.540570 6.708078 43 H 6.614388 5.154724 4.596223 5.166089 5.904496 44 H 11.431861 6.842609 4.767204 5.174684 7.102907 45 H 4.570296 6.834551 5.859182 6.894209 6.664320 46 H 4.584628 5.546046 4.577529 5.998542 3.685761 47 H 2.667699 8.937588 7.673771 8.976704 8.130986 48 H 2.667345 8.015179 6.766075 8.330122 5.952872 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608894 2.381229 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705966 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337566 4.233711 43 H 6.830313 5.665798 6.565457 8.234397 9.341078 44 H 7.102095 8.264600 3.738401 4.569287 6.585287 45 H 7.989389 6.769420 7.382070 9.192564 11.158775 46 H 5.410866 4.803452 4.448986 5.924430 9.460423 47 H 9.689962 8.521324 8.766942 10.624888 13.251719 48 H 7.718207 7.075936 6.508049 7.981001 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392855 7.468762 0.000000 44 H 5.468505 4.156261 9.291878 0.000000 45 H 11.550452 9.158587 2.244483 10.208132 0.000000 46 H 8.378209 8.119761 4.776442 7.796033 4.282053 47 H 13.082085 11.137542 4.688974 11.499905 2.448325 48 H 10.401990 10.321785 6.323698 9.439437 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196318461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798155189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3317 2914. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003199 -0.000001913 2 9 0.000000407 -0.000003358 -0.000000786 3 9 0.000000087 0.000000002 -0.000000554 4 8 -0.000000223 0.000001355 0.000000648 5 7 -0.000000602 -0.000001684 0.000003069 6 7 0.000000184 0.000000111 -0.000001379 7 7 -0.000001037 -0.000000352 0.000003790 8 7 -0.000001081 -0.000002338 0.000005002 9 7 -0.000000442 0.000004843 0.000000402 10 6 -0.000000031 -0.000000259 0.000000050 11 6 0.000000482 -0.000000688 -0.000001872 12 6 -0.000000070 -0.000001901 0.000001340 13 6 0.000000072 -0.000000216 -0.000000036 14 6 0.000000603 0.000001077 -0.000003042 15 6 0.000000541 -0.000001082 -0.000001852 16 6 0.000000321 -0.000001687 -0.000000619 17 6 -0.000000182 0.000001402 0.000000079 18 6 0.000000421 -0.000000594 -0.000001363 19 6 0.000000133 -0.000001724 -0.000000769 20 6 -0.000000044 0.000001519 0.000000002 21 6 -0.000000560 -0.000002814 0.000003649 22 6 0.000000481 -0.000002542 -0.000001717 23 6 0.000000134 -0.000000086 -0.000000258 24 6 0.000000130 0.000000500 -0.000001021 25 6 -0.000000851 -0.000000296 0.000005322 26 6 0.000000185 -0.000000201 -0.000001028 27 6 -0.000000043 0.000002328 -0.000000484 28 6 0.000000112 0.000000914 -0.000000695 29 6 -0.000000208 0.000003471 -0.000000271 30 6 -0.000000169 0.000002745 -0.000000217 31 6 -0.000000142 0.000003898 -0.000000006 32 1 0.000000634 -0.000001805 -0.000002379 33 1 -0.000000244 -0.000001628 0.000001639 34 1 0.000000049 -0.000003144 0.000000795 35 1 0.000000415 0.000002190 -0.000002585 36 1 0.000000599 0.000001326 -0.000003192 37 1 0.000000920 0.000000717 -0.000004430 38 1 -0.000000503 0.000001450 0.000001900 39 1 -0.000000274 0.000002603 0.000000461 40 1 0.000000439 -0.000002924 -0.000001003 41 1 -0.000000238 0.000002755 0.000000247 42 1 -0.000000383 -0.000004215 0.000003040 43 1 0.000000604 -0.000003419 -0.000001663 44 1 -0.000001407 0.000000427 0.000006223 45 1 0.000000393 -0.000001600 -0.000001338 46 1 -0.000000074 0.000002874 -0.000000555 47 1 0.000000145 0.000000367 -0.000000719 48 1 -0.000000340 0.000004879 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000028 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= -5.87D-11 DEPred=-2.90D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.34837307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 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 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.667439D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564555 2.599848 2 9 0 -3.557524 -0.954950 1.730062 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782779 0.322828 -1.210379 5 7 0 -2.190304 1.985953 0.815398 6 7 0 1.565140 -1.041408 0.233799 7 7 0 -1.982448 2.729210 -0.292489 8 7 0 -3.806081 3.454700 0.810811 9 7 0 8.666790 0.761371 -1.745557 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272764 12 6 0 -1.380797 0.813996 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470803 -0.935620 15 6 0 0.493389 -1.361061 0.887102 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213522 -1.795958 18 6 0 2.658290 -0.932643 1.062056 19 6 0 -5.260554 -0.968894 0.133984 20 6 0 -4.733960 -0.399612 -2.159412 21 6 0 -3.286100 2.421702 1.449383 22 6 0 2.398955 -1.179845 2.382901 23 6 0 -5.637166 -0.774502 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976465 3.597022 -0.247336 26 6 0 5.120972 -0.529088 1.253707 27 6 0 4.036759 -0.265000 -0.881340 28 6 0 6.332996 -0.185587 0.687558 29 6 0 5.244090 0.079125 -1.459176 30 6 0 6.400917 0.121016 -0.675745 31 6 0 7.650901 0.474455 -1.265732 32 1 0 -1.516427 -1.984722 1.025793 33 1 0 -0.338443 1.115718 1.144988 34 1 0 -1.705062 0.377093 1.998840 35 1 0 -0.101384 -2.047773 -1.676933 36 1 0 -1.756113 -2.607134 -1.386216 37 1 0 -0.393855 -3.444491 -0.632660 38 1 0 -1.026622 1.258988 -1.300821 39 1 0 -2.679430 0.074216 -2.539689 40 1 0 -5.971773 -1.258442 0.891825 41 1 0 -5.066946 -0.258636 -3.176646 42 1 0 -3.653564 1.968094 2.354582 43 1 0 3.073662 -1.158543 3.221173 44 1 0 -3.098447 4.356334 -1.001407 45 1 0 5.086146 -0.769608 2.306653 46 1 0 3.136921 -0.298992 -1.476866 47 1 0 7.227900 -0.155389 1.291803 48 1 0 5.297851 0.316104 -2.511850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941254 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858656 7 N 5.852344 4.488275 6.284074 2.841198 1.350203 8 N 7.008623 4.511299 5.880413 4.799395 2.183568 9 N 9.328522 12.824178 15.686233 9.474866 11.222058 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543439 2.883900 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785912 3.399152 5.780881 4.212627 1.338873 22 C 1.710330 5.996367 10.105831 5.029226 5.791429 23 C 7.462257 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665801 25 C 6.972074 4.996817 6.157808 4.057100 2.083985 26 C 4.692452 8.701985 12.365239 6.453816 7.744179 27 C 4.963107 8.060309 10.999995 4.866390 6.835352 28 C 6.063484 9.975025 13.459733 7.382066 8.796510 29 C 6.277297 9.418543 12.211535 6.036923 8.004992 30 C 6.748448 10.301269 13.393909 7.206389 8.916870 31 C 8.171240 11.689601 14.646403 8.435225 10.171778 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236955 3.872010 7.397240 2.524651 2.072518 34 H 3.184655 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910478 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092406 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648144 2.990558 5.848293 4.863873 2.123803 43 H 2.442527 6.799815 11.062869 6.058485 6.586725 44 H 7.925316 5.990110 6.566872 4.655659 3.121571 45 H 4.421454 8.664862 12.603468 6.928723 7.922354 46 H 4.892311 7.451862 10.081769 3.977652 6.233360 47 H 6.760438 10.823896 14.448627 8.405985 9.670309 48 H 7.097880 9.900861 12.327850 6.218354 8.362502 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926577 13.013898 0.000000 10 C 3.206091 2.955353 4.401926 10.343943 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578122 2.420345 3.594050 10.431945 1.543457 13 C 4.636086 3.281086 4.147201 11.760145 1.526418 14 C 2.980689 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245447 12.876856 2.557954 17 C 5.434108 3.598615 4.517765 12.113395 2.540567 18 C 1.375796 6.064686 7.816648 6.845031 4.389745 19 C 6.826808 4.960225 4.705504 14.159710 3.846174 20 C 6.768901 4.565714 4.953675 13.457313 3.829718 21 C 6.083199 2.197313 1.321075 12.483426 3.520754 22 C 2.309340 6.452528 7.902717 7.752306 4.739247 23 C 7.345142 5.140579 5.021291 14.397181 4.310287 24 C 2.448478 6.838353 8.750744 5.378755 5.505758 25 C 6.509432 1.320305 1.352107 12.076878 4.057656 26 C 3.734518 7.966543 9.785652 4.820135 6.773417 27 C 2.820505 6.748548 8.843624 4.820528 5.594294 28 C 4.865263 8.865842 10.773475 3.501910 7.877765 29 C 4.201955 7.785048 9.922345 3.501764 6.885866 30 C 5.056010 8.788081 10.840023 2.586259 7.930619 31 C 6.448482 9.941456 12.018999 1.159561 9.250384 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017796 2.715225 4.196072 9.464409 2.150590 34 H 3.977655 3.295389 3.911183 11.033743 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809682 36 H 4.013311 5.451975 6.765731 10.959602 2.750763 37 H 3.219195 6.383880 7.831074 10.051025 3.485416 38 H 3.790002 2.022842 4.123776 9.716360 1.926985 39 H 5.191650 3.547490 4.891101 11.394716 2.708172 40 H 7.568696 5.763565 5.187532 15.010762 4.704404 41 H 7.498562 5.172979 5.592715 13.845719 4.699414 42 H 6.386682 3.221632 2.148601 13.040646 3.915747 43 H 3.348696 7.281806 8.626860 7.722536 5.747006 44 H 7.239503 2.096557 2.144254 12.324704 4.891244 45 H 4.094885 8.304354 9.957611 5.620082 7.044968 46 H 2.438862 6.064709 8.217599 5.637022 4.838440 47 H 5.828486 9.780665 11.619502 3.483735 8.844228 48 H 4.828515 7.984448 10.186876 3.483564 7.229443 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919797 5.544056 6.993837 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148078 6.641880 8.275834 6.581770 4.716047 27 C 5.193602 5.855019 7.017622 5.293061 4.109040 28 C 7.334700 7.787180 9.377775 7.640227 5.960082 29 C 6.551964 7.125532 8.283541 6.557391 5.490748 30 C 7.512256 8.002911 9.385552 7.633565 6.287919 31 C 8.883955 9.332409 10.683366 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944615 2.859107 3.758212 6.230440 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011160 45 H 6.334652 6.773802 8.533728 6.910375 4.843383 46 H 4.539676 5.299244 6.185952 4.506521 3.701972 47 H 8.272091 8.666217 10.353245 8.623257 6.853544 48 H 7.011936 7.589942 8.540388 6.864729 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182262 6.836477 4.138222 4.804114 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135700 7.347301 5.119576 4.766330 26 C 9.090075 9.062552 2.502876 10.450994 10.430044 27 C 8.091663 7.500120 2.474412 9.379039 8.864373 28 C 10.282301 10.051874 3.768529 11.633160 11.429286 29 C 9.407510 8.662793 3.750553 10.676331 10.014040 30 C 10.429314 9.877554 4.258803 11.740249 11.245346 31 C 11.772177 11.092168 5.685481 13.067063 12.447789 32 H 2.762476 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557933 3.782473 4.044919 5.573189 4.940646 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560223 4.568665 4.300817 5.513717 5.517134 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695437 7.065721 4.017383 5.210511 43 H 7.544016 8.250231 2.210283 8.889648 9.512393 44 H 5.393262 4.648680 8.085245 5.858487 5.160901 45 H 9.206336 9.448687 2.733146 10.574232 10.794309 46 H 7.338022 6.552459 2.660211 8.576782 7.901061 47 H 11.206765 11.074436 4.640932 12.568365 12.452173 48 H 9.750054 8.750487 4.615133 10.960455 10.063483 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896166 2.531850 9.738074 0.000000 25 C 2.087129 7.657137 5.202363 8.122370 0.000000 26 C 8.912031 3.017936 11.033320 1.399094 9.211210 27 C 8.140940 3.764919 9.692022 1.398718 8.031344 28 C 9.995266 4.397661 12.129704 2.417545 10.091988 29 C 9.311902 4.943820 10.918188 2.418290 9.023396 30 C 10.180747 5.202235 12.081989 2.792497 10.010067 31 C 11.435979 6.605465 13.346892 4.219194 11.123330 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661787 3.880025 34 H 2.642349 4.406190 5.187508 5.937281 4.126708 35 H 6.316049 4.846364 5.701781 4.825975 6.494117 36 H 5.972492 5.788609 4.296802 6.344105 6.424784 37 H 6.863833 4.692763 5.909633 5.329515 7.510076 38 H 3.744431 5.590375 5.040450 5.599355 3.221509 39 H 4.668130 7.182935 3.363000 7.318865 4.213464 40 H 4.589899 8.502857 2.156405 9.959574 5.817653 41 H 5.635226 9.353976 2.137014 9.740749 5.274189 42 H 1.077115 6.822266 4.895849 8.238254 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727431 8.732390 1.077059 45 H 9.000770 2.719394 11.276768 2.156605 9.518194 46 H 7.564410 4.027194 8.791883 2.139454 7.352833 47 H 10.826376 5.055563 13.115515 3.397027 10.980829 48 H 9.685511 5.882180 11.069349 3.398071 9.184593 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702843 5.015454 6.812543 6.246669 7.051487 34 H 6.926119 6.455713 8.163727 7.767713 8.539664 35 H 6.178029 4.575530 7.103507 5.757187 6.927188 36 H 7.653872 6.268801 8.694718 7.498277 8.630452 37 H 6.516998 5.459061 7.590386 6.699658 7.673566 38 H 6.893166 5.304370 7.759152 6.382710 7.540162 39 H 8.694831 6.926210 9.576349 7.996856 9.269799 40 H 11.122585 10.212824 12.353141 11.537412 12.547655 41 H 11.112823 9.388606 12.037280 10.458549 11.743531 42 H 9.189142 8.637070 10.351266 9.863124 10.662419 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824038 8.501901 10.603479 9.386266 10.405859 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909640 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970899 2.478217 4.894753 4.821676 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454301 39 H 10.416281 4.278372 4.487961 4.651815 3.448697 40 H 13.900908 4.516142 6.118426 4.701626 6.456240 41 H 12.881485 5.765939 6.551650 6.204199 5.486981 42 H 11.963636 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596223 5.166089 5.904497 44 H 11.431857 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859188 6.894213 6.664318 46 H 4.584629 5.546047 4.577519 5.998535 3.685767 47 H 2.667699 8.937588 7.673774 8.976705 8.130984 48 H 2.667345 8.015180 6.766067 8.330116 5.952877 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608894 2.381229 0.000000 40 H 4.977974 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233709 43 H 6.830313 5.665797 6.565456 8.234397 9.341078 44 H 7.102100 8.264602 3.738403 4.569292 6.585289 45 H 7.989386 6.769415 7.382073 9.192565 11.158776 46 H 5.410870 4.803459 4.448976 5.924425 9.460420 47 H 9.689960 8.521320 8.766943 10.624888 13.251720 48 H 7.718211 7.075941 6.508040 7.980996 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550452 9.158594 2.244484 10.208139 0.000000 46 H 8.378205 8.119752 4.776442 7.796021 4.282053 47 H 13.082085 11.137547 4.688974 11.499909 2.448325 48 H 10.401986 10.321777 6.323698 9.439424 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196591301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798428038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003196 -0.000002027 2 9 0.000000398 -0.000003335 -0.000000857 3 9 0.000000106 0.000000001 -0.000000530 4 8 -0.000000225 0.000001397 0.000000627 5 7 -0.000000601 -0.000001688 0.000002915 6 7 0.000000239 0.000000174 -0.000001381 7 7 -0.000000693 -0.000000016 0.000004084 8 7 -0.000000810 -0.000001998 0.000005321 9 7 -0.000000442 0.000004817 0.000000391 10 6 0.000000006 -0.000000299 0.000000039 11 6 0.000000454 -0.000000634 -0.000001833 12 6 -0.000000157 -0.000001832 0.000001354 13 6 0.000000026 -0.000000233 -0.000000128 14 6 0.000000598 0.000001023 -0.000003096 15 6 0.000000453 -0.000001088 -0.000001754 16 6 0.000000267 -0.000001746 -0.000000513 17 6 -0.000000123 0.000001402 0.000000152 18 6 0.000000362 -0.000000642 -0.000001347 19 6 0.000000265 -0.000001712 -0.000000688 20 6 -0.000000094 0.000001507 0.000000011 21 6 -0.000000679 -0.000003009 0.000003589 22 6 0.000000534 -0.000002524 -0.000001637 23 6 0.000000081 -0.000000065 -0.000000393 24 6 0.000000204 0.000000515 -0.000000988 25 6 -0.000001239 -0.000000854 0.000004930 26 6 0.000000209 -0.000000199 -0.000001025 27 6 -0.000000029 0.000002331 -0.000000572 28 6 0.000000073 0.000000910 -0.000000607 29 6 -0.000000231 0.000003438 -0.000000265 30 6 -0.000000184 0.000002738 -0.000000275 31 6 -0.000000139 0.000003946 0.000000012 32 1 0.000000641 -0.000001806 -0.000002386 33 1 -0.000000256 -0.000001630 0.000001648 34 1 0.000000037 -0.000003166 0.000000787 35 1 0.000000416 0.000002197 -0.000002588 36 1 0.000000601 0.000001331 -0.000003192 37 1 0.000000910 0.000000725 -0.000004423 38 1 -0.000000500 0.000001427 0.000001895 39 1 -0.000000279 0.000002601 0.000000471 40 1 0.000000416 -0.000002928 -0.000001009 41 1 -0.000000241 0.000002760 0.000000239 42 1 -0.000000393 -0.000004196 0.000003068 43 1 0.000000600 -0.000003415 -0.000001692 44 1 -0.000001381 0.000000447 0.000006221 45 1 0.000000403 -0.000001588 -0.000001355 46 1 -0.000000069 0.000002861 -0.000000549 47 1 0.000000150 0.000000383 -0.000000718 48 1 -0.000000332 0.000004870 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000028 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.91D-12 DEPred=-1.67D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.10336115D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.184278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564551 2.599841 2 9 0 -3.557522 -0.954964 1.730058 3 9 0 -6.923280 -0.957161 -1.512507 4 8 0 -0.782782 0.322839 -1.210377 5 7 0 -2.190309 1.985951 0.815409 6 7 0 1.565142 -1.041406 0.233792 7 7 0 -1.982455 2.729213 -0.292474 8 7 0 -3.806088 3.454694 0.810831 9 7 0 8.666802 0.761349 -1.745555 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543065 0.272756 12 6 0 -1.380800 0.813993 1.059567 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774473 -2.470793 -0.935634 15 6 0 0.493390 -1.361059 0.887094 16 6 0 -3.929600 -0.772993 0.443072 17 6 0 -3.407209 -0.213511 -1.795957 18 6 0 2.658290 -0.932640 1.062051 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733964 -0.399600 -2.159411 21 6 0 -3.286105 2.421694 1.449397 22 6 0 2.398954 -1.179842 2.382896 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976476 3.597021 -0.247319 26 6 0 5.120964 -0.529043 1.253716 27 6 0 4.036774 -0.265048 -0.881353 28 6 0 6.332992 -0.185547 0.687569 29 6 0 5.244107 0.079070 -1.459188 30 6 0 6.400924 0.121005 -0.675745 31 6 0 7.650911 0.474439 -1.265731 32 1 0 -1.516425 -1.984725 1.025783 33 1 0 -0.338447 1.115717 1.144994 34 1 0 -1.705064 0.377085 1.998843 35 1 0 -0.101382 -2.047759 -1.676944 36 1 0 -1.756111 -2.607122 -1.386231 37 1 0 -0.393852 -3.444482 -0.632680 38 1 0 -1.026626 1.258999 -1.300814 39 1 0 -2.679435 0.074234 -2.539687 40 1 0 -5.971772 -1.258455 0.891821 41 1 0 -5.066951 -0.258618 -3.176643 42 1 0 -3.653568 1.968082 2.354595 43 1 0 3.073660 -1.158543 3.221168 44 1 0 -3.098460 4.356336 -1.001386 45 1 0 5.086129 -0.769520 2.306672 46 1 0 3.136943 -0.299074 -1.476889 47 1 0 7.227887 -0.155314 1.291823 48 1 0 5.297877 0.316011 -2.511870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858660 7 N 5.852336 4.488277 6.284073 2.841197 1.350203 8 N 7.008614 4.511303 5.880412 4.799394 2.183568 9 N 9.328523 12.824184 15.686243 9.474879 11.222079 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809207 12 C 3.543430 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358592 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520856 2.334088 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399155 5.780879 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029225 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665807 25 C 6.972065 4.996819 6.157802 4.057098 2.083985 26 C 4.692451 8.701979 12.365237 6.453811 7.744161 27 C 4.963108 8.060321 11.000007 4.866414 6.835391 28 C 6.063483 9.975021 13.459734 7.382065 8.796499 29 C 6.277298 9.418555 12.211548 6.036946 8.005032 30 C 6.748448 10.301274 13.393917 7.206400 8.916886 31 C 8.171240 11.689607 14.646413 8.435237 10.171796 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236946 3.872010 7.397240 2.524652 2.072518 34 H 3.184647 2.297433 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910480 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909481 4.667873 7.042321 3.831150 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180637 2.589067 4.749569 5.408293 42 H 5.648135 2.990563 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058484 6.586721 44 H 7.925307 5.990111 6.566866 4.655657 3.121571 45 H 4.421452 8.664847 12.603461 6.928708 7.922313 46 H 4.892314 7.451883 10.081787 3.977693 6.233425 47 H 6.760436 10.823887 14.448624 8.405977 9.670285 48 H 7.097881 9.900880 12.327870 6.218387 8.362561 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926601 13.013923 0.000000 10 C 3.206094 2.955353 4.401926 10.343953 0.000000 11 C 2.479771 4.452519 5.824829 10.010088 1.553492 12 C 3.578126 2.420345 3.594050 10.431960 1.543457 13 C 4.636088 3.281086 4.147201 11.760155 1.526418 14 C 2.980688 5.377075 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245449 12.876865 2.557954 17 C 5.434112 3.598612 4.517762 12.113408 2.540567 18 C 1.375796 6.064687 7.816649 6.845032 4.389746 19 C 6.826810 4.960225 4.705506 14.159719 3.846174 20 C 6.768904 4.565711 4.953672 13.457325 3.829719 21 C 6.083203 2.197313 1.321075 12.483447 3.520754 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140578 5.021290 14.397191 4.310287 24 C 2.448479 6.838360 8.750751 5.378756 5.505762 25 C 6.509436 1.320305 1.352107 12.076906 4.057654 26 C 3.734519 7.966524 9.785631 4.820135 6.773412 27 C 2.820505 6.748592 8.843668 4.820529 5.594313 28 C 4.865265 8.865831 10.773462 3.501910 7.877763 29 C 4.201956 7.785093 9.922392 3.501764 6.885884 30 C 5.056011 8.788099 10.840041 2.586259 7.930627 31 C 6.448484 9.941478 12.019021 1.159561 9.250394 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017800 2.715225 4.196072 9.464426 2.150590 34 H 3.977658 3.295388 3.911183 11.033756 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451973 6.765730 10.959600 2.750763 37 H 3.219193 6.383879 7.831074 10.051018 3.485416 38 H 3.790006 2.022841 4.123776 9.716378 1.926985 39 H 5.191654 3.547486 4.891097 11.394730 2.708173 40 H 7.568697 5.763566 5.187535 15.010769 4.704404 41 H 7.498566 5.172976 5.592711 13.845733 4.699414 42 H 6.386686 3.221632 2.148601 13.040665 3.915748 43 H 3.348696 7.281801 8.626854 7.722536 5.747004 44 H 7.239507 2.096557 2.144254 12.324735 4.891242 45 H 4.094888 8.304311 9.957563 5.620082 7.044954 46 H 2.438862 6.064784 8.217671 5.637022 4.838472 47 H 5.828488 9.780639 11.619472 3.483735 8.844220 48 H 4.828515 7.984517 10.186946 3.483564 7.229469 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544062 6.993841 5.289805 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157062 26 C 6.148079 6.641866 8.275830 6.581780 4.716048 27 C 5.193603 5.855050 7.017638 5.293048 4.109041 28 C 7.334702 7.787172 9.377774 7.640235 5.960083 29 C 6.551965 7.125562 8.283558 6.557379 5.490749 30 C 7.512258 8.002923 9.385560 7.633563 6.287920 31 C 8.883957 9.332423 10.683376 8.931431 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436105 4.443655 4.779981 7.212137 7.011159 45 H 6.334655 6.773771 8.533717 6.910393 4.843385 46 H 4.539677 5.299295 6.185978 4.506495 3.701973 47 H 8.272093 8.666199 10.353239 8.623269 6.853545 48 H 7.011937 7.589986 8.540411 6.864709 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182259 6.836479 4.138223 4.804111 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525715 4.135694 7.347303 5.119574 4.766323 26 C 9.090070 9.062550 2.502876 10.450990 10.430043 27 C 8.091677 7.500136 2.474412 9.379051 8.864388 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407524 8.662811 3.750553 10.676344 10.014057 30 C 10.429320 9.877563 4.258804 11.740256 11.245355 31 C 11.772185 11.092179 5.685482 13.067071 12.447800 32 H 2.762474 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782476 4.044919 5.573189 4.940650 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568667 4.300818 5.513715 5.517136 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695436 7.065721 4.017386 5.210510 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393261 4.648673 8.085247 5.858485 5.160893 45 H 9.206324 9.448678 2.733147 10.574222 10.794302 46 H 7.338044 6.552485 2.660212 8.576801 7.901083 47 H 11.206759 11.074432 4.640932 12.568360 12.452171 48 H 9.750075 8.750512 4.615134 10.960474 10.063506 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896173 2.531850 9.738078 0.000000 25 C 2.087129 7.657133 5.202358 8.122379 0.000000 26 C 8.912012 3.017934 11.033318 1.399095 9.211191 27 C 8.140979 3.764920 9.692035 1.398718 8.031391 28 C 9.995255 4.397659 12.129705 2.417545 10.091978 29 C 9.311943 4.943821 10.918202 2.418290 9.023446 30 C 10.180763 5.202235 12.081997 2.792497 10.010088 31 C 11.435998 6.605466 13.346902 4.219195 11.123355 32 H 4.767363 4.221348 4.829375 5.677517 5.908335 33 H 3.238353 3.780919 6.088336 4.661793 3.880026 34 H 2.642349 4.406186 5.187506 5.937285 4.126707 35 H 6.316049 4.846365 5.701783 4.825974 6.494115 36 H 5.972492 5.788610 4.296803 6.344104 6.424780 37 H 6.863832 4.692767 5.909633 5.329513 7.510074 38 H 3.744431 5.590372 5.040451 5.599361 3.221507 39 H 4.668126 7.182935 3.363000 7.318871 4.213456 40 H 4.589901 8.502854 2.156405 9.959576 5.817652 41 H 5.635222 9.353976 2.137014 9.740754 5.274180 42 H 1.077115 6.822261 4.895849 8.238259 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504362 5.727425 8.732399 1.077059 45 H 9.000727 2.719391 11.276760 2.156605 9.518148 46 H 7.564475 4.027197 8.791903 2.139454 7.352910 47 H 10.826349 5.055561 13.115511 3.397028 10.980801 48 H 9.685572 5.882182 11.069370 3.398071 9.184669 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702826 5.015491 6.812533 6.246704 7.051501 34 H 6.926106 6.455739 8.163720 7.767739 8.539674 35 H 6.178039 4.575517 7.103514 5.757175 6.927187 36 H 7.653881 6.268790 8.694725 7.498266 8.630451 37 H 6.517014 5.459037 7.590398 6.699636 7.673561 38 H 6.893155 5.304403 7.759147 6.382743 7.540176 39 H 8.694830 6.926229 9.576351 7.996876 9.269811 40 H 11.122581 10.212835 12.353139 11.537424 12.547660 41 H 11.112823 9.388621 12.037282 10.458566 11.743542 42 H 9.189123 8.637106 10.351254 9.863160 10.662432 43 H 2.908366 4.307738 4.241355 5.305493 5.281464 44 H 9.824019 8.501950 10.603468 9.386320 10.405881 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369748 3.318823 0.000000 34 H 9.909651 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821676 1.768294 38 H 8.713003 4.021778 2.544818 3.482210 3.454302 39 H 10.416294 4.278373 4.487960 4.651813 3.448701 40 H 13.900915 4.516141 6.118426 4.701626 6.456240 41 H 12.881498 5.765941 6.551649 6.204197 5.486985 42 H 11.963653 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154723 4.596219 5.166085 5.904498 44 H 11.431885 6.842609 4.767204 5.174684 7.102907 45 H 4.570296 6.834553 5.859150 6.894184 6.664335 46 H 4.584629 5.546045 4.577580 5.998577 3.685738 47 H 2.667700 8.937590 7.673753 8.976689 8.130997 48 H 2.667345 8.015178 6.766117 8.330153 5.952857 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337564 4.233712 43 H 6.830314 5.665801 6.565454 8.234397 9.341074 44 H 7.102095 8.264600 3.738401 4.569283 6.585289 45 H 7.989403 6.769446 7.382048 9.192557 11.158765 46 H 5.410848 4.803415 4.449034 5.924454 9.460438 47 H 9.689972 8.521341 8.766929 10.624886 13.251714 48 H 7.718194 7.075906 6.508090 7.981024 11.877249 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468500 4.156261 9.291873 0.000000 45 H 11.550446 9.158552 2.244477 10.208092 0.000000 46 H 8.378227 8.119809 4.776445 7.796101 4.282053 47 H 13.082084 11.137520 4.688971 11.499880 2.448325 48 H 10.402009 10.321831 6.323700 9.439506 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193782299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795619032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2686 1512. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000672 -0.000003303 -0.000001939 2 9 0.000000426 -0.000003369 -0.000000706 3 9 0.000000120 0.000000004 -0.000000536 4 8 -0.000000233 0.000001361 0.000000645 5 7 -0.000000412 -0.000001828 0.000003087 6 7 0.000000371 0.000000092 -0.000001392 7 7 -0.000001114 -0.000000503 0.000003752 8 7 -0.000001154 -0.000002430 0.000004678 9 7 -0.000000380 0.000004860 0.000000368 10 6 -0.000000008 -0.000000261 0.000000039 11 6 0.000000432 -0.000000650 -0.000001894 12 6 -0.000000150 -0.000001817 0.000001308 13 6 0.000000100 -0.000000211 -0.000000087 14 6 0.000000599 0.000001052 -0.000003060 15 6 0.000000444 -0.000000998 -0.000001759 16 6 0.000000210 -0.000001686 -0.000000724 17 6 -0.000000158 0.000001390 0.000000134 18 6 0.000000343 -0.000000644 -0.000001365 19 6 0.000000183 -0.000001713 -0.000000752 20 6 -0.000000092 0.000001497 0.000000038 21 6 -0.000000472 -0.000002680 0.000003670 22 6 0.000000516 -0.000002446 -0.000001723 23 6 0.000000136 -0.000000075 -0.000000307 24 6 0.000000099 0.000000488 -0.000001013 25 6 -0.000000910 -0.000000035 0.000005609 26 6 0.000000263 -0.000000186 -0.000001058 27 6 -0.000000050 0.000002326 -0.000000506 28 6 0.000000135 0.000000931 -0.000000782 29 6 -0.000000146 0.000003484 -0.000000228 30 6 -0.000000104 0.000002746 -0.000000177 31 6 -0.000000354 0.000003846 0.000000098 32 1 0.000000634 -0.000001828 -0.000002368 33 1 -0.000000244 -0.000001626 0.000001648 34 1 0.000000050 -0.000003148 0.000000799 35 1 0.000000418 0.000002200 -0.000002590 36 1 0.000000602 0.000001331 -0.000003187 37 1 0.000000922 0.000000709 -0.000004423 38 1 -0.000000513 0.000001435 0.000001896 39 1 -0.000000276 0.000002600 0.000000465 40 1 0.000000435 -0.000002921 -0.000001013 41 1 -0.000000233 0.000002755 0.000000241 42 1 -0.000000393 -0.000004244 0.000003109 43 1 0.000000589 -0.000003415 -0.000001681 44 1 -0.000001384 0.000000396 0.000006218 45 1 0.000000395 -0.000001619 -0.000001326 46 1 -0.000000071 0.000002885 -0.000000550 47 1 0.000000103 0.000000355 -0.000000738 48 1 -0.000000346 0.000004892 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000043 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= 5.05D-11 DEPred=-8.18D-12 R=-6.17D+00 Trust test=-6.17D+00 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.21716839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.088699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599848 2 9 0 -3.557523 -0.954949 1.730063 3 9 0 -6.923279 -0.957163 -1.512505 4 8 0 -0.782779 0.322826 -1.210380 5 7 0 -2.190303 1.985953 0.815396 6 7 0 1.565139 -1.041410 0.233799 7 7 0 -1.982447 2.729209 -0.292491 8 7 0 -3.806078 3.454701 0.810810 9 7 0 8.666788 0.761377 -1.745556 10 6 0 -1.503946 -0.181645 -0.113381 11 6 0 -0.863046 -1.543069 0.272764 12 6 0 -1.380796 0.813995 1.059561 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470804 -0.935620 15 6 0 0.493388 -1.361063 0.887102 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407206 -0.213524 -1.795958 18 6 0 2.658289 -0.932645 1.062056 19 6 0 -5.260554 -0.968893 0.133986 20 6 0 -4.733961 -0.399613 -2.159411 21 6 0 -3.286097 2.421703 1.449382 22 6 0 2.398955 -1.179848 2.382901 23 6 0 -5.637167 -0.774501 -1.182764 24 6 0 3.955668 -0.572924 0.480652 25 6 0 -2.976461 3.597024 -0.247336 26 6 0 5.120971 -0.529088 1.253707 27 6 0 4.036758 -0.264999 -0.881339 28 6 0 6.332995 -0.185585 0.687558 29 6 0 5.244089 0.079127 -1.459175 30 6 0 6.400915 0.121018 -0.675744 31 6 0 7.650900 0.474459 -1.265731 32 1 0 -1.516428 -1.984723 1.025793 33 1 0 -0.338442 1.115717 1.144986 34 1 0 -1.705060 0.377094 1.998840 35 1 0 -0.101385 -2.047775 -1.676933 36 1 0 -1.756115 -2.607135 -1.386216 37 1 0 -0.393857 -3.444492 -0.632660 38 1 0 -1.026622 1.258986 -1.300822 39 1 0 -2.679431 0.074213 -2.539689 40 1 0 -5.971774 -1.258440 0.891826 41 1 0 -5.066947 -0.258638 -3.176646 42 1 0 -3.653562 1.968096 2.354582 43 1 0 3.073662 -1.158547 3.221172 44 1 0 -3.098443 4.356336 -1.001407 45 1 0 5.086145 -0.769608 2.306653 46 1 0 3.136920 -0.298992 -1.476865 47 1 0 7.227899 -0.155387 1.291803 48 1 0 5.297850 0.316107 -2.511849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852346 4.488274 6.284074 2.841198 1.350203 8 N 7.008625 4.511299 5.880415 4.799395 2.183568 9 N 9.328522 12.824176 15.686232 9.474864 11.222053 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883900 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141139 6.358590 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719839 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251644 9.921462 4.310582 5.664618 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785913 3.399152 5.780882 4.212627 1.338873 22 C 1.710330 5.996367 10.105830 5.029227 5.791429 23 C 7.462257 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066698 5.110268 6.665798 25 C 6.972076 4.996818 6.157811 4.057101 2.083985 26 C 4.692452 8.701985 12.365238 6.453816 7.744176 27 C 4.963107 8.060308 10.999994 4.866389 6.835348 28 C 6.063484 9.975024 13.459733 7.382066 8.796507 29 C 6.277297 9.418542 12.211534 6.036921 8.004988 30 C 6.748448 10.301268 13.393909 7.206387 8.916866 31 C 8.171240 11.689600 14.646403 8.435223 10.171773 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236958 3.872010 7.397241 2.524651 2.072518 34 H 3.184657 2.297433 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510322 5.181337 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909474 4.667877 7.042321 3.831149 5.900324 38 H 5.131479 4.526946 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938881 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648145 2.990557 5.848294 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058486 6.586726 44 H 7.925317 5.990110 6.566876 4.655660 3.121571 45 H 4.421453 8.664861 12.603468 6.928723 7.922352 46 H 4.892311 7.451861 10.081768 3.977651 6.233357 47 H 6.760438 10.823895 14.448627 8.405984 9.670306 48 H 7.097880 9.900860 12.327850 6.218352 8.362498 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926571 13.013892 0.000000 10 C 3.206090 2.955353 4.401926 10.343941 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431941 1.543457 13 C 4.636086 3.281086 4.147202 11.760144 1.526418 14 C 2.980690 5.377076 6.881296 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245448 12.876855 2.557954 17 C 5.434108 3.598615 4.517767 12.113394 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705505 14.159709 3.846174 20 C 6.768901 4.565714 4.953677 13.457312 3.829718 21 C 6.083197 2.197313 1.321075 12.483420 3.520755 22 C 2.309340 6.452529 7.902718 7.752306 4.739248 23 C 7.345142 5.140579 5.021293 14.397180 4.310287 24 C 2.448478 6.838351 8.750741 5.378755 5.505757 25 C 6.509431 1.320305 1.352107 12.076871 4.057657 26 C 3.734518 7.966540 9.785649 4.820135 6.773416 27 C 2.820505 6.748544 8.843620 4.820528 5.594293 28 C 4.865263 8.865839 10.773471 3.501910 7.877764 29 C 4.201955 7.785043 9.922341 3.501764 6.885865 30 C 5.056010 8.788077 10.840018 2.586259 7.930617 31 C 6.448483 9.941451 12.018993 1.159561 9.250383 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464405 2.150590 34 H 3.977653 3.295389 3.911184 11.033740 2.194109 35 H 2.727814 5.317392 7.084551 9.207437 2.809682 36 H 4.013312 5.451974 6.765732 10.959603 2.750763 37 H 3.219196 6.383880 7.831075 10.051028 3.485416 38 H 3.790001 2.022842 4.123776 9.716357 1.926985 39 H 5.191649 3.547491 4.891102 11.394715 2.708173 40 H 7.568696 5.763565 5.187533 15.010761 4.704404 41 H 7.498562 5.172980 5.592717 13.845719 4.699414 42 H 6.386680 3.221632 2.148601 13.040641 3.915747 43 H 3.348696 7.281806 8.626860 7.722536 5.747006 44 H 7.239502 2.096557 2.144253 12.324696 4.891245 45 H 4.094885 8.304352 9.957608 5.620082 7.044968 46 H 2.438862 6.064706 8.217596 5.637022 4.838439 47 H 5.828486 9.780662 11.619498 3.483735 8.844227 48 H 4.828515 7.984443 10.186870 3.483564 7.229442 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544054 6.993836 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148078 6.641878 8.275833 6.581771 4.716047 27 C 5.193602 5.855017 7.017621 5.293062 4.109040 28 C 7.334700 7.787177 9.377774 7.640229 5.960082 29 C 6.551964 7.125529 8.283540 6.557392 5.490748 30 C 7.512256 8.002908 9.385551 7.633566 6.287919 31 C 8.883955 9.332406 10.683365 8.931434 7.696350 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560758 4.885662 40 H 5.153965 5.039861 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334652 6.773800 8.533728 6.910376 4.843383 46 H 4.539676 5.299241 6.185952 4.506522 3.701972 47 H 8.272091 8.666214 10.353244 8.623258 6.853544 48 H 7.011936 7.589939 8.540387 6.864730 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182263 6.836476 4.138223 4.804115 22 C 6.631672 7.218598 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083481 25 C 4.525718 4.135704 7.347300 5.119578 4.766334 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091662 7.500119 2.474411 9.379039 8.864372 28 C 10.282300 10.051874 3.768529 11.633159 11.429285 29 C 9.407509 8.662792 3.750553 10.676330 10.014040 30 C 10.429313 9.877553 4.258803 11.740248 11.245345 31 C 11.772176 11.092167 5.685481 13.067062 12.447788 32 H 2.762476 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440121 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202746 35 H 4.557933 3.782473 4.044919 5.573189 4.940646 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353145 4.695438 7.065719 4.017383 5.210512 43 H 7.544016 8.250231 2.210283 8.889648 9.512393 44 H 5.393263 4.648684 8.085243 5.858490 5.160905 45 H 9.206335 9.448686 2.733146 10.574232 10.794309 46 H 7.338021 6.552458 2.660211 8.576781 7.901060 47 H 11.206764 11.074435 4.640932 12.568364 12.452173 48 H 9.750053 8.750486 4.615133 10.960454 10.063483 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896164 2.531850 9.738073 0.000000 25 C 2.087128 7.657137 5.202366 8.122367 0.000000 26 C 8.912028 3.017936 11.033320 1.399095 9.211207 27 C 8.140936 3.764919 9.692021 1.398718 8.031340 28 C 9.995262 4.397661 12.129704 2.417545 10.091984 29 C 9.311898 4.943819 10.918187 2.418290 9.023391 30 C 10.180743 5.202235 12.081989 2.792497 10.010062 31 C 11.435974 6.605465 13.346891 4.219194 11.123324 32 H 4.767363 4.221349 4.829374 5.677517 5.908338 33 H 3.238353 3.780925 6.088336 4.661784 3.880024 34 H 2.642350 4.406190 5.187508 5.937278 4.126708 35 H 6.316049 4.846364 5.701782 4.825975 6.494118 36 H 5.972493 5.788609 4.296802 6.344105 6.424786 37 H 6.863833 4.692762 5.909633 5.329516 7.510078 38 H 3.744431 5.590376 5.040450 5.599353 3.221510 39 H 4.668131 7.182935 3.363000 7.318865 4.213467 40 H 4.589900 8.502857 2.156405 9.959573 5.817655 41 H 5.635227 9.353976 2.137014 9.740749 5.274193 42 H 1.077115 6.822266 4.895849 8.238251 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727434 8.732387 1.077059 45 H 9.000768 2.719394 11.276767 2.156605 9.518191 46 H 7.564407 4.027194 8.791883 2.139454 7.352829 47 H 10.826372 5.055563 13.115514 3.397027 10.980824 48 H 9.685506 5.882180 11.069349 3.398071 9.184587 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015451 6.812540 6.246665 7.051483 34 H 6.926116 6.455710 8.163725 7.767710 8.539661 35 H 6.178030 4.575531 7.103507 5.757188 6.927189 36 H 7.653873 6.268802 8.694719 7.498278 8.630453 37 H 6.517000 5.459063 7.590388 6.699661 7.673568 38 H 6.893165 5.304367 7.759150 6.382707 7.540159 39 H 8.694831 6.926210 9.576348 7.996855 9.269799 40 H 11.122585 10.212823 12.353141 11.537411 12.547654 41 H 11.112823 9.388606 12.037279 10.458549 11.743531 42 H 9.189139 8.637067 10.351263 9.863120 10.662415 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824035 8.501896 10.603474 9.386261 10.405853 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369728 3.318824 0.000000 34 H 9.909636 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821677 1.768294 38 H 8.712984 4.021778 2.544818 3.482210 3.454301 39 H 10.416280 4.278371 4.487961 4.651815 3.448696 40 H 13.900907 4.516142 6.118426 4.701627 6.456240 41 H 12.881485 5.765939 6.551650 6.204199 5.486981 42 H 11.963631 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596224 5.166088 5.904497 44 H 11.431850 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834550 5.859186 6.894211 6.664318 46 H 4.584629 5.546047 4.577515 5.998532 3.685768 47 H 2.667699 8.937588 7.673771 8.976703 8.130985 48 H 2.667345 8.015180 6.766062 8.330113 5.952878 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977975 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233708 43 H 6.830313 5.665797 6.565457 8.234397 9.341078 44 H 7.102101 8.264604 3.738404 4.569295 6.585292 45 H 7.989387 6.769416 7.382073 9.192564 11.158775 46 H 5.410871 4.803462 4.448973 5.924425 9.460419 47 H 9.689961 8.521322 8.766942 10.624887 13.251719 48 H 7.718212 7.075944 6.508037 7.980995 11.877231 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468515 4.156261 9.291877 0.000000 45 H 11.550452 9.158592 2.244484 10.208136 0.000000 46 H 8.378204 8.119748 4.776442 7.796017 4.282053 47 H 13.082084 11.137543 4.688974 11.499904 2.448325 48 H 10.401985 10.321772 6.323698 9.439417 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196697709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798534470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1278 574. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000606 -0.000003159 -0.000002113 2 9 0.000000391 -0.000003319 -0.000000925 3 9 0.000000119 0.000000002 -0.000000518 4 8 -0.000000224 0.000001392 0.000000620 5 7 -0.000000735 -0.000001615 0.000002880 6 7 0.000000115 0.000000183 -0.000001369 7 7 -0.000000417 0.000000263 0.000004146 8 7 -0.000000603 -0.000001858 0.000005631 9 7 -0.000000344 0.000004823 0.000000343 10 6 0.000000052 -0.000000335 0.000000020 11 6 0.000000486 -0.000000600 -0.000001774 12 6 -0.000000159 -0.000001866 0.000001367 13 6 0.000000006 -0.000000220 -0.000000155 14 6 0.000000615 0.000000997 -0.000003121 15 6 0.000000495 -0.000001118 -0.000001740 16 6 0.000000249 -0.000001790 -0.000000387 17 6 -0.000000109 0.000001415 0.000000146 18 6 0.000000306 -0.000000653 -0.000001387 19 6 0.000000334 -0.000001711 -0.000000635 20 6 -0.000000114 0.000001504 0.000000004 21 6 -0.000000846 -0.000003144 0.000003598 22 6 0.000000536 -0.000002556 -0.000001524 23 6 0.000000034 -0.000000058 -0.000000480 24 6 0.000000270 0.000000531 -0.000000988 25 6 -0.000001443 -0.000001229 0.000004649 26 6 0.000000286 -0.000000179 -0.000000973 27 6 0.000000034 0.000002363 -0.000000721 28 6 0.000000068 0.000000957 -0.000000761 29 6 -0.000000058 0.000003424 -0.000000144 30 6 -0.000000037 0.000002784 -0.000000441 31 6 -0.000000575 0.000003856 0.000000227 32 1 0.000000648 -0.000001794 -0.000002396 33 1 -0.000000262 -0.000001630 0.000001648 34 1 0.000000028 -0.000003174 0.000000771 35 1 0.000000407 0.000002191 -0.000002584 36 1 0.000000603 0.000001332 -0.000003189 37 1 0.000000903 0.000000738 -0.000004427 38 1 -0.000000507 0.000001427 0.000001906 39 1 -0.000000275 0.000002607 0.000000474 40 1 0.000000406 -0.000002934 -0.000001010 41 1 -0.000000240 0.000002764 0.000000238 42 1 -0.000000377 -0.000004158 0.000003026 43 1 0.000000624 -0.000003407 -0.000001671 44 1 -0.000001364 0.000000469 0.000006211 45 1 0.000000389 -0.000001578 -0.000001347 46 1 -0.000000086 0.000002837 -0.000000541 47 1 0.000000124 0.000000391 -0.000000694 48 1 -0.000000360 0.000004832 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000070 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= -7.09D-11 DEPred=-1.09D-11 R= 6.52D+00 Trust test= 6.52D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.18273622D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 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2.61402 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000456 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.974257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564542 2.599832 2 9 0 -3.557520 -0.954986 1.730051 3 9 0 -6.923280 -0.957158 -1.512512 4 8 0 -0.782785 0.322856 -1.210372 5 7 0 -2.190319 1.985947 0.815427 6 7 0 1.565145 -1.041404 0.233783 7 7 0 -1.982465 2.729220 -0.292449 8 7 0 -3.806103 3.454685 0.810860 9 7 0 8.666820 0.761313 -1.745554 10 6 0 -1.503950 -0.181634 -0.113381 11 6 0 -0.863042 -1.543061 0.272745 12 6 0 -1.380807 0.813990 1.059576 13 6 0 -2.968591 -0.394114 -0.487056 14 6 0 -0.774469 -2.470778 -0.935653 15 6 0 0.493392 -1.361055 0.887084 16 6 0 -3.929600 -0.773002 0.443067 17 6 0 -3.407212 -0.213492 -1.795956 18 6 0 2.658292 -0.932635 1.062044 19 6 0 -5.260553 -0.968911 0.133975 20 6 0 -4.733966 -0.399581 -2.159411 21 6 0 -3.286117 2.421680 1.449417 22 6 0 2.398952 -1.179832 2.382889 23 6 0 -5.637169 -0.774495 -1.182770 24 6 0 3.955676 -0.572923 0.480643 25 6 0 -2.976491 3.597021 -0.247289 26 6 0 5.120954 -0.528974 1.253728 27 6 0 4.036796 -0.265123 -0.881374 28 6 0 6.332985 -0.185487 0.687583 29 6 0 5.244133 0.078985 -1.459208 30 6 0 6.400935 0.120987 -0.675747 31 6 0 7.650926 0.474411 -1.265731 32 1 0 -1.516420 -1.984729 1.025768 33 1 0 -0.338454 1.115716 1.145007 34 1 0 -1.705070 0.377072 1.998848 35 1 0 -0.101379 -2.047736 -1.676960 36 1 0 -1.756106 -2.607105 -1.386251 37 1 0 -0.393846 -3.444469 -0.632707 38 1 0 -1.026632 1.259017 -1.300800 39 1 0 -2.679440 0.074264 -2.539682 40 1 0 -5.971770 -1.258477 0.891811 41 1 0 -5.066955 -0.258588 -3.176642 42 1 0 -3.653579 1.968060 2.354612 43 1 0 3.073657 -1.158535 3.221162 44 1 0 -3.098477 4.356342 -1.001350 45 1 0 5.086106 -0.769387 2.306699 46 1 0 3.136977 -0.299200 -1.476924 47 1 0 7.227869 -0.155201 1.291852 48 1 0 5.297917 0.315866 -2.511903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433262 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518744 4.240062 6.279761 0.000000 5 N 4.941230 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666603 3.075641 4.858670 7 N 5.852320 4.488282 6.284074 2.841197 1.350203 8 N 7.008599 4.511308 5.880409 4.799394 2.183568 9 N 9.328523 12.824196 15.686257 9.474898 11.222112 10 C 3.786698 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119261 6.344833 2.384895 3.809208 12 C 3.543416 2.883903 6.361730 2.398230 1.445130 13 C 4.970077 2.361563 4.124093 2.411427 2.822563 14 C 3.954069 4.141132 6.358592 2.807121 4.993326 15 C 1.743285 4.157568 7.805653 2.977164 4.290671 16 C 5.210118 1.351995 3.580547 3.719840 3.282614 17 C 6.196993 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251644 9.921465 4.310585 5.664624 19 C 6.520851 2.334088 2.340026 4.850395 4.315310 20 C 7.351496 4.101269 2.349992 4.127278 4.583727 21 C 5.785888 3.399161 5.780876 4.212626 1.338873 22 C 1.710329 5.996359 10.105828 5.029220 5.791416 23 C 7.462250 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625950 11.066706 5.110280 6.665819 25 C 6.972050 4.996823 6.157798 4.057096 2.083985 26 C 4.692450 8.701971 12.365234 6.453801 7.744136 27 C 4.963110 8.060341 11.000023 4.866449 6.835453 28 C 6.063482 9.975017 13.459734 7.382061 8.796486 29 C 6.277300 9.418576 12.211567 6.036980 8.005094 30 C 6.748449 10.301283 13.393927 7.206415 8.916912 31 C 8.171240 11.689617 14.646425 8.435254 10.171827 32 H 2.788484 2.392169 6.060767 3.295981 4.032945 33 H 3.236929 3.872012 7.397239 2.524652 2.072517 34 H 3.184634 2.297435 6.429583 3.339557 2.055341 35 H 4.386747 4.974610 6.910481 2.510324 5.181338 36 H 4.820736 3.960546 5.425675 3.092404 5.111952 37 H 3.909492 4.667868 7.042321 3.831150 5.900324 38 H 5.131460 4.526949 6.302912 0.971615 2.522105 39 H 6.390482 4.478951 4.486545 2.329412 3.892369 40 H 6.938872 2.573587 2.603255 5.817676 4.983121 41 H 8.298853 5.180637 2.589067 4.749569 5.408289 42 H 5.648121 2.990569 5.848290 4.863874 2.123803 43 H 2.442526 6.799806 11.062865 6.058479 6.586712 44 H 7.925292 5.990115 6.566862 4.655655 3.121571 45 H 4.421450 8.664828 12.603451 6.928684 7.922254 46 H 4.892318 7.451915 10.081812 3.977755 6.233526 47 H 6.760434 10.823876 14.448619 8.405964 9.670250 48 H 7.097884 9.900909 12.327896 6.218437 8.362653 6 7 8 9 10 6 N 0.000000 7 N 5.203851 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589555 10.926639 13.013965 0.000000 10 C 3.206099 2.955353 4.401925 10.343969 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578135 2.420345 3.594049 10.431985 1.543457 13 C 4.636092 3.281087 4.147200 11.760170 1.526419 14 C 2.980685 5.377075 6.881295 10.012006 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074049 4.245451 12.876878 2.557954 17 C 5.434116 3.598609 4.517756 12.113424 2.540567 18 C 1.375797 6.064689 7.816653 6.845032 4.389747 19 C 6.826812 4.960228 4.705507 14.159731 3.846174 20 C 6.768908 4.565709 4.953666 13.457341 3.829719 21 C 6.083212 2.197314 1.321075 12.483484 3.520754 22 C 2.309340 6.452514 7.902704 7.752306 4.739241 23 C 7.345147 5.140579 5.021287 14.397205 4.310287 24 C 2.448480 6.838372 8.750764 5.378756 5.505768 25 C 6.509445 1.320305 1.352107 12.076950 4.057652 26 C 3.734522 7.966496 9.785603 4.820134 6.773403 27 C 2.820505 6.748661 8.843737 4.820528 5.594341 28 C 4.865267 8.865816 10.773446 3.501910 7.877760 29 C 4.201957 7.785165 9.922465 3.501764 6.885913 30 C 5.056013 8.788128 10.840072 2.586259 7.930640 31 C 6.448485 9.941512 12.019058 1.159561 9.250408 32 H 3.318606 4.916930 5.905595 10.905015 2.132831 33 H 3.017811 2.715225 4.196072 9.464454 2.150591 34 H 3.977666 3.295388 3.911183 11.033778 2.194108 35 H 2.727809 5.317392 7.084551 9.207429 2.809683 36 H 4.013308 5.451973 6.765728 10.959595 2.750762 37 H 3.219188 6.383879 7.831073 10.051004 3.485415 38 H 3.790012 2.022841 4.123775 9.716405 1.926985 39 H 5.191659 3.547481 4.891089 11.394748 2.708173 40 H 7.568699 5.763570 5.187539 15.010781 4.704404 41 H 7.498570 5.172972 5.592702 13.845749 4.699414 42 H 6.386695 3.221632 2.148601 13.040699 3.915748 43 H 3.348696 7.281791 8.626845 7.722535 5.746999 44 H 7.239515 2.096557 2.144254 12.324783 4.891240 45 H 4.094892 8.304246 9.957494 5.620081 7.044932 46 H 2.438861 6.064899 8.217783 5.637021 4.838520 47 H 5.828491 9.780600 11.619430 3.483735 8.844209 48 H 4.828515 7.984624 10.187056 3.483564 7.229509 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483951 17 C 3.538372 3.649123 1.392204 3.573066 4.871377 18 C 3.659973 4.400570 5.861017 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850222 5.816255 20 C 4.712429 4.803989 2.431738 4.633040 6.126241 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473596 6.137137 4.769682 2.429287 23 C 5.049902 5.066362 2.783885 5.155996 6.497086 24 C 4.919800 5.544072 6.993846 5.289803 3.574039 25 C 5.581894 3.464010 3.998339 6.491605 6.157062 26 C 6.148082 6.641848 8.275824 6.581793 4.716049 27 C 5.193604 5.855100 7.017662 5.293027 4.109042 28 C 7.334704 7.787163 9.377772 7.640245 5.960084 29 C 6.551967 7.125610 8.283582 6.557360 5.490750 30 C 7.512260 8.002944 9.385572 7.633559 6.287922 31 C 8.883960 9.332446 10.683389 8.931425 7.696352 32 H 1.090421 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625431 34 H 2.715760 1.085484 2.893256 4.193752 3.015019 35 H 2.153178 4.161134 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678805 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718170 3.897217 2.125150 3.560767 4.885665 40 H 5.153963 5.039862 3.415769 5.641031 6.465977 41 H 5.587578 5.716962 3.413997 5.323650 6.974723 42 H 4.944617 2.859107 3.758212 6.230442 5.516703 43 H 4.933419 5.329686 7.130496 5.814565 3.485213 44 H 6.436104 4.443654 4.779980 7.212135 7.011158 45 H 6.334658 6.773725 8.533699 6.910420 4.843387 46 H 4.539678 5.299376 6.186017 4.506454 3.701974 47 H 8.272095 8.666174 10.353230 8.623287 6.853547 48 H 7.011938 7.590055 8.540446 6.864679 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743565 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081299 2.420960 0.000000 21 C 3.410690 4.182254 6.836483 4.138223 4.804105 22 C 6.631667 7.218595 1.368574 7.985619 8.492338 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887904 7.715194 1.466501 9.231243 9.083491 25 C 4.525716 4.135686 7.347306 5.119573 4.766315 26 C 9.090064 9.062546 2.502876 10.450984 10.430039 27 C 8.091697 7.500159 2.474413 9.379070 8.864408 28 C 10.282296 10.051875 3.768530 11.633157 11.429287 29 C 9.407545 8.662835 3.750554 10.676363 10.014079 30 C 10.429330 9.877576 4.258804 11.740265 11.245367 31 C 11.772197 11.092194 5.685482 13.067082 12.447814 32 H 2.762474 3.830731 4.305397 3.980667 4.796943 33 H 4.117804 4.453464 3.630855 5.440120 5.704019 34 H 2.948163 4.200785 4.651006 4.234487 5.202742 35 H 4.557932 3.782479 4.044919 5.573188 4.940652 36 H 3.381481 2.936562 5.318356 4.156430 3.786633 37 H 4.560218 4.568669 4.300818 5.513713 5.517138 38 H 3.949354 2.842644 4.895409 4.994830 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353150 4.695432 7.065726 4.017386 5.210505 43 H 7.544009 8.250227 2.210283 8.889642 9.512390 44 H 5.393262 4.648666 8.085249 5.858485 5.160885 45 H 9.206307 9.448664 2.733148 10.574208 10.794290 46 H 7.338076 6.552522 2.660213 8.576830 7.901115 47 H 11.206749 11.074426 4.640932 12.568352 12.452166 48 H 9.750105 8.750547 4.615134 10.960502 10.063538 21 22 23 24 25 21 C 0.000000 22 C 6.794283 0.000000 23 C 4.761449 8.800992 0.000000 24 C 7.896185 2.531850 9.738082 0.000000 25 C 2.087128 7.657124 5.202354 8.122392 0.000000 26 C 8.911987 3.017932 11.033314 1.399095 9.211162 27 C 8.141042 3.764922 9.692054 1.398718 8.031464 28 C 9.995241 4.397658 12.129704 2.417546 10.091962 29 C 9.312008 4.943822 10.918222 2.418290 9.023524 30 C 10.180791 5.202235 12.082008 2.792498 10.010121 31 C 11.436031 6.605465 13.346914 4.219195 11.123395 32 H 4.767363 4.221348 4.829376 5.677517 5.908334 33 H 3.238353 3.780911 6.088335 4.661805 3.880026 34 H 2.642349 4.406181 5.187505 5.937295 4.126707 35 H 6.316049 4.846368 5.701784 4.825973 6.494114 36 H 5.972490 5.788613 4.296802 6.344103 6.424777 37 H 6.863832 4.692773 5.909633 5.329509 7.510072 38 H 3.744430 5.590365 5.040451 5.599369 3.221506 39 H 4.668120 7.182933 3.363000 7.318878 4.213446 40 H 4.589903 8.502852 2.156405 9.959579 5.817654 41 H 5.635215 9.353975 2.137014 9.740760 5.274170 42 H 1.077115 6.822255 4.895846 8.238271 3.143541 43 H 7.510243 1.076282 9.768347 2.937915 8.440957 44 H 3.128000 8.504353 5.727422 8.732412 1.077059 45 H 9.000664 2.719386 11.276747 2.156606 9.518079 46 H 7.564576 4.027201 8.791932 2.139454 7.353029 47 H 10.826313 5.055558 13.115505 3.397028 10.980759 48 H 9.685668 5.882184 11.069398 3.398071 9.184785 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426697 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702803 5.015551 6.812522 6.246761 7.051525 34 H 6.926090 6.455782 8.163712 7.767781 8.539693 35 H 6.178052 4.575495 7.103525 5.757157 6.927184 36 H 7.653893 6.268772 8.694735 7.498250 8.630448 37 H 6.517036 5.458998 7.590413 6.699599 7.673550 38 H 6.893138 5.304454 7.759138 6.382794 7.540196 39 H 8.694826 6.926254 9.576351 7.996902 9.269825 40 H 11.122575 10.212851 12.353137 11.537442 12.547669 41 H 11.112821 9.388641 12.037284 10.458588 11.743554 42 H 9.189100 8.637163 10.351242 9.863220 10.662458 43 H 2.908362 4.307741 4.241352 5.305496 5.281464 44 H 9.823988 8.502027 10.603451 9.386402 10.405916 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369774 3.318822 0.000000 34 H 9.909672 2.561362 1.772647 0.000000 35 H 8.162632 3.051402 4.245837 4.686478 0.000000 36 H 9.899622 2.502526 4.719789 4.512960 1.770743 37 H 8.970880 2.478216 4.894754 4.821676 1.768294 38 H 8.713028 4.021778 2.544818 3.482209 3.454302 39 H 10.416310 4.278376 4.487959 4.651811 3.448706 40 H 13.900925 4.516140 6.118427 4.701625 6.456238 41 H 12.881512 5.765944 6.551648 6.204194 5.486989 42 H 11.963683 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154722 4.596209 5.166079 5.904501 44 H 11.431927 6.842608 4.767204 5.174684 7.102905 45 H 4.570295 6.834558 5.859094 6.894142 6.664361 46 H 4.584628 5.546042 4.577677 5.998645 3.685694 47 H 2.667699 8.937593 7.673723 8.976666 8.131015 48 H 2.667345 8.015176 6.766197 8.330212 5.952826 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061485 4.608902 2.381227 0.000000 40 H 4.977970 6.181905 5.966549 4.938703 0.000000 41 H 4.436525 6.201564 4.705966 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337559 4.233714 43 H 6.830317 5.665808 6.565446 8.234394 9.341071 44 H 7.102092 8.264598 3.738400 4.569273 6.585291 45 H 7.989427 6.769493 7.382007 9.192543 11.158751 46 H 5.410814 4.803345 4.449123 5.924494 9.460464 47 H 9.689988 8.521370 8.766906 10.624880 13.251706 48 H 7.718167 7.075850 6.508166 7.981062 11.877275 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392852 7.468749 0.000000 44 H 5.468490 4.156261 9.291863 0.000000 45 H 11.550436 9.158493 2.244466 10.208020 0.000000 46 H 8.378257 8.119901 4.776451 7.796225 4.282053 47 H 13.082080 11.137486 4.688965 11.499835 2.448323 48 H 10.402040 10.321918 6.323703 9.439632 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900697 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189322762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3791159489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2258 1723. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000709 -0.000003332 -0.000001926 2 9 0.000000402 -0.000003364 -0.000000763 3 9 0.000000085 -0.000000001 -0.000000556 4 8 -0.000000232 0.000001353 0.000000646 5 7 -0.000000460 -0.000001766 0.000003202 6 7 0.000000305 0.000000015 -0.000001426 7 7 -0.000001472 -0.000000804 0.000003492 8 7 -0.000001513 -0.000002772 0.000004461 9 7 -0.000000465 0.000004859 0.000000412 10 6 -0.000000027 -0.000000231 0.000000050 11 6 0.000000487 -0.000000740 -0.000001930 12 6 -0.000000090 -0.000001853 0.000001336 13 6 0.000000089 -0.000000212 -0.000000032 14 6 0.000000588 0.000001090 -0.000003012 15 6 0.000000464 -0.000000928 -0.000001781 16 6 0.000000296 -0.000001665 -0.000000675 17 6 -0.000000177 0.000001386 0.000000094 18 6 0.000000404 -0.000000603 -0.000001366 19 6 0.000000135 -0.000001717 -0.000000779 20 6 -0.000000053 0.000001510 0.000000012 21 6 -0.000000287 -0.000002552 0.000003789 22 6 0.000000488 -0.000002442 -0.000001711 23 6 0.000000158 -0.000000083 -0.000000246 24 6 0.000000105 0.000000493 -0.000001020 25 6 -0.000000385 0.000000439 0.000005864 26 6 0.000000180 -0.000000215 -0.000001012 27 6 -0.000000078 0.000002307 -0.000000429 28 6 0.000000122 0.000000899 -0.000000666 29 6 -0.000000255 0.000003493 -0.000000314 30 6 -0.000000200 0.000002742 -0.000000152 31 6 -0.000000016 0.000003895 -0.000000054 32 1 0.000000608 -0.000001822 -0.000002369 33 1 -0.000000244 -0.000001616 0.000001640 34 1 0.000000058 -0.000003130 0.000000810 35 1 0.000000415 0.000002199 -0.000002593 36 1 0.000000604 0.000001326 -0.000003189 37 1 0.000000926 0.000000712 -0.000004429 38 1 -0.000000512 0.000001447 0.000001892 39 1 -0.000000279 0.000002597 0.000000458 40 1 0.000000437 -0.000002920 -0.000001009 41 1 -0.000000230 0.000002751 0.000000245 42 1 -0.000000378 -0.000004250 0.000003063 43 1 0.000000590 -0.000003427 -0.000001681 44 1 -0.000001426 0.000000401 0.000006201 45 1 0.000000397 -0.000001617 -0.000001350 46 1 -0.000000078 0.000002890 -0.000000555 47 1 0.000000145 0.000000354 -0.000000722 48 1 -0.000000338 0.000004904 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000617 RMS 0.000000079 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= 5.55D-11 DEPred=-4.97D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.69309844D-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: 0.60910 0.39090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 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-0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.031048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599837 2 9 0 -3.557521 -0.954969 1.730056 3 9 0 -6.923280 -0.957159 -1.512507 4 8 0 -0.782783 0.322843 -1.210377 5 7 0 -2.190312 1.985949 0.815414 6 7 0 1.565143 -1.041407 0.233788 7 7 0 -1.982459 2.729215 -0.292467 8 7 0 -3.806092 3.454691 0.810840 9 7 0 8.666807 0.761341 -1.745552 10 6 0 -1.503948 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272751 12 6 0 -1.380801 0.813992 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774472 -2.470789 -0.935641 15 6 0 0.493390 -1.361060 0.887090 16 6 0 -3.929600 -0.772994 0.443070 17 6 0 -3.407211 -0.213506 -1.795957 18 6 0 2.658291 -0.932640 1.062048 19 6 0 -5.260553 -0.968902 0.133981 20 6 0 -4.733965 -0.399595 -2.159410 21 6 0 -3.286107 2.421690 1.449404 22 6 0 2.398953 -1.179841 2.382893 23 6 0 -5.637169 -0.774498 -1.182766 24 6 0 3.955673 -0.572924 0.480647 25 6 0 -2.976477 3.597025 -0.247306 26 6 0 5.120960 -0.529018 1.253721 27 6 0 4.036782 -0.265076 -0.881361 28 6 0 6.332988 -0.185524 0.687575 29 6 0 5.244116 0.079041 -1.459194 30 6 0 6.400927 0.121001 -0.675745 31 6 0 7.650915 0.474432 -1.265729 32 1 0 -1.516424 -1.984727 1.025777 33 1 0 -0.338448 1.115717 1.144996 34 1 0 -1.705063 0.377081 1.998844 35 1 0 -0.101382 -2.047752 -1.676951 36 1 0 -1.756110 -2.607117 -1.386238 37 1 0 -0.393851 -3.444479 -0.632690 38 1 0 -1.026629 1.259004 -1.300811 39 1 0 -2.679437 0.074242 -2.539686 40 1 0 -5.971771 -1.258460 0.891820 41 1 0 -5.066953 -0.258610 -3.176642 42 1 0 -3.653570 1.968075 2.354600 43 1 0 3.073659 -1.158544 3.221166 44 1 0 -3.098462 4.356342 -1.001371 45 1 0 5.086120 -0.769471 2.306682 46 1 0 3.136955 -0.299121 -1.476902 47 1 0 7.227879 -0.155270 1.291835 48 1 0 5.297891 0.315960 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518751 4.240062 6.279761 0.000000 5 N 4.941243 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858664 7 N 5.852334 4.488278 6.284073 2.841198 1.350203 8 N 7.008611 4.511303 5.880411 4.799395 2.183568 9 N 9.328522 12.824187 15.686248 9.474885 11.222087 10 C 3.786704 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543428 2.883901 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251643 9.921463 4.310585 5.664622 19 C 6.520854 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785899 3.399156 5.780879 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029224 5.791422 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066703 5.110276 6.665810 25 C 6.972063 4.996821 6.157806 4.057100 2.083985 26 C 4.692450 8.701974 12.365235 6.453807 7.744150 27 C 4.963109 8.060328 11.000013 4.866426 6.835411 28 C 6.063482 9.975018 13.459734 7.382063 8.796492 29 C 6.277299 9.418562 12.211555 6.036958 8.005052 30 C 6.748449 10.301276 13.393921 7.206405 8.916893 31 C 8.171240 11.689609 14.646417 8.435242 10.171804 32 H 2.788484 2.392172 6.060765 3.295982 4.032945 33 H 3.236944 3.872011 7.397240 2.524652 2.072518 34 H 3.184644 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910480 2.510323 5.181337 36 H 4.820733 3.960551 5.425675 3.092404 5.111953 37 H 3.909483 4.667873 7.042321 3.831149 5.900324 38 H 5.131470 4.526947 6.302911 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938874 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648131 2.990563 5.848292 4.863874 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586718 44 H 7.925305 5.990113 6.566871 4.655659 3.121571 45 H 4.421451 8.664839 12.603457 6.928699 7.922290 46 H 4.892316 7.451894 10.081797 3.977716 6.233460 47 H 6.760435 10.823881 14.448622 8.405972 9.670270 48 H 7.097882 9.900890 12.327880 6.218405 8.362592 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926612 13.013934 0.000000 10 C 3.206095 2.955353 4.401926 10.343957 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578129 2.420345 3.594050 10.431966 1.543457 13 C 4.636090 3.281086 4.147201 11.760160 1.526418 14 C 2.980687 5.377075 6.881295 10.012012 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505274 4.074045 4.245449 12.876868 2.557954 17 C 5.434113 3.598611 4.517761 12.113413 2.540567 18 C 1.375797 6.064689 7.816651 6.845032 4.389746 19 C 6.826810 4.960225 4.705505 14.159723 3.846174 20 C 6.768905 4.565710 4.953671 13.457331 3.829719 21 C 6.083206 2.197313 1.321075 12.483456 3.520755 22 C 2.309340 6.452522 7.902710 7.752305 4.739244 23 C 7.345145 5.140578 5.021289 14.397196 4.310287 24 C 2.448479 6.838364 8.750754 5.378756 5.505764 25 C 6.509440 1.320305 1.352107 12.076916 4.057656 26 C 3.734520 7.966513 9.785619 4.820134 6.773408 27 C 2.820505 6.748617 8.843692 4.820528 5.594322 28 C 4.865265 8.865824 10.773454 3.501910 7.877761 29 C 4.201956 7.785118 9.922416 3.501764 6.885894 30 C 5.056012 8.788108 10.840049 2.586259 7.930630 31 C 6.448484 9.941488 12.019031 1.159561 9.250398 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464432 2.150590 34 H 3.977660 3.295389 3.911184 11.033760 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451973 6.765730 10.959600 2.750762 37 H 3.219191 6.383879 7.831074 10.051015 3.485416 38 H 3.790008 2.022842 4.123777 9.716386 1.926985 39 H 5.191656 3.547485 4.891096 11.394736 2.708173 40 H 7.568698 5.763566 5.187535 15.010773 4.704404 41 H 7.498567 5.172975 5.592709 13.845739 4.699414 42 H 6.386688 3.221632 2.148601 13.040673 3.915747 43 H 3.348696 7.281799 8.626852 7.722535 5.747002 44 H 7.239511 2.096557 2.144254 12.324747 4.891244 45 H 4.094889 8.304287 9.957536 5.620081 7.044945 46 H 2.438861 6.064825 8.217711 5.637022 4.838489 47 H 5.828489 9.780623 11.619453 3.483735 8.844215 48 H 4.828515 7.984554 10.186983 3.483564 7.229483 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544063 6.993842 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157064 26 C 6.148080 6.641857 8.275827 6.581786 4.716049 27 C 5.193604 5.855066 7.017646 5.293041 4.109041 28 C 7.334703 7.787166 9.377772 7.640240 5.960083 29 C 6.551966 7.125577 8.283566 6.557373 5.490750 30 C 7.512259 8.002927 9.385563 7.633563 6.287921 31 C 8.883958 9.332428 10.683380 8.931430 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933419 5.329691 7.130499 5.814563 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011160 45 H 6.334656 6.773752 8.533710 6.910404 4.843386 46 H 4.539678 5.299323 6.185992 4.506481 3.701973 47 H 8.272094 8.666187 10.353235 8.623277 6.853546 48 H 7.011937 7.590008 8.540424 6.864700 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182259 6.836479 4.138223 4.804111 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715190 1.466500 9.231240 9.083488 25 C 4.525719 4.135697 7.347304 5.119577 4.766327 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091684 7.500145 2.474412 9.379058 8.864396 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407531 8.662820 3.750553 10.676351 10.014065 30 C 10.429323 9.877568 4.258804 11.740259 11.245360 31 C 11.772188 11.092184 5.685482 13.067074 12.447805 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940650 36 H 3.381484 2.936559 5.318356 4.156433 3.786631 37 H 4.560221 4.568667 4.300818 5.513715 5.517136 38 H 3.949352 2.842644 4.895410 4.994828 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353147 4.695435 7.065722 4.017384 5.210509 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393264 4.648677 8.085248 5.858489 5.160897 45 H 9.206317 9.448672 2.733147 10.574216 10.794297 46 H 7.338055 6.552498 2.660213 8.576812 7.901095 47 H 11.206754 11.074429 4.640932 12.568356 12.452169 48 H 9.750085 8.750525 4.615134 10.960484 10.063518 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761452 8.800993 0.000000 24 C 7.896175 2.531850 9.738079 0.000000 25 C 2.087129 7.657130 5.202362 8.122382 0.000000 26 C 8.912000 3.017933 11.033316 1.399095 9.211177 27 C 8.141000 3.764921 9.692042 1.398718 8.031416 28 C 9.995246 4.397659 12.129704 2.417546 10.091968 29 C 9.311963 4.943821 10.918209 2.418290 9.023471 30 C 10.180770 5.202235 12.082001 2.792497 10.010096 31 C 11.436006 6.605465 13.346906 4.219195 11.123365 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780918 6.088336 4.661795 3.880025 34 H 2.642349 4.406183 5.187507 5.937286 4.126708 35 H 6.316050 4.846367 5.701783 4.825975 6.494117 36 H 5.972492 5.788611 4.296802 6.344105 6.424783 37 H 6.863833 4.692768 5.909633 5.329512 7.510076 38 H 3.744432 5.590371 5.040451 5.599364 3.221510 39 H 4.668126 7.182935 3.363000 7.318874 4.213459 40 H 4.589901 8.502852 2.156405 9.959576 5.817656 41 H 5.635222 9.353975 2.137014 9.740756 5.274184 42 H 1.077115 6.822258 4.895848 8.238261 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440963 44 H 3.128000 8.504360 5.727430 8.732402 1.077059 45 H 9.000701 2.719389 11.276754 2.156605 9.518120 46 H 7.564510 4.027199 8.791914 2.139454 7.352952 47 H 10.826332 5.055559 13.115508 3.397028 10.980781 48 H 9.685603 5.882183 11.069380 3.398071 9.184708 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702815 5.015510 6.812526 6.246721 7.051506 34 H 6.926097 6.455751 8.163714 7.767750 8.539677 35 H 6.178045 4.575510 7.103519 5.757170 6.927187 36 H 7.653886 6.268784 8.694730 7.498262 8.630451 37 H 6.517023 5.459024 7.590405 6.699624 7.673559 38 H 6.893149 5.304421 7.759143 6.382761 7.540182 39 H 8.694829 6.926238 9.576351 7.996886 9.269816 40 H 11.122578 10.212840 12.353137 11.537430 12.547662 41 H 11.112822 9.388629 12.037283 10.458575 11.743546 42 H 9.189112 8.637124 10.351246 9.863178 10.662438 43 H 2.908365 4.307739 4.241353 5.305494 5.281464 44 H 9.824005 8.501977 10.603458 9.386347 10.405890 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369753 3.318824 0.000000 34 H 9.909655 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970890 2.478217 4.894754 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482209 3.454301 39 H 10.416300 4.278373 4.487960 4.651813 3.448701 40 H 13.900918 4.516141 6.118427 4.701626 6.456240 41 H 12.881503 5.765940 6.551649 6.204197 5.486985 42 H 11.963659 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596217 5.166081 5.904499 44 H 11.431895 6.842611 4.767203 5.174685 7.102909 45 H 4.570295 6.834555 5.859128 6.894165 6.664346 46 H 4.584628 5.546044 4.577613 5.998600 3.685723 47 H 2.667699 8.937591 7.673739 8.976676 8.131005 48 H 2.667345 8.015178 6.766142 8.330171 5.952847 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206980 6.988949 4.556933 5.337563 4.233711 43 H 6.830315 5.665803 6.565452 8.234396 9.341072 44 H 7.102098 8.264602 3.738404 4.569286 6.585292 45 H 7.989413 6.769464 7.382033 9.192552 11.158758 46 H 5.410837 4.803390 4.449066 5.924469 9.460447 47 H 9.689979 8.521353 8.766920 10.624883 13.251709 48 H 7.718186 7.075887 6.508116 7.981038 11.877258 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392853 7.468753 0.000000 44 H 5.468505 4.156261 9.291870 0.000000 45 H 11.550442 9.158527 2.244473 10.208063 0.000000 46 H 8.378238 8.119841 4.776447 7.796146 4.282053 47 H 13.082082 11.137504 4.688968 11.499859 2.448324 48 H 10.402021 10.321859 6.323701 9.439549 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191706847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793543611 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003152 -0.000001898 2 9 0.000000415 -0.000003346 -0.000000774 3 9 0.000000090 -0.000000001 -0.000000536 4 8 -0.000000196 0.000001380 0.000000631 5 7 -0.000000583 -0.000001812 0.000002986 6 7 0.000000552 0.000000268 -0.000001454 7 7 -0.000000507 -0.000000004 0.000004150 8 7 -0.000000597 -0.000001919 0.000005354 9 7 -0.000000353 0.000004835 0.000000356 10 6 -0.000000070 -0.000000268 0.000000036 11 6 0.000000334 -0.000000643 -0.000001981 12 6 -0.000000190 -0.000001790 0.000001324 13 6 0.000000030 -0.000000241 -0.000000130 14 6 0.000000591 0.000001010 -0.000003118 15 6 0.000000426 -0.000001167 -0.000001660 16 6 0.000000240 -0.000001721 -0.000000655 17 6 -0.000000118 0.000001394 0.000000192 18 6 0.000000260 -0.000000661 -0.000001257 19 6 0.000000255 -0.000001714 -0.000000694 20 6 -0.000000097 0.000001503 0.000000026 21 6 -0.000000758 -0.000002935 0.000003405 22 6 0.000000546 -0.000002531 -0.000001778 23 6 0.000000135 -0.000000063 -0.000000370 24 6 0.000000157 0.000000495 -0.000000919 25 6 -0.000001602 -0.000000897 0.000004957 26 6 0.000000222 -0.000000184 -0.000001054 27 6 -0.000000068 0.000002321 -0.000000553 28 6 0.000000069 0.000000930 -0.000000708 29 6 -0.000000120 0.000003455 -0.000000244 30 6 -0.000000042 0.000002759 -0.000000262 31 6 -0.000000408 0.000003878 0.000000126 32 1 0.000000628 -0.000001820 -0.000002343 33 1 -0.000000214 -0.000001636 0.000001650 34 1 0.000000041 -0.000003173 0.000000796 35 1 0.000000422 0.000002207 -0.000002583 36 1 0.000000609 0.000001338 -0.000003177 37 1 0.000000921 0.000000714 -0.000004409 38 1 -0.000000502 0.000001439 0.000001891 39 1 -0.000000282 0.000002601 0.000000467 40 1 0.000000419 -0.000002928 -0.000001013 41 1 -0.000000239 0.000002759 0.000000236 42 1 -0.000000392 -0.000004217 0.000003080 43 1 0.000000547 -0.000003422 -0.000001739 44 1 -0.000001352 0.000000441 0.000006214 45 1 0.000000399 -0.000001593 -0.000001362 46 1 -0.000000071 0.000002865 -0.000000554 47 1 0.000000119 0.000000375 -0.000000722 48 1 -0.000000349 0.000004870 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 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= -2.55D-11 DEPred=-3.03D-11 R= 8.40D-01 Trust test= 8.40D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.24298730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02673 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.094228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564545 2.599832 2 9 0 -3.557520 -0.954982 1.730052 3 9 0 -6.923281 -0.957159 -1.512508 4 8 0 -0.782786 0.322853 -1.210375 5 7 0 -2.190316 1.985947 0.815424 6 7 0 1.565145 -1.041405 0.233783 7 7 0 -1.982463 2.729219 -0.292453 8 7 0 -3.806098 3.454688 0.810858 9 7 0 8.666818 0.761319 -1.745551 10 6 0 -1.503950 -0.181635 -0.113382 11 6 0 -0.863042 -1.543062 0.272744 12 6 0 -1.380805 0.813990 1.059573 13 6 0 -2.968591 -0.394115 -0.487056 14 6 0 -0.774470 -2.470780 -0.935653 15 6 0 0.493391 -1.361057 0.887083 16 6 0 -3.929600 -0.773000 0.443068 17 6 0 -3.407214 -0.213496 -1.795956 18 6 0 2.658291 -0.932636 1.062044 19 6 0 -5.260553 -0.968909 0.133978 20 6 0 -4.733968 -0.399585 -2.159410 21 6 0 -3.286114 2.421683 1.449415 22 6 0 2.398952 -1.179835 2.382889 23 6 0 -5.637170 -0.774497 -1.182767 24 6 0 3.955675 -0.572923 0.480644 25 6 0 -2.976486 3.597024 -0.247291 26 6 0 5.120954 -0.528980 1.253728 27 6 0 4.036794 -0.265115 -0.881372 28 6 0 6.332984 -0.185492 0.687583 29 6 0 5.244130 0.078995 -1.459205 30 6 0 6.400934 0.120990 -0.675745 31 6 0 7.650924 0.474415 -1.265729 32 1 0 -1.516421 -1.984729 1.025768 33 1 0 -0.338452 1.115715 1.145003 34 1 0 -1.705067 0.377074 1.998846 35 1 0 -0.101380 -2.047739 -1.676960 36 1 0 -1.756107 -2.607108 -1.386250 37 1 0 -0.393846 -3.444471 -0.632706 38 1 0 -1.026632 1.259014 -1.300804 39 1 0 -2.679441 0.074258 -2.539684 40 1 0 -5.971770 -1.258473 0.891815 41 1 0 -5.066957 -0.258594 -3.176641 42 1 0 -3.653575 1.968063 2.354610 43 1 0 3.073656 -1.158539 3.221162 44 1 0 -3.098471 4.356344 -1.001352 45 1 0 5.086106 -0.769399 2.306697 46 1 0 3.136974 -0.299188 -1.476921 47 1 0 7.227869 -0.155210 1.291851 48 1 0 5.297913 0.315882 -2.511898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433261 0.000000 3 F 8.723980 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941232 3.369697 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666603 3.075641 4.858668 7 N 5.852322 4.488281 6.284076 2.841197 1.350203 8 N 7.008600 4.511308 5.880413 4.799394 2.183568 9 N 9.328523 12.824193 15.686257 9.474897 11.222106 10 C 3.786699 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543418 2.883902 6.361731 2.398230 1.445130 13 C 4.970077 2.361563 4.124093 2.411427 2.822563 14 C 3.954069 4.141134 6.358592 2.807121 4.993326 15 C 1.743286 4.157568 7.805652 2.977165 4.290671 16 C 5.210118 1.351995 3.580547 3.719840 3.282613 17 C 6.196993 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251643 9.921464 4.310586 5.664622 19 C 6.520850 2.334088 2.340026 4.850395 4.315310 20 C 7.351495 4.101269 2.349992 4.127278 4.583728 21 C 5.785889 3.399160 5.780878 4.212626 1.338873 22 C 1.710329 5.996358 10.105827 5.029221 5.791416 23 C 7.462249 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066706 5.110280 6.665816 25 C 6.972052 4.996823 6.157804 4.057098 2.083985 26 C 4.692450 8.701970 12.365234 6.453803 7.744136 27 C 4.963110 8.060338 11.000023 4.866446 6.835444 28 C 6.063482 9.975015 13.459734 7.382062 8.796485 29 C 6.277299 9.418573 12.211567 6.036977 8.005086 30 C 6.748449 10.301280 13.393927 7.206414 8.916907 31 C 8.171240 11.689615 14.646425 8.435253 10.171821 32 H 2.788484 2.392170 6.060766 3.295981 4.032946 33 H 3.236932 3.872011 7.397240 2.524652 2.072517 34 H 3.184634 2.297434 6.429584 3.339557 2.055341 35 H 4.386747 4.974611 6.910481 2.510323 5.181337 36 H 4.820736 3.960549 5.425676 3.092404 5.111953 37 H 3.909490 4.667870 7.042322 3.831149 5.900324 38 H 5.131463 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329413 3.892371 40 H 6.938870 2.573587 2.603255 5.817676 4.983120 41 H 8.298853 5.180636 2.589067 4.749569 5.408291 42 H 5.648122 2.990568 5.848291 4.863874 2.123803 43 H 2.442526 6.799804 11.062864 6.058480 6.586712 44 H 7.925293 5.990116 6.566869 4.655657 3.121571 45 H 4.421450 8.664827 12.603451 6.928687 7.922257 46 H 4.892318 7.451911 10.081811 3.977750 6.233515 47 H 6.760434 10.823875 14.448620 8.405966 9.670251 48 H 7.097883 9.900906 12.327895 6.218433 8.362642 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028379 2.251498 0.000000 9 N 7.589555 10.926633 13.013957 0.000000 10 C 3.206099 2.955353 4.401926 10.343967 0.000000 11 C 2.479772 4.452520 5.824830 10.010091 1.553492 12 C 3.578133 2.420345 3.594050 10.431980 1.543457 13 C 4.636092 3.281088 4.147202 11.760169 1.526418 14 C 2.980686 5.377076 6.881296 10.012008 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074049 4.245453 12.876876 2.557954 17 C 5.434116 3.598612 4.517760 12.113424 2.540567 18 C 1.375797 6.064688 7.816651 6.845032 4.389747 19 C 6.826812 4.960229 4.705509 14.159731 3.846174 20 C 6.768908 4.565712 4.953671 13.457341 3.829719 21 C 6.083210 2.197313 1.321075 12.483477 3.520754 22 C 2.309340 6.452515 7.902704 7.752305 4.739242 23 C 7.345147 5.140580 5.021292 14.397205 4.310287 24 C 2.448479 6.838369 8.750760 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076942 4.057654 26 C 3.734521 7.966497 9.785602 4.820134 6.773404 27 C 2.820505 6.748653 8.843728 4.820528 5.594338 28 C 4.865266 8.865815 10.773444 3.501910 7.877760 29 C 4.201956 7.785155 9.922455 3.501764 6.885910 30 C 5.056012 8.788123 10.840066 2.586259 7.930638 31 C 6.448485 9.941506 12.019051 1.159561 9.250407 32 H 3.318607 4.916931 5.905596 10.905015 2.132831 33 H 3.017808 2.715225 4.196071 9.464448 2.150590 34 H 3.977664 3.295388 3.911184 11.033773 2.194109 35 H 2.727811 5.317392 7.084552 9.207432 2.809683 36 H 4.013309 5.451974 6.765731 10.959597 2.750762 37 H 3.219189 6.383880 7.831075 10.051006 3.485416 38 H 3.790012 2.022841 4.123776 9.716402 1.926985 39 H 5.191660 3.547484 4.891093 11.394748 2.708173 40 H 7.568699 5.763571 5.187541 15.010779 4.704404 41 H 7.498570 5.172975 5.592707 13.845751 4.699414 42 H 6.386693 3.221632 2.148601 13.040692 3.915748 43 H 3.348695 7.281792 8.626844 7.722535 5.747000 44 H 7.239514 2.096557 2.144254 12.324774 4.891242 45 H 4.094891 8.304251 9.957497 5.620081 7.044934 46 H 2.438860 6.064886 8.217770 5.637022 4.838515 47 H 5.828490 9.780601 11.619429 3.483735 8.844210 48 H 4.828515 7.984611 10.187042 3.483564 7.229505 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839033 4.483951 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400569 5.861017 4.259170 2.213808 19 C 4.437004 4.368970 2.443186 4.850224 5.816255 20 C 4.712428 4.803990 2.431738 4.633039 6.126241 21 C 4.793228 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473596 6.137137 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919800 5.544069 6.993845 5.289804 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157062 26 C 6.148082 6.641847 8.275824 6.581793 4.716049 27 C 5.193604 5.855093 7.017660 5.293029 4.109042 28 C 7.334704 7.787161 9.377772 7.640245 5.960084 29 C 6.551967 7.125603 8.283580 6.557363 5.490750 30 C 7.512260 8.002939 9.385571 7.633560 6.287922 31 C 8.883960 9.332442 10.683388 8.931427 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161134 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897218 2.125150 3.560765 4.885666 40 H 5.153963 5.039861 3.415769 5.641033 6.465976 41 H 5.587576 5.716963 3.413997 5.323649 6.974722 42 H 4.944618 2.859107 3.758212 6.230442 5.516703 43 H 4.933419 5.329686 7.130496 5.814565 3.485212 44 H 6.436106 4.443655 4.779983 7.212137 7.011158 45 H 6.334658 6.773727 8.533701 6.910418 4.843387 46 H 4.539678 5.299367 6.186014 4.506459 3.701974 47 H 8.272095 8.666174 10.353231 8.623286 6.853546 48 H 7.011938 7.590046 8.540444 6.864683 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743565 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081299 2.420960 0.000000 21 C 3.410691 4.182256 6.836480 4.138224 4.804108 22 C 6.631666 7.218595 1.368574 7.985618 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715194 1.466500 9.231242 9.083491 25 C 4.525719 4.135692 7.347305 5.119577 4.766322 26 C 9.090064 9.062547 2.502876 10.450984 10.430040 27 C 8.091695 7.500158 2.474413 9.379068 8.864408 28 C 10.282295 10.051876 3.768529 11.633156 11.429288 29 C 9.407543 8.662835 3.750554 10.676362 10.014078 30 C 10.429329 9.877576 4.258804 11.740264 11.245368 31 C 11.772195 11.092194 5.685482 13.067081 12.447815 32 H 2.762474 3.830730 4.305397 3.980666 4.796941 33 H 4.117804 4.453464 3.630853 5.440121 5.704020 34 H 2.948163 4.200786 4.651003 4.234487 5.202743 35 H 4.557933 3.782478 4.044920 5.573189 4.940652 36 H 3.381483 2.936561 5.318356 4.156432 3.786632 37 H 4.560220 4.568669 4.300818 5.513714 5.517137 38 H 3.949354 2.842645 4.895410 4.994830 4.151204 39 H 3.343285 1.079623 6.517489 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353150 4.695433 7.065723 4.017386 5.210507 43 H 7.544008 8.250228 2.210283 8.889640 9.512390 44 H 5.393264 4.648673 8.085248 5.858489 5.160893 45 H 9.206308 9.448665 2.733147 10.574208 10.794292 46 H 7.338073 6.552520 2.660213 8.576828 7.901113 47 H 11.206749 11.074427 4.640931 12.568352 12.452167 48 H 9.750102 8.750545 4.615134 10.960500 10.063537 21 22 23 24 25 21 C 0.000000 22 C 6.794282 0.000000 23 C 4.761451 8.800992 0.000000 24 C 7.896181 2.531850 9.738082 0.000000 25 C 2.087128 7.657124 5.202360 8.122388 0.000000 26 C 8.911986 3.017932 11.033314 1.399095 9.211162 27 C 8.141034 3.764922 9.692053 1.398718 8.031455 28 C 9.995239 4.397658 12.129704 2.417546 10.091959 29 C 9.311999 4.943822 10.918221 2.418290 9.023513 30 C 10.180785 5.202235 12.082008 2.792498 10.010114 31 C 11.436024 6.605465 13.346914 4.219195 11.123387 32 H 4.767364 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780911 6.088336 4.661801 3.880025 34 H 2.642350 4.406180 5.187505 5.937291 4.126707 35 H 6.316050 4.846369 5.701784 4.825975 6.494115 36 H 5.972492 5.788612 4.296803 6.344104 6.424780 37 H 6.863833 4.692772 5.909634 5.329509 7.510074 38 H 3.744431 5.590367 5.040452 5.599369 3.221507 39 H 4.668122 7.182934 3.363000 7.318879 4.213452 40 H 4.589904 8.502850 2.156405 9.959578 5.817657 41 H 5.635218 9.353975 2.137014 9.740761 5.274178 42 H 1.077115 6.822254 4.895847 8.238267 3.143541 43 H 7.510243 1.076282 9.768346 2.937915 8.440957 44 H 3.128000 8.504353 5.727428 8.732409 1.077059 45 H 9.000667 2.719387 11.276748 2.156606 9.518082 46 H 7.564564 4.027201 8.791930 2.139454 7.353015 47 H 10.826312 5.055558 13.115505 3.397028 10.980759 48 H 9.685655 5.882184 11.069397 3.398071 9.184771 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426697 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702803 5.015542 6.812520 6.246752 7.051519 34 H 6.926088 6.455775 8.163710 7.767773 8.539688 35 H 6.178053 4.575499 7.103525 5.757160 6.927186 36 H 7.653893 6.268775 8.694735 7.498253 8.630450 37 H 6.517035 5.459002 7.590412 6.699603 7.673552 38 H 6.893140 5.304449 7.759139 6.382789 7.540194 39 H 8.694828 6.926253 9.576353 7.996902 9.269825 40 H 11.122574 10.212849 12.353136 11.537440 12.547667 41 H 11.112822 9.388641 12.037285 10.458589 11.743555 42 H 9.189099 8.637155 10.351239 9.863211 10.662452 43 H 2.908362 4.307740 4.241352 5.305495 5.281464 44 H 9.823988 8.502017 10.603449 9.386391 10.405909 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369768 3.318823 0.000000 34 H 9.909667 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245836 4.686478 0.000000 36 H 9.899624 2.502526 4.719789 4.512962 1.770743 37 H 8.970881 2.478216 4.894754 4.821677 1.768294 38 H 8.713025 4.021778 2.544818 3.482209 3.454301 39 H 10.416311 4.278375 4.487960 4.651812 3.448704 40 H 13.900924 4.516140 6.118427 4.701626 6.456239 41 H 12.881513 5.765942 6.551648 6.204196 5.486988 42 H 11.963676 4.685917 3.630385 2.540571 6.708078 43 H 6.614387 5.154722 4.596210 5.166077 5.904501 44 H 11.431919 6.842610 4.767203 5.174685 7.102907 45 H 4.570295 6.834558 5.859097 6.894143 6.664360 46 H 4.584628 5.546042 4.577665 5.998636 3.685699 47 H 2.667699 8.937592 7.673723 8.976665 8.131014 48 H 2.667345 8.015176 6.766186 8.330203 5.952830 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061483 4.608900 2.381228 0.000000 40 H 4.977972 6.181908 5.966549 4.938703 0.000000 41 H 4.436523 6.201562 4.705967 2.493339 4.286114 42 H 6.206981 6.988950 4.556932 5.337560 4.233713 43 H 6.830316 5.665806 6.565448 8.234395 9.341069 44 H 7.102095 8.264600 3.738401 4.569279 6.585294 45 H 7.989426 6.769489 7.382011 9.192546 11.158750 46 H 5.410819 4.803352 4.449115 5.924492 9.460462 47 H 9.689988 8.521367 8.766908 10.624882 13.251705 48 H 7.718170 7.075856 6.508158 7.981061 11.877273 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392852 7.468748 0.000000 44 H 5.468499 4.156261 9.291863 0.000000 45 H 11.550438 9.158495 2.244467 10.208024 0.000000 46 H 8.378256 8.119890 4.776450 7.796212 4.282053 47 H 13.082082 11.137485 4.688965 11.499835 2.448323 48 H 10.402040 10.321906 6.323703 9.439616 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900695 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189138336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790975108 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2152 1059. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3003 808. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000634 -0.000003355 -0.000002146 2 9 0.000000405 -0.000003346 -0.000000830 3 9 0.000000127 0.000000004 -0.000000533 4 8 -0.000000264 0.000001378 0.000000623 5 7 -0.000000444 -0.000001655 0.000002973 6 7 -0.000000010 -0.000000022 -0.000001330 7 7 -0.000001359 -0.000000522 0.000003631 8 7 -0.000001428 -0.000002534 0.000004581 9 7 -0.000000460 0.000004846 0.000000402 10 6 0.000000093 -0.000000298 0.000000053 11 6 0.000000588 -0.000000651 -0.000001728 12 6 -0.000000130 -0.000001843 0.000001358 13 6 0.000000109 -0.000000190 -0.000000094 14 6 0.000000621 0.000001070 -0.000003029 15 6 0.000000429 -0.000000912 -0.000001826 16 6 0.000000238 -0.000001727 -0.000000499 17 6 -0.000000152 0.000001400 0.000000080 18 6 0.000000444 -0.000000638 -0.000001467 19 6 0.000000204 -0.000001710 -0.000000731 20 6 -0.000000111 0.000001495 0.000000012 21 6 -0.000000369 -0.000002791 0.000003950 22 6 0.000000495 -0.000002432 -0.000001524 23 6 0.000000088 -0.000000067 -0.000000371 24 6 0.000000168 0.000000512 -0.000001086 25 6 -0.000000427 0.000000029 0.000005616 26 6 0.000000268 -0.000000205 -0.000001007 27 6 0.000000006 0.000002352 -0.000000558 28 6 0.000000134 0.000000905 -0.000000706 29 6 -0.000000240 0.000003475 -0.000000224 30 6 -0.000000210 0.000002740 -0.000000217 31 6 -0.000000128 0.000003898 0.000000014 32 1 0.000000642 -0.000001810 -0.000002407 33 1 -0.000000297 -0.000001626 0.000001640 34 1 0.000000048 -0.000003143 0.000000789 35 1 0.000000409 0.000002187 -0.000002598 36 1 0.000000592 0.000001324 -0.000003202 37 1 0.000000910 0.000000728 -0.000004440 38 1 -0.000000515 0.000001423 0.000001901 39 1 -0.000000265 0.000002603 0.000000464 40 1 0.000000428 -0.000002920 -0.000001013 41 1 -0.000000227 0.000002753 0.000000246 42 1 -0.000000402 -0.000004224 0.000003102 43 1 0.000000657 -0.000003404 -0.000001616 44 1 -0.000001414 0.000000399 0.000006219 45 1 0.000000396 -0.000001629 -0.000001314 46 1 -0.000000077 0.000002889 -0.000000541 47 1 0.000000135 0.000000350 -0.000000721 48 1 -0.000000342 0.000004898 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000064 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= -3.41D-11 DEPred=-9.09D-12 R= 3.75D+00 Trust test= 3.75D+00 RLast= 6.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.02275178D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -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 0.000321 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.012496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564560 2.599843 2 9 0 -3.557522 -0.954954 1.730061 3 9 0 -6.923279 -0.957160 -1.512505 4 8 0 -0.782780 0.322831 -1.210380 5 7 0 -2.190305 1.985951 0.815402 6 7 0 1.565140 -1.041410 0.233794 7 7 0 -1.982451 2.729210 -0.292483 8 7 0 -3.806081 3.454699 0.810822 9 7 0 8.666794 0.761368 -1.745553 10 6 0 -1.503947 -0.181643 -0.113382 11 6 0 -0.863046 -1.543069 0.272759 12 6 0 -1.380797 0.813994 1.059563 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774476 -2.470799 -0.935628 15 6 0 0.493389 -1.361064 0.887097 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407208 -0.213518 -1.795958 18 6 0 2.658289 -0.932645 1.062052 19 6 0 -5.260554 -0.968895 0.133985 20 6 0 -4.733962 -0.399606 -2.159410 21 6 0 -3.286099 2.421699 1.449390 22 6 0 2.398954 -1.179848 2.382897 23 6 0 -5.637168 -0.774499 -1.182764 24 6 0 3.955669 -0.572924 0.480650 25 6 0 -2.976464 3.597026 -0.247324 26 6 0 5.120966 -0.529060 1.253712 27 6 0 4.036767 -0.265029 -0.881348 28 6 0 6.332991 -0.185559 0.687565 29 6 0 5.244099 0.079095 -1.459182 30 6 0 6.400919 0.121014 -0.675744 31 6 0 7.650905 0.474452 -1.265729 32 1 0 -1.516427 -1.984725 1.025787 33 1 0 -0.338443 1.115717 1.144988 34 1 0 -1.705060 0.377089 1.998841 35 1 0 -0.101385 -2.047768 -1.676940 36 1 0 -1.756114 -2.607129 -1.386224 37 1 0 -0.393856 -3.444488 -0.632672 38 1 0 -1.026624 1.258991 -1.300820 39 1 0 -2.679433 0.074222 -2.539689 40 1 0 -5.971773 -1.258444 0.891825 41 1 0 -5.066949 -0.258629 -3.176644 42 1 0 -3.653563 1.968088 2.354589 43 1 0 3.073661 -1.158550 3.221169 44 1 0 -3.098447 4.356340 -1.001393 45 1 0 5.086134 -0.769554 2.306665 46 1 0 3.136933 -0.299043 -1.476880 47 1 0 7.227890 -0.155339 1.291817 48 1 0 5.297865 0.316051 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941253 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075633 4.858657 7 N 5.852344 4.488274 6.284072 2.841198 1.350203 8 N 7.008622 4.511299 5.880414 4.799396 2.183568 9 N 9.328522 12.824179 15.686238 9.474871 11.222063 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809208 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141138 6.358590 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719839 3.282609 17 C 6.196999 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520858 2.334089 2.340026 4.850395 4.315307 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785909 3.399152 5.780882 4.212628 1.338873 22 C 1.710329 5.996364 10.105829 5.029226 5.791427 23 C 7.462255 3.583579 1.340215 4.976944 4.847021 24 C 3.971426 7.625944 11.066699 5.110270 6.665801 25 C 6.972073 4.996819 6.157811 4.057102 2.083985 26 C 4.692451 8.701979 12.365236 6.453811 7.744164 27 C 4.963108 8.060315 11.000001 4.866403 6.835371 28 C 6.063483 9.975020 13.459732 7.382063 8.796498 29 C 6.277298 9.418549 12.211542 6.036934 8.005011 30 C 6.748448 10.301270 13.393913 7.206393 8.916874 31 C 8.171240 11.689602 14.646408 8.435229 10.171782 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236956 3.872010 7.397240 2.524651 2.072518 34 H 3.184653 2.297434 6.429587 3.339557 2.055341 35 H 4.386741 4.974613 6.910478 2.510322 5.181336 36 H 4.820730 3.960553 5.425674 3.092405 5.111953 37 H 3.909476 4.667876 7.042321 3.831149 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938878 2.573587 2.603256 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749568 5.408295 42 H 5.648141 2.990558 5.848294 4.863874 2.123803 43 H 2.442527 6.799812 11.062867 6.058486 6.586724 44 H 7.925314 5.990111 6.566876 4.655661 3.121571 45 H 4.421452 8.664851 12.603463 6.928713 7.922326 46 H 4.892313 7.451874 10.081779 3.977676 6.233396 47 H 6.760436 10.823888 14.448624 8.405978 9.670289 48 H 7.097881 9.900871 12.327861 6.218372 8.362532 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926584 13.013904 0.000000 10 C 3.206091 2.955353 4.401926 10.343946 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578123 2.420345 3.594050 10.431948 1.543457 13 C 4.636086 3.281085 4.147202 11.760149 1.526418 14 C 2.980689 5.377075 6.881296 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074043 4.245448 12.876859 2.557954 17 C 5.434109 3.598613 4.517766 12.113400 2.540567 18 C 1.375797 6.064686 7.816648 6.845031 4.389744 19 C 6.826809 4.960223 4.705505 14.159714 3.846174 20 C 6.768902 4.565712 4.953676 13.457318 3.829718 21 C 6.083200 2.197313 1.321075 12.483430 3.520755 22 C 2.309341 6.452527 7.902715 7.752305 4.739246 23 C 7.345142 5.140577 5.021292 14.397185 4.310287 24 C 2.448479 6.838355 8.750744 5.378755 5.505759 25 C 6.509434 1.320305 1.352107 12.076883 4.057658 26 C 3.734519 7.966528 9.785635 4.820134 6.773412 27 C 2.820505 6.748571 8.843646 4.820528 5.594303 28 C 4.865264 8.865831 10.773461 3.501909 7.877762 29 C 4.201956 7.785070 9.922367 3.501764 6.885875 30 C 5.056011 8.788087 10.840027 2.586259 7.930621 31 C 6.448484 9.941463 12.019004 1.159561 9.250387 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017797 2.715225 4.196071 9.464411 2.150590 34 H 3.977654 3.295389 3.911184 11.033744 2.194109 35 H 2.727814 5.317391 7.084551 9.207438 2.809682 36 H 4.013311 5.451973 6.765732 10.959604 2.750763 37 H 3.219195 6.383879 7.831075 10.051025 3.485415 38 H 3.790003 2.022842 4.123777 9.716366 1.926985 39 H 5.191651 3.547489 4.891102 11.394722 2.708173 40 H 7.568696 5.763564 5.187533 15.010764 4.704403 41 H 7.498563 5.172978 5.592716 13.845726 4.699414 42 H 6.386682 3.221632 2.148601 13.040649 3.915747 43 H 3.348696 7.281806 8.626858 7.722535 5.747005 44 H 7.239505 2.096557 2.144253 12.324711 4.891246 45 H 4.094887 8.304325 9.957577 5.620081 7.044958 46 H 2.438862 6.064751 8.217640 5.637022 4.838458 47 H 5.828488 9.780644 11.619476 3.483735 8.844221 48 H 4.828515 7.984483 10.186911 3.483564 7.229457 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392205 3.573061 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803991 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376802 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919798 5.544056 6.993838 5.289806 3.574039 25 C 5.581899 3.464011 3.998347 6.491611 6.157064 26 C 6.148079 6.641868 8.275830 6.581778 4.716048 27 C 5.193603 5.855034 7.017630 5.293055 4.109041 28 C 7.334701 7.787170 9.377772 7.640234 5.960083 29 C 6.551965 7.125545 8.283549 6.557386 5.490749 30 C 7.512257 8.002913 9.385555 7.633566 6.287920 31 C 8.883957 9.332412 10.683369 8.931434 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443956 4.169195 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039860 3.415769 5.641035 6.465977 41 H 5.587573 5.716965 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436109 4.443656 4.779988 7.212142 7.011161 45 H 6.334654 6.773779 8.533720 6.910387 4.843384 46 H 4.539677 5.299272 6.185967 4.506507 3.701973 47 H 8.272092 8.666201 10.353239 8.623267 6.853545 48 H 7.011937 7.589963 8.540400 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182263 6.836476 4.138223 4.804115 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715185 1.466500 9.231237 9.083483 25 C 4.525719 4.135704 7.347301 5.119579 4.766334 26 C 9.090071 9.062549 2.502876 10.450990 10.430042 27 C 8.091670 7.500128 2.474412 9.379046 8.864381 28 C 10.282298 10.051873 3.768529 11.633158 11.429285 29 C 9.407517 8.662802 3.750553 10.676338 10.014049 30 C 10.429316 9.877558 4.258803 11.740252 11.245350 31 C 11.772180 11.092173 5.685481 13.067066 12.447794 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200788 4.650999 4.234489 5.202746 35 H 4.557933 3.782473 4.044920 5.573189 4.940646 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895408 4.994827 4.151202 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695438 7.065719 4.017384 5.210512 43 H 7.544014 8.250231 2.210283 8.889646 9.512392 44 H 5.393264 4.648684 8.085244 5.858490 5.160905 45 H 9.206327 9.448680 2.733147 10.574225 10.794303 46 H 7.338034 6.552474 2.660212 8.576793 7.901073 47 H 11.206759 11.074432 4.640932 12.568360 12.452170 48 H 9.750065 8.750500 4.615133 10.960465 10.063496 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761454 8.800994 0.000000 24 C 7.896166 2.531850 9.738075 0.000000 25 C 2.087129 7.657135 5.202367 8.122371 0.000000 26 C 8.912015 3.017935 11.033317 1.399095 9.211192 27 C 8.140959 3.764920 9.692029 1.398718 8.031368 28 C 9.995253 4.397660 12.129703 2.417545 10.091974 29 C 9.311921 4.943820 10.918195 2.418290 9.023419 30 C 10.180750 5.202235 12.081993 2.792497 10.010071 31 C 11.435983 6.605465 13.346896 4.219194 11.123335 32 H 4.767364 4.221349 4.829374 5.677517 5.908338 33 H 3.238353 3.780923 6.088336 4.661787 3.880024 34 H 2.642350 4.406187 5.187508 5.937279 4.126708 35 H 6.316049 4.846365 5.701781 4.825976 6.494118 36 H 5.972493 5.788609 4.296802 6.344106 6.424787 37 H 6.863834 4.692764 5.909633 5.329515 7.510078 38 H 3.744432 5.590375 5.040450 5.599357 3.221511 39 H 4.668131 7.182935 3.363000 7.318868 4.213468 40 H 4.589900 8.502855 2.156405 9.959574 5.817656 41 H 5.635227 9.353976 2.137014 9.740751 5.274193 42 H 1.077115 6.822263 4.895849 8.238253 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440969 44 H 3.128000 8.504365 5.727434 8.732391 1.077059 45 H 9.000739 2.719391 11.276761 2.156605 9.518160 46 H 7.564446 4.027196 8.791895 2.139454 7.352876 47 H 10.826353 5.055561 13.115510 3.397028 10.980803 48 H 9.685541 5.882181 11.069361 3.398071 9.184631 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702829 5.015472 6.812532 6.246684 7.051489 34 H 6.926106 6.455724 8.163717 7.767723 8.539664 35 H 6.178037 4.575525 7.103514 5.757183 6.927190 36 H 7.653879 6.268796 8.694725 7.498273 8.630454 37 H 6.517010 5.459049 7.590397 6.699648 7.673567 38 H 6.893157 5.304387 7.759146 6.382726 7.540166 39 H 8.694829 6.926220 9.576348 7.996866 9.269804 40 H 11.122581 10.212829 12.353138 11.537418 12.547656 41 H 11.112822 9.388614 12.037280 10.458558 11.743536 42 H 9.189126 8.637087 10.351253 9.863140 10.662420 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824020 8.501926 10.603464 9.386292 10.405863 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369734 3.318825 0.000000 34 H 9.909640 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970899 2.478217 4.894754 4.821677 1.768294 38 H 8.712992 4.021778 2.544818 3.482210 3.454300 39 H 10.416287 4.278371 4.487961 4.651815 3.448696 40 H 13.900910 4.516141 6.118426 4.701627 6.456240 41 H 12.881491 5.765938 6.551649 6.204199 5.486981 42 H 11.963638 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596223 5.166086 5.904498 44 H 11.431863 6.842613 4.767202 5.174685 7.102910 45 H 4.570295 6.834552 5.859162 6.894190 6.664330 46 H 4.584628 5.546046 4.577552 5.998557 3.685752 47 H 2.667699 8.937590 7.673756 8.976689 8.130995 48 H 2.667345 8.015180 6.766090 8.330133 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792654 0.000000 39 H 3.061477 4.608893 2.381229 0.000000 40 H 4.977975 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493339 4.286114 42 H 6.206980 6.988949 4.556933 5.337566 4.233709 43 H 6.830313 5.665799 6.565457 8.234397 9.341075 44 H 7.102102 8.264604 3.738406 4.569296 6.585292 45 H 7.989398 6.769436 7.382056 9.192559 11.158767 46 H 5.410859 4.803435 4.449009 5.924441 9.460430 47 H 9.689970 8.521336 8.766932 10.624885 13.251714 48 H 7.718204 7.075924 6.508066 7.981011 11.877241 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392853 7.468759 0.000000 44 H 5.468515 4.156261 9.291875 0.000000 45 H 11.550447 9.158564 2.244479 10.208105 0.000000 46 H 8.378217 8.119783 4.776444 7.796066 4.282053 47 H 13.082082 11.137524 4.688972 11.499882 2.448325 48 H 10.401999 10.321803 6.323699 9.439465 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195154256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796991024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000618 -0.000003134 -0.000002001 2 9 0.000000396 -0.000003325 -0.000000856 3 9 0.000000107 0.000000001 -0.000000513 4 8 -0.000000199 0.000001409 0.000000649 5 7 -0.000000661 -0.000001755 0.000002884 6 7 0.000000474 0.000000300 -0.000001408 7 7 -0.000000151 0.000000352 0.000004421 8 7 -0.000000349 -0.000001633 0.000005802 9 7 -0.000000392 0.000004797 0.000000363 10 6 -0.000000045 -0.000000317 -0.000000005 11 6 0.000000365 -0.000000549 -0.000001891 12 6 -0.000000218 -0.000001805 0.000001324 13 6 -0.000000053 -0.000000242 -0.000000208 14 6 0.000000598 0.000000950 -0.000003176 15 6 0.000000474 -0.000001208 -0.000001612 16 6 0.000000218 -0.000001769 -0.000000550 17 6 -0.000000075 0.000001400 0.000000252 18 6 0.000000249 -0.000000666 -0.000001302 19 6 0.000000373 -0.000001704 -0.000000617 20 6 -0.000000121 0.000001497 0.000000028 21 6 -0.000000908 -0.000003135 0.000003327 22 6 0.000000573 -0.000002551 -0.000001695 23 6 0.000000070 -0.000000056 -0.000000479 24 6 0.000000232 0.000000499 -0.000000885 25 6 -0.000001931 -0.000001457 0.000004499 26 6 0.000000215 -0.000000189 -0.000001036 27 6 -0.000000059 0.000002342 -0.000000655 28 6 0.000000018 0.000000897 -0.000000580 29 6 -0.000000176 0.000003438 -0.000000236 30 6 -0.000000094 0.000002747 -0.000000361 31 6 -0.000000299 0.000003960 0.000000098 32 1 0.000000653 -0.000001806 -0.000002375 33 1 -0.000000224 -0.000001634 0.000001660 34 1 0.000000033 -0.000003184 0.000000760 35 1 0.000000412 0.000002199 -0.000002570 36 1 0.000000617 0.000001338 -0.000003174 37 1 0.000000911 0.000000720 -0.000004411 38 1 -0.000000499 0.000001418 0.000001903 39 1 -0.000000288 0.000002595 0.000000477 40 1 0.000000394 -0.000002931 -0.000001015 41 1 -0.000000247 0.000002762 0.000000225 42 1 -0.000000378 -0.000004158 0.000003050 43 1 0.000000560 -0.000003407 -0.000001734 44 1 -0.000001341 0.000000481 0.000006206 45 1 0.000000409 -0.000001595 -0.000001384 46 1 -0.000000067 0.000002862 -0.000000541 47 1 0.000000147 0.000000376 -0.000000713 48 1 -0.000000340 0.000004870 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000077 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= 3.00D-11 DEPred=-3.01D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.68578225D-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= 1.48915795D-03 Quartic linear search produced a step of -0.78005. Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 0.00000 1.56026 A2 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-0.00199 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13958 D102 0.00744 -0.00000 -0.00001 -0.00000 -0.00001 0.00743 D103 0.00231 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 0.00000 -0.00001 -0.00000 -0.00001 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00001 3.13455 D112 -0.00414 -0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-8.342178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564570 2.599826 2 9 0 -3.557515 -0.954973 1.730057 3 9 0 -6.923287 -0.957155 -1.512494 4 8 0 -0.782788 0.322847 -1.210383 5 7 0 -2.190308 1.985949 0.815417 6 7 0 1.565142 -1.041405 0.233782 7 7 0 -1.982457 2.729217 -0.292463 8 7 0 -3.806088 3.454691 0.810851 9 7 0 8.666813 0.761342 -1.745540 10 6 0 -1.503950 -0.181638 -0.113387 11 6 0 -0.863044 -1.543065 0.272740 12 6 0 -1.380798 0.813990 1.059566 13 6 0 -2.968592 -0.394115 -0.487055 14 6 0 -0.774473 -2.470783 -0.935656 15 6 0 0.493389 -1.361063 0.887080 16 6 0 -3.929600 -0.772995 0.443073 17 6 0 -3.407218 -0.213500 -1.795954 18 6 0 2.658290 -0.932644 1.062043 19 6 0 -5.260554 -0.968902 0.133988 20 6 0 -4.733974 -0.399588 -2.159403 21 6 0 -3.286102 2.421689 1.449410 22 6 0 2.398952 -1.179857 2.382885 23 6 0 -5.637174 -0.774494 -1.182757 24 6 0 3.955673 -0.572925 0.480645 25 6 0 -2.976476 3.597026 -0.247298 26 6 0 5.120951 -0.528977 1.253732 27 6 0 4.036793 -0.265116 -0.881370 28 6 0 6.332980 -0.185483 0.687589 29 6 0 5.244129 0.079001 -1.459200 30 6 0 6.400931 0.121001 -0.675739 31 6 0 7.650921 0.474432 -1.265720 32 1 0 -1.516424 -1.984731 1.025764 33 1 0 -0.338444 1.115713 1.144991 34 1 0 -1.705058 0.377077 1.998841 35 1 0 -0.101381 -2.047744 -1.676963 36 1 0 -1.756110 -2.607108 -1.386255 37 1 0 -0.393853 -3.444475 -0.632710 38 1 0 -1.026633 1.259008 -1.300813 39 1 0 -2.679447 0.074249 -2.539685 40 1 0 -5.971769 -1.258461 0.891828 41 1 0 -5.066966 -0.258601 -3.176634 42 1 0 -3.653562 1.968071 2.354607 43 1 0 3.073657 -1.158571 3.221158 44 1 0 -3.098462 4.356345 -1.001361 45 1 0 5.086102 -0.769395 2.306701 46 1 0 3.136974 -0.299191 -1.476920 47 1 0 7.227864 -0.155198 1.291859 48 1 0 5.297912 0.315890 -2.511893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433260 0.000000 3 F 8.723977 4.673602 0.000000 4 O 4.518756 4.240062 6.279761 0.000000 5 N 4.941247 3.369695 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666602 3.075641 4.858659 7 N 5.852339 4.488279 6.284075 2.841197 1.350203 8 N 7.008615 4.511305 5.880412 4.799393 2.183568 9 N 9.328523 12.824185 15.686260 9.474895 11.222087 10 C 3.786706 2.865914 5.650499 1.406406 2.456053 11 C 2.829637 3.119263 6.344832 2.384895 3.809208 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141139 6.358594 2.807118 4.993326 15 C 1.743285 4.157565 7.805651 2.977169 4.290671 16 C 5.210117 1.351995 3.580547 3.719840 3.282613 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251638 9.921464 4.310591 5.664619 19 C 6.520848 2.334088 2.340026 4.850395 4.315309 20 C 7.351496 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399158 5.780880 4.212626 1.338873 22 C 1.710329 5.996354 10.105825 5.029231 5.791423 23 C 7.462247 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625942 11.066707 5.110283 6.665807 25 C 6.972067 4.996823 6.157808 4.057099 2.083985 26 C 4.692449 8.701961 12.365233 6.453805 7.744125 27 C 4.963110 8.060334 11.000027 4.866448 6.835434 28 C 6.063482 9.975007 13.459735 7.382063 8.796471 29 C 6.277300 9.418567 12.211571 6.036978 8.005072 30 C 6.748449 10.301273 13.393930 7.206414 8.916892 31 C 8.171240 11.689607 14.646428 8.435252 10.171804 32 H 2.788482 2.392171 6.060761 3.295981 4.032947 33 H 3.236951 3.872011 7.397240 2.524652 2.072518 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386742 4.974616 6.910487 2.510321 5.181337 36 H 4.820731 3.960557 5.425679 3.092397 5.111952 37 H 3.909480 4.667874 7.042321 3.831148 5.900324 38 H 5.131476 4.526947 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892373 40 H 6.938867 2.573587 2.603255 5.817675 4.983120 41 H 8.298853 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990564 5.848291 4.863873 2.123803 43 H 2.442526 6.799800 11.062862 6.058492 6.586723 44 H 7.925310 5.990115 6.566873 4.655657 3.121571 45 H 4.421450 8.664818 12.603449 6.928690 7.922246 46 H 4.892318 7.451909 10.081817 3.977752 6.233507 47 H 6.760434 10.823865 14.448619 8.405967 9.670236 48 H 7.097884 9.900901 12.327901 6.218432 8.362627 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589555 10.926616 13.013936 0.000000 10 C 3.206096 2.955353 4.401925 10.343962 0.000000 11 C 2.479772 4.452520 5.824829 10.010092 1.553492 12 C 3.578124 2.420345 3.594050 10.431965 1.543457 13 C 4.636091 3.281087 4.147200 11.760167 1.526418 14 C 2.980689 5.377074 6.881295 10.012014 2.539380 15 C 1.295235 4.924584 6.456222 8.845346 2.526132 16 C 5.505273 4.074047 4.245450 12.876872 2.557954 17 C 5.434117 3.598612 4.517760 12.113427 2.540567 18 C 1.375797 6.064688 7.816648 6.845032 4.389747 19 C 6.826810 4.960227 4.705506 14.159729 3.846174 20 C 6.768909 4.565712 4.953671 13.457345 3.829719 21 C 6.083201 2.197313 1.321075 12.483455 3.520754 22 C 2.309340 6.452526 7.902711 7.752306 4.739246 23 C 7.345147 5.140580 5.021290 14.397207 4.310287 24 C 2.448480 6.838364 8.750751 5.378756 5.505766 25 C 6.509437 1.320305 1.352107 12.076921 4.057655 26 C 3.734522 7.966489 9.785590 4.820135 6.773401 27 C 2.820505 6.748645 8.843718 4.820528 5.594336 28 C 4.865267 8.865804 10.773428 3.501910 7.877756 29 C 4.201957 7.785144 9.922441 3.501764 6.885906 30 C 5.056013 8.788111 10.840049 2.586259 7.930635 31 C 6.448486 9.941491 12.019032 1.159561 9.250403 32 H 3.318607 4.916931 5.905596 10.905016 2.132831 33 H 3.017797 2.715225 4.196072 9.464429 2.150590 34 H 3.977654 3.295389 3.911184 11.033756 2.194109 35 H 2.727813 5.317390 7.084551 9.207437 2.809684 36 H 4.013311 5.451970 6.765729 10.959602 2.750761 37 H 3.219195 6.383878 7.831073 10.051018 3.485415 38 H 3.790011 2.022841 4.123775 9.716397 1.926985 39 H 5.191661 3.547486 4.891094 11.394753 2.708173 40 H 7.568696 5.763569 5.187537 15.010776 4.704404 41 H 7.498571 5.172977 5.592708 13.845758 4.699414 42 H 6.386683 3.221632 2.148601 13.040670 3.915747 43 H 3.348696 7.281807 8.626857 7.722535 5.747005 44 H 7.239509 2.096557 2.144254 12.324754 4.891243 45 H 4.094892 8.304244 9.957485 5.620081 7.044932 46 H 2.438860 6.064880 8.217763 5.637021 4.838514 47 H 5.828491 9.780590 11.619413 3.483735 8.844206 48 H 4.828515 7.984598 10.187027 3.483564 7.229502 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839037 4.483949 17 C 3.538370 3.649125 1.392204 3.573064 4.871377 18 C 3.659973 4.400564 5.861017 4.259170 2.213808 19 C 4.437004 4.368970 2.443186 4.850227 5.816253 20 C 4.712426 4.803991 2.431738 4.633039 6.126241 21 C 4.793228 2.523263 3.432122 5.994423 5.376800 22 C 3.901954 4.473601 6.137139 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155998 6.497084 24 C 4.919800 5.544060 6.993845 5.289807 3.574039 25 C 5.581897 3.464011 3.998344 6.491607 6.157063 26 C 6.148082 6.641837 8.275822 6.581797 4.716050 27 C 5.193605 5.855083 7.017660 5.293033 4.109042 28 C 7.334705 7.787149 9.377770 7.640249 5.960084 29 C 6.551967 7.125591 8.283580 6.557367 5.490750 30 C 7.512261 8.002926 9.385569 7.633565 6.287922 31 C 8.883960 9.332427 10.683387 8.931433 7.696353 32 H 1.090422 2.802210 2.632009 2.152651 2.108920 33 H 2.846951 1.088502 3.443957 4.169193 2.625431 34 H 2.715761 1.085484 2.893257 4.193754 3.015015 35 H 2.153178 4.161132 3.517282 1.086992 2.720220 36 H 2.163798 4.222181 2.678808 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756097 3.736592 39 H 3.718167 3.897219 2.125150 3.560762 4.885667 40 H 5.153963 5.039861 3.415769 5.641038 6.465974 41 H 5.587575 5.716964 3.413997 5.323648 6.974722 42 H 4.944617 2.859107 3.758211 6.230443 5.516700 43 H 4.933419 5.329695 7.130499 5.814560 3.485212 44 H 6.436107 4.443655 4.779985 7.212137 7.011160 45 H 6.334659 6.773717 8.533698 6.910422 4.843387 46 H 4.539679 5.299358 6.186015 4.506462 3.701974 47 H 8.272096 8.666161 10.353228 8.623291 6.853547 48 H 7.011939 7.590033 8.540444 6.864687 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743568 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081301 2.420960 0.000000 21 C 3.410690 4.182258 6.836475 4.138224 4.804110 22 C 6.631664 7.218598 1.368574 7.985616 8.492340 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887900 7.715197 1.466500 9.231240 9.083494 25 C 4.525720 4.135697 7.347303 5.119579 4.766327 26 C 9.090059 9.062548 2.502876 10.450980 10.430042 27 C 8.091694 7.500162 2.474413 9.379068 8.864412 28 C 10.282291 10.051877 3.768530 11.633153 11.429291 29 C 9.407541 8.662838 3.750554 10.676362 10.014083 30 C 10.429326 9.877579 4.258804 11.740263 11.245372 31 C 11.772192 11.092197 5.685482 13.067079 12.447819 32 H 2.762472 3.830726 4.305396 3.980663 4.796936 33 H 4.117804 4.453465 3.630849 5.440121 5.704020 34 H 2.948163 4.200787 4.650996 4.234488 5.202744 35 H 4.557938 3.782482 4.044920 5.573196 4.940657 36 H 3.381489 2.936557 5.318357 4.156439 3.786631 37 H 4.560222 4.568666 4.300821 5.513716 5.517135 38 H 3.949353 2.842645 4.895415 4.994829 4.151204 39 H 3.343285 1.079623 6.517493 3.859897 2.142479 40 H 2.146512 3.859150 8.637884 1.078885 3.402913 41 H 3.828901 2.159415 8.837437 3.391493 1.079592 42 H 3.353148 4.695434 7.065716 4.017385 5.210508 43 H 7.544006 8.250232 2.210283 8.889638 9.512392 44 H 5.393265 4.648677 8.085248 5.858491 5.160898 45 H 9.206302 9.448666 2.733148 10.574203 10.794292 46 H 7.338074 6.552525 2.660213 8.576830 7.901119 47 H 11.206744 11.074428 4.640932 12.568347 12.452169 48 H 9.750101 8.750550 4.615134 10.960501 10.063543 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761452 8.800991 0.000000 24 C 7.896171 2.531850 9.738082 0.000000 25 C 2.087129 7.657134 5.202364 8.122381 0.000000 26 C 8.911972 3.017932 11.033313 1.399095 9.211151 27 C 8.141023 3.764922 9.692056 1.398718 8.031446 28 C 9.995222 4.397657 12.129704 2.417546 10.091945 29 C 9.311984 4.943822 10.918224 2.418290 9.023500 30 C 10.180768 5.202235 12.082009 2.792498 10.010098 31 C 11.436005 6.605465 13.346916 4.219195 11.123368 32 H 4.767365 4.221347 4.829371 5.677517 5.908338 33 H 3.238353 3.780920 6.088336 4.661791 3.880025 34 H 2.642350 4.406181 5.187506 5.937280 4.126708 35 H 6.316050 4.846365 5.701790 4.825976 6.494116 36 H 5.972493 5.788610 4.296806 6.344106 6.424780 37 H 6.863833 4.692767 5.909633 5.329516 7.510075 38 H 3.744430 5.590378 5.040451 5.599370 3.221508 39 H 4.668125 7.182940 3.363000 7.318883 4.213458 40 H 4.589903 8.502846 2.156405 9.959575 5.817658 41 H 5.635221 9.353977 2.137014 9.740765 5.274185 42 H 1.077115 6.822256 4.895847 8.238255 3.143541 43 H 7.510252 1.076282 9.768345 2.937915 8.440971 44 H 3.128000 8.504364 5.727432 8.732403 1.077059 45 H 9.000654 2.719386 11.276745 2.156606 9.518072 46 H 7.564556 4.027201 8.791935 2.139454 7.353009 47 H 10.826294 5.055557 13.115504 3.397028 10.980744 48 H 9.685640 5.882184 11.069402 3.398071 9.184756 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708986 2.447013 2.446722 1.426698 32 H 6.798966 6.118207 8.060075 7.492604 8.367421 33 H 5.702790 5.015529 6.812505 6.246735 7.051502 34 H 6.926075 6.455763 8.163695 7.767760 8.539672 35 H 6.178055 4.575501 7.103529 5.757164 6.927190 36 H 7.653896 6.268777 8.694739 7.498256 8.630454 37 H 6.517043 5.459010 7.590422 6.699613 7.673563 38 H 6.893140 5.304448 7.759137 6.382786 7.540192 39 H 8.694832 6.926259 9.576357 7.996908 9.269830 40 H 11.122569 10.212849 12.353131 11.537439 12.547664 41 H 11.112825 9.388648 12.037289 10.458596 11.743561 42 H 9.189083 8.637143 10.351221 9.863195 10.662434 43 H 2.908361 4.307741 4.241351 5.305496 5.281464 44 H 9.823979 8.502009 10.603436 9.386379 10.405894 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369750 3.318827 0.000000 34 H 9.909650 2.561367 1.772647 0.000000 35 H 8.162639 3.051401 4.245832 4.686478 0.000000 36 H 9.899629 2.502527 4.719787 4.512964 1.770743 37 H 8.970893 2.478216 4.894753 4.821678 1.768294 38 H 8.713021 4.021778 2.544818 3.482209 3.454300 39 H 10.416316 4.278371 4.487960 4.651813 3.448706 40 H 13.900921 4.516138 6.118427 4.701626 6.456246 41 H 12.881520 5.765937 6.551649 6.204197 5.486992 42 H 11.963656 4.685918 3.630385 2.540571 6.708079 43 H 6.614387 5.154721 4.596224 5.166081 5.904497 44 H 11.431901 6.842611 4.767203 5.174685 7.102907 45 H 4.570295 6.834559 5.859087 6.894130 6.664362 46 H 4.584628 5.546043 4.577653 5.998627 3.685701 47 H 2.667700 8.937593 7.673708 8.976649 8.131018 48 H 2.667345 8.015177 6.766169 8.330190 5.952834 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935262 4.792653 0.000000 39 H 3.061475 4.608896 2.381229 0.000000 40 H 4.977980 6.181910 5.966548 4.938703 0.000000 41 H 4.436519 6.201559 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556932 5.337561 4.233712 43 H 6.830313 5.665800 6.565462 8.234402 9.341064 44 H 7.102093 8.264600 3.738401 4.569285 6.585295 45 H 7.989429 6.769497 7.382013 9.192549 11.158743 46 H 5.410820 4.803358 4.449115 5.924499 9.460463 47 H 9.689992 8.521378 8.766907 10.624886 13.251698 48 H 7.718174 7.075866 6.508154 7.981067 11.877273 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392855 7.468754 0.000000 44 H 5.468505 4.156261 9.291879 0.000000 45 H 11.550440 9.158480 2.244465 10.208015 0.000000 46 H 8.378264 8.119881 4.776451 7.796207 4.282053 47 H 13.082085 11.137466 4.688964 11.499821 2.448323 48 H 10.402049 10.321891 6.323703 9.439603 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900693 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4189000231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790837057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-15144.chk" B after Tr= 0.000000 -0.000003 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1353. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003194 -0.000001922 2 9 0.000000405 -0.000003346 -0.000000817 3 9 0.000000096 0.000000004 -0.000000543 4 8 -0.000000203 0.000001378 0.000000663 5 7 -0.000000616 -0.000001744 0.000002958 6 7 0.000000325 0.000000149 -0.000001336 7 7 -0.000000640 -0.000000018 0.000004063 8 7 -0.000000709 -0.000001991 0.000005347 9 7 -0.000000420 0.000004827 0.000000393 10 6 -0.000000039 -0.000000288 0.000000010 11 6 0.000000437 -0.000000628 -0.000001858 12 6 -0.000000111 -0.000001879 0.000001323 13 6 0.000000014 -0.000000223 -0.000000094 14 6 0.000000601 0.000001015 -0.000003102 15 6 0.000000527 -0.000001146 -0.000001808 16 6 0.000000279 -0.000001709 -0.000000611 17 6 -0.000000132 0.000001391 0.000000155 18 6 0.000000376 -0.000000656 -0.000001411 19 6 0.000000235 -0.000001713 -0.000000714 20 6 -0.000000077 0.000001514 0.000000008 21 6 -0.000000755 -0.000002918 0.000003496 22 6 0.000000532 -0.000002457 -0.000001721 23 6 0.000000103 -0.000000077 -0.000000338 24 6 0.000000162 0.000000531 -0.000000945 25 6 -0.000001373 -0.000000856 0.000004984 26 6 0.000000157 -0.000000285 -0.000001074 27 6 -0.000000082 0.000002406 -0.000000469 28 6 0.000000066 0.000000911 -0.000000597 29 6 -0.000000241 0.000003446 -0.000000287 30 6 -0.000000145 0.000002737 -0.000000250 31 6 -0.000000152 0.000003938 0.000000007 32 1 0.000000633 -0.000001780 -0.000002378 33 1 -0.000000232 -0.000001626 0.000001652 34 1 0.000000039 -0.000003166 0.000000789 35 1 0.000000409 0.000002191 -0.000002576 36 1 0.000000603 0.000001326 -0.000003184 37 1 0.000000919 0.000000719 -0.000004424 38 1 -0.000000501 0.000001447 0.000001893 39 1 -0.000000275 0.000002603 0.000000464 40 1 0.000000421 -0.000002925 -0.000001011 41 1 -0.000000240 0.000002759 0.000000234 42 1 -0.000000388 -0.000004209 0.000003055 43 1 0.000000579 -0.000003406 -0.000001683 44 1 -0.000001371 0.000000444 0.000006226 45 1 0.000000408 -0.000001614 -0.000001363 46 1 -0.000000062 0.000002863 -0.000000551 47 1 0.000000156 0.000000367 -0.000000717 48 1 -0.000000328 0.000004887 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000034 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= -4.55D-13 DEPred=-8.34D-12 R= 5.45D-02 Trust test= 5.45D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.97210149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915796D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -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 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.391527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564553 2.599840 2 9 0 -3.557521 -0.954963 1.730058 3 9 0 -6.923280 -0.957159 -1.512506 4 8 0 -0.782781 0.322837 -1.210378 5 7 0 -2.190308 1.985949 0.815409 6 7 0 1.565141 -1.041408 0.233791 7 7 0 -1.982452 2.729213 -0.292473 8 7 0 -3.806082 3.454698 0.810835 9 7 0 8.666801 0.761353 -1.745552 10 6 0 -1.503948 -0.181642 -0.113382 11 6 0 -0.863045 -1.543068 0.272754 12 6 0 -1.380799 0.813991 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774475 -2.470795 -0.935636 15 6 0 0.493389 -1.361062 0.887092 16 6 0 -3.929601 -0.772992 0.443071 17 6 0 -3.407210 -0.213511 -1.795958 18 6 0 2.658289 -0.932642 1.062049 19 6 0 -5.260554 -0.968899 0.133982 20 6 0 -4.733964 -0.399599 -2.159410 21 6 0 -3.286102 2.421694 1.449399 22 6 0 2.398953 -1.179844 2.382894 23 6 0 -5.637169 -0.774498 -1.182765 24 6 0 3.955670 -0.572923 0.480648 25 6 0 -2.976471 3.597023 -0.247315 26 6 0 5.120961 -0.529034 1.253717 27 6 0 4.036775 -0.265055 -0.881355 28 6 0 6.332989 -0.185537 0.687571 29 6 0 5.244108 0.079064 -1.459189 30 6 0 6.400923 0.121007 -0.675744 31 6 0 7.650910 0.474441 -1.265729 32 1 0 -1.516426 -1.984727 1.025781 33 1 0 -0.338445 1.115715 1.144993 34 1 0 -1.705062 0.377083 1.998842 35 1 0 -0.101384 -2.047760 -1.676947 36 1 0 -1.756113 -2.607124 -1.386232 37 1 0 -0.393853 -3.444484 -0.632682 38 1 0 -1.026625 1.258998 -1.300814 39 1 0 -2.679435 0.074233 -2.539687 40 1 0 -5.971772 -1.258453 0.891822 41 1 0 -5.066952 -0.258617 -3.176643 42 1 0 -3.653565 1.968081 2.354596 43 1 0 3.073659 -1.158546 3.221167 44 1 0 -3.098453 4.356340 -1.001381 45 1 0 5.086125 -0.769505 2.306675 46 1 0 3.136945 -0.299088 -1.476893 47 1 0 7.227883 -0.155298 1.291827 48 1 0 5.297880 0.315999 -2.511873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518751 4.240061 6.279761 0.000000 5 N 4.941243 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666600 3.075635 4.858659 7 N 5.852334 4.488277 6.284075 2.841198 1.350203 8 N 7.008612 4.511304 5.880418 4.799396 2.183568 9 N 9.328523 12.824183 15.686244 9.474878 11.222075 10 C 3.786705 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543429 2.883900 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921462 4.310583 5.664618 19 C 6.520855 2.334089 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399155 5.780882 4.212627 1.338873 22 C 1.710329 5.996362 10.105828 5.029224 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110272 6.665804 25 C 6.972063 4.996819 6.157807 4.057100 2.083985 26 C 4.692450 8.701976 12.365235 6.453807 7.744153 27 C 4.963108 8.060322 11.000008 4.866415 6.835392 28 C 6.063483 9.975018 13.459733 7.382062 8.796492 29 C 6.277298 9.418555 12.211549 6.036947 8.005032 30 C 6.748449 10.301272 13.393917 7.206399 8.916883 31 C 8.171240 11.689606 14.646413 8.435236 10.171793 32 H 2.788484 2.392173 6.060765 3.295981 4.032945 33 H 3.236945 3.872010 7.397240 2.524651 2.072518 34 H 3.184644 2.297433 6.429586 3.339557 2.055341 35 H 4.386744 4.974613 6.910479 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092405 5.111954 37 H 3.909482 4.667874 7.042322 3.831149 5.900324 38 H 5.131470 4.526946 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329413 3.892374 40 H 6.938875 2.573587 2.603256 5.817675 4.983117 41 H 8.298855 5.180636 2.589067 4.749569 5.408294 42 H 5.648132 2.990562 5.848294 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058483 6.586719 44 H 7.925305 5.990112 6.566873 4.655659 3.121571 45 H 4.421452 8.664843 12.603459 6.928704 7.922302 46 H 4.892315 7.451885 10.081789 3.977697 6.233431 47 H 6.760436 10.823884 14.448622 8.405973 9.670275 48 H 7.097882 9.900881 12.327871 6.218390 8.362565 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589554 10.926597 13.013917 0.000000 10 C 3.206093 2.955354 4.401928 10.343952 0.000000 11 C 2.479771 4.452520 5.824831 10.010089 1.553492 12 C 3.578125 2.420345 3.594050 10.431957 1.543457 13 C 4.636088 3.281087 4.147205 11.760155 1.526418 14 C 2.980689 5.377076 6.881298 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245452 12.876864 2.557954 17 C 5.434111 3.598614 4.517767 12.113408 2.540567 18 C 1.375797 6.064684 7.816646 6.845032 4.389745 19 C 6.826809 4.960226 4.705510 14.159719 3.846174 20 C 6.768904 4.565713 4.953678 13.457325 3.829718 21 C 6.083202 2.197313 1.321075 12.483443 3.520755 22 C 2.309340 6.452521 7.902709 7.752306 4.739244 23 C 7.345144 5.140580 5.021296 14.397192 4.310287 24 C 2.448479 6.838357 8.750746 5.378756 5.505761 25 C 6.509435 1.320305 1.352107 12.076900 4.057656 26 C 3.734520 7.966515 9.785621 4.820135 6.773408 27 C 2.820505 6.748594 8.843669 4.820529 5.594314 28 C 4.865265 8.865823 10.773452 3.501910 7.877760 29 C 4.201956 7.785094 9.922391 3.501764 6.885885 30 C 5.056011 8.788095 10.840035 2.586259 7.930626 31 C 6.448484 9.941474 12.019015 1.159561 9.250393 32 H 3.318607 4.916931 5.905597 10.905015 2.132831 33 H 3.017799 2.715225 4.196071 9.464422 2.150590 34 H 3.977657 3.295389 3.911184 11.033753 2.194109 35 H 2.727814 5.317392 7.084553 9.207437 2.809683 36 H 4.013311 5.451975 6.765734 10.959602 2.750763 37 H 3.219194 6.383880 7.831076 10.051020 3.485416 38 H 3.790004 2.022842 4.123778 9.716376 1.926985 39 H 5.191653 3.547489 4.891102 11.394730 2.708173 40 H 7.568697 5.763567 5.187539 15.010769 4.704403 41 H 7.498565 5.172978 5.592717 13.845734 4.699414 42 H 6.386684 3.221632 2.148601 13.040661 3.915748 43 H 3.348696 7.281799 8.626851 7.722535 5.747003 44 H 7.239506 2.096557 2.144253 12.324729 4.891244 45 H 4.094888 8.304299 9.957548 5.620081 7.044950 46 H 2.438862 6.064791 8.217678 5.637022 4.838475 47 H 5.828488 9.780628 11.619458 3.483735 8.844217 48 H 4.828515 7.984521 10.186949 3.483565 7.229471 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649126 1.392205 3.573063 4.871376 18 C 3.659973 4.400565 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993839 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641860 8.275827 6.581783 4.716048 27 C 5.193603 5.855051 7.017639 5.293048 4.109041 28 C 7.334702 7.787166 9.377772 7.640238 5.960083 29 C 6.551965 7.125562 8.283558 6.557379 5.490749 30 C 7.512258 8.002920 9.385559 7.633565 6.287921 31 C 8.883958 9.332420 10.683375 8.931433 7.696351 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974720 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933419 5.329692 7.130499 5.814562 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011159 45 H 6.334655 6.773761 8.533713 6.910397 4.843385 46 H 4.539677 5.299300 6.185981 4.506493 3.701973 47 H 8.272093 8.666191 10.353236 8.623273 6.853545 48 H 7.011937 7.589988 8.540413 6.864709 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182261 6.836476 4.138225 4.804113 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083485 25 C 4.525718 4.135698 7.347300 5.119577 4.766328 26 C 9.090068 9.062548 2.502876 10.450988 10.430041 27 C 8.091677 7.500137 2.474412 9.379052 8.864389 28 C 10.282296 10.051873 3.768529 11.633157 11.429286 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429319 9.877563 4.258804 11.740255 11.245355 31 C 11.772184 11.092179 5.685482 13.067070 12.447800 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630849 5.440120 5.704020 34 H 2.948164 4.200788 4.650999 4.234489 5.202745 35 H 4.557933 3.782475 4.044921 5.573189 4.940648 36 H 3.381485 2.936559 5.318357 4.156434 3.786630 37 H 4.560222 4.568666 4.300819 5.513716 5.517135 38 H 3.949352 2.842645 4.895407 4.994829 4.151204 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695437 7.065719 4.017386 5.210511 43 H 7.544011 8.250229 2.210283 8.889644 9.512391 44 H 5.393264 4.648679 8.085243 5.858489 5.160900 45 H 9.206320 9.448675 2.733147 10.574219 10.794299 46 H 7.338046 6.552487 2.660212 8.576803 7.901085 47 H 11.206755 11.074430 4.640931 12.568357 12.452169 48 H 9.750076 8.750514 4.615134 10.960476 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761454 8.800993 0.000000 24 C 7.896169 2.531850 9.738077 0.000000 25 C 2.087128 7.657130 5.202363 8.122374 0.000000 26 C 8.912004 3.017934 11.033316 1.399095 9.211181 27 C 8.140980 3.764920 9.692036 1.398718 8.031393 28 C 9.995246 4.397659 12.129703 2.417545 10.091967 29 C 9.311943 4.943821 10.918203 2.418290 9.023446 30 C 10.180759 5.202235 12.081997 2.792497 10.010083 31 C 11.435994 6.605465 13.346901 4.219195 11.123350 32 H 4.767364 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780917 6.088336 4.661789 3.880025 34 H 2.642350 4.406184 5.187507 5.937282 4.126707 35 H 6.316050 4.846367 5.701783 4.825977 6.494116 36 H 5.972494 5.788610 4.296803 6.344106 6.424784 37 H 6.863834 4.692767 5.909634 5.329514 7.510076 38 H 3.744432 5.590371 5.040451 5.599358 3.221509 39 H 4.668129 7.182934 3.363000 7.318871 4.213461 40 H 4.589902 8.502853 2.156405 9.959574 5.817655 41 H 5.635225 9.353975 2.137014 9.740754 5.274186 42 H 1.077115 6.822258 4.895850 8.238255 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440964 44 H 3.128000 8.504359 5.727431 8.732394 1.077059 45 H 9.000714 2.719390 11.276757 2.156605 9.518134 46 H 7.564481 4.027197 8.791905 2.139454 7.352917 47 H 10.826338 5.055560 13.115509 3.397028 10.980788 48 H 9.685575 5.882182 11.069372 3.398071 9.184673 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702818 5.015492 6.812527 6.246704 7.051497 34 H 6.926099 6.455739 8.163714 7.767738 8.539671 35 H 6.178043 4.575518 7.103518 5.757177 6.927190 36 H 7.653884 6.268790 8.694728 7.498268 8.630453 37 H 6.517019 5.459036 7.590402 6.699635 7.673563 38 H 6.893150 5.304404 7.759141 6.382744 7.540173 39 H 8.694828 6.926230 9.576349 7.996877 9.269810 40 H 11.122578 10.212835 12.353137 11.537424 12.547659 41 H 11.112821 9.388622 12.037281 10.458567 11.743542 42 H 9.189115 8.637106 10.351246 9.863160 10.662428 43 H 2.908366 4.307738 4.241354 5.305493 5.281464 44 H 9.824008 8.501952 10.603457 9.386320 10.405875 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369744 3.318824 0.000000 34 H 9.909648 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245835 4.686478 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970894 2.478217 4.894754 4.821677 1.768294 38 H 8.713001 4.021778 2.544817 3.482210 3.454301 39 H 10.416294 4.278373 4.487961 4.651814 3.448699 40 H 13.900914 4.516141 6.118426 4.701626 6.456240 41 H 12.881498 5.765940 6.551649 6.204198 5.486984 42 H 11.963649 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596217 5.166082 5.904499 44 H 11.431878 6.842611 4.767202 5.174685 7.102909 45 H 4.570295 6.834554 5.859139 6.894174 6.664340 46 H 4.584628 5.546045 4.577585 5.998581 3.685737 47 H 2.667700 8.937590 7.673744 8.976681 8.131001 48 H 2.667345 8.015179 6.766119 8.330154 5.952857 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061480 4.608896 2.381230 0.000000 40 H 4.977974 6.181911 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286115 42 H 6.206982 6.988950 4.556933 5.337565 4.233712 43 H 6.830314 5.665801 6.565452 8.234396 9.341073 44 H 7.102099 8.264602 3.738404 4.569289 6.585292 45 H 7.989407 6.769453 7.382040 9.192554 11.158761 46 H 5.410847 4.803410 4.449040 5.924457 9.460440 47 H 9.689976 8.521346 8.766922 10.624883 13.251711 48 H 7.718194 7.075904 6.508093 7.981026 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468508 4.156261 9.291870 0.000000 45 H 11.550444 9.158540 2.244475 10.208077 0.000000 46 H 8.378229 8.119815 4.776446 7.796109 4.282053 47 H 13.082082 11.137510 4.688969 11.499865 2.448325 48 H 10.402011 10.321834 6.323700 9.439510 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194143593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795980356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2397 768. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000874 -0.000003387 -0.000002122 2 9 0.000000398 -0.000003345 -0.000000852 3 9 0.000000185 0.000000007 -0.000000490 4 8 -0.000000250 0.000001388 0.000000581 5 7 -0.000000467 -0.000001688 0.000002959 6 7 0.000000414 0.000000110 -0.000001679 7 7 -0.000001114 -0.000000454 0.000003796 8 7 -0.000001370 -0.000002530 0.000004774 9 7 -0.000000398 0.000004828 0.000000362 10 6 0.000000119 -0.000000224 -0.000000034 11 6 0.000000381 -0.000000633 -0.000001930 12 6 -0.000000295 -0.000001692 0.000001374 13 6 0.000000085 -0.000000209 -0.000000195 14 6 0.000000603 0.000000961 -0.000003124 15 6 0.000000282 -0.000000907 -0.000001465 16 6 0.000000128 -0.000001792 -0.000000362 17 6 -0.000000170 0.000001405 0.000000072 18 6 0.000000180 -0.000000786 -0.000000978 19 6 0.000000319 -0.000001702 -0.000000675 20 6 -0.000000139 0.000001477 0.000000077 21 6 -0.000000340 -0.000002837 0.000003871 22 6 0.000000440 -0.000002392 -0.000001553 23 6 0.000000058 -0.000000038 -0.000000545 24 6 0.000000209 0.000000488 -0.000001007 25 6 -0.000000629 -0.000000107 0.000005446 26 6 0.000000498 -0.000000144 -0.000000923 27 6 0.000000074 0.000002394 -0.000000894 28 6 0.000000109 0.000000981 -0.000000912 29 6 0.000000071 0.000003462 -0.000000082 30 6 -0.000000118 0.000002762 -0.000000352 31 6 -0.000000577 0.000003824 0.000000248 32 1 0.000000614 -0.000001839 -0.000002342 33 1 -0.000000234 -0.000001639 0.000001646 34 1 0.000000038 -0.000003197 0.000000800 35 1 0.000000432 0.000002227 -0.000002600 36 1 0.000000597 0.000001346 -0.000003180 37 1 0.000000909 0.000000729 -0.000004408 38 1 -0.000000530 0.000001400 0.000001928 39 1 -0.000000267 0.000002603 0.000000487 40 1 0.000000407 -0.000002929 -0.000001016 41 1 -0.000000225 0.000002759 0.000000255 42 1 -0.000000390 -0.000004180 0.000003096 43 1 0.000000542 -0.000003393 -0.000001774 44 1 -0.000001403 0.000000428 0.000006185 45 1 0.000000377 -0.000001599 -0.000001331 46 1 -0.000000122 0.000002845 -0.000000543 47 1 0.000000071 0.000000382 -0.000000717 48 1 -0.000000376 0.000004837 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000067 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= -2.27D-12 DEPred=-1.39D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.90393662D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.404212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746632 -1.564558 2.599826 2 9 0 -3.557517 -0.954982 1.730053 3 9 0 -6.923284 -0.957153 -1.512503 4 8 0 -0.782787 0.322854 -1.210378 5 7 0 -2.190313 1.985946 0.815425 6 7 0 1.565144 -1.041407 0.233780 7 7 0 -1.982463 2.729218 -0.292452 8 7 0 -3.806097 3.454684 0.810861 9 7 0 8.666818 0.761324 -1.745546 10 6 0 -1.503950 -0.181636 -0.113385 11 6 0 -0.863043 -1.543063 0.272739 12 6 0 -1.380802 0.813988 1.059572 13 6 0 -2.968592 -0.394114 -0.487056 14 6 0 -0.774471 -2.470779 -0.935659 15 6 0 0.493391 -1.361061 0.887079 16 6 0 -3.929600 -0.772999 0.443069 17 6 0 -3.407216 -0.213493 -1.795955 18 6 0 2.658291 -0.932640 1.062042 19 6 0 -5.260553 -0.968906 0.133981 20 6 0 -4.733971 -0.399581 -2.159407 21 6 0 -3.286109 2.421682 1.449419 22 6 0 2.398951 -1.179843 2.382886 23 6 0 -5.637172 -0.774492 -1.182764 24 6 0 3.955675 -0.572924 0.480644 25 6 0 -2.976483 3.597026 -0.247285 26 6 0 5.120950 -0.528960 1.253733 27 6 0 4.036799 -0.265137 -0.881376 28 6 0 6.332980 -0.185470 0.687589 29 6 0 5.244135 0.078975 -1.459208 30 6 0 6.400934 0.120992 -0.675743 31 6 0 7.650924 0.474419 -1.265725 32 1 0 -1.516422 -1.984732 1.025762 33 1 0 -0.338448 1.115713 1.145000 34 1 0 -1.705062 0.377071 1.998845 35 1 0 -0.101379 -2.047737 -1.676965 36 1 0 -1.756108 -2.607103 -1.386259 37 1 0 -0.393850 -3.444471 -0.632715 38 1 0 -1.026634 1.259014 -1.300806 39 1 0 -2.679444 0.074261 -2.539684 40 1 0 -5.971769 -1.258470 0.891819 41 1 0 -5.066961 -0.258589 -3.176638 42 1 0 -3.653570 1.968061 2.354614 43 1 0 3.073655 -1.158551 3.221160 44 1 0 -3.098470 4.356347 -1.001346 45 1 0 5.086098 -0.769360 2.306707 46 1 0 3.136982 -0.299225 -1.476930 47 1 0 7.227861 -0.155170 1.291862 48 1 0 5.297922 0.315846 -2.511905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433260 0.000000 3 F 8.723979 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941236 3.369696 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666603 3.075643 4.858666 7 N 5.852329 4.488280 6.284072 2.841197 1.350203 8 N 7.008605 4.511305 5.880407 4.799393 2.183568 9 N 9.328523 12.824191 15.686260 9.474898 11.222102 10 C 3.786701 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543422 2.883903 6.361731 2.398230 1.445130 13 C 4.970077 2.361563 4.124093 2.411427 2.822563 14 C 3.954067 4.141136 6.358594 2.807120 4.993326 15 C 1.743286 4.157567 7.805652 2.977167 4.290671 16 C 5.210117 1.351995 3.580547 3.719840 3.282612 17 C 6.196993 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251640 9.921464 4.310588 5.664621 19 C 6.520849 2.334088 2.340026 4.850395 4.315309 20 C 7.351495 4.101270 2.349992 4.127278 4.583728 21 C 5.785892 3.399159 5.780877 4.212626 1.338873 22 C 1.710329 5.996354 10.105825 5.029224 5.791416 23 C 7.462248 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066707 5.110283 6.665813 25 C 6.972057 4.996824 6.157805 4.057099 2.083985 26 C 4.692450 8.701963 12.365232 6.453800 7.744123 27 C 4.963111 8.060341 11.000028 4.866455 6.835454 28 C 6.063482 9.975010 13.459733 7.382060 8.796472 29 C 6.277300 9.418574 12.211572 6.036985 8.005094 30 C 6.748449 10.301278 13.393930 7.206416 8.916904 31 C 8.171240 11.689613 14.646428 8.435255 10.171817 32 H 2.788483 2.392170 6.060764 3.295981 4.032946 33 H 3.236939 3.872012 7.397240 2.524652 2.072518 34 H 3.184636 2.297435 6.429584 3.339557 2.055341 35 H 4.386745 4.974613 6.910485 2.510323 5.181338 36 H 4.820735 3.960553 5.425678 3.092400 5.111952 37 H 3.909488 4.667871 7.042321 3.831149 5.900324 38 H 5.131468 4.526948 6.302912 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892371 40 H 6.938868 2.573587 2.603255 5.817676 4.983119 41 H 8.298853 5.180637 2.589067 4.749569 5.408291 42 H 5.648124 2.990566 5.848290 4.863873 2.123803 43 H 2.442526 6.799801 11.062862 6.058484 6.586713 44 H 7.925299 5.990116 6.566869 4.655658 3.121571 45 H 4.421451 8.664818 12.603447 6.928681 7.922235 46 H 4.892318 7.451918 10.081819 3.977766 6.233537 47 H 6.760434 10.823867 14.448617 8.405962 9.670232 48 H 7.097884 9.900910 12.327903 6.218444 8.362657 6 7 8 9 10 6 N 0.000000 7 N 5.203850 0.000000 8 N 7.028378 2.251498 0.000000 9 N 7.589555 10.926632 13.013955 0.000000 10 C 3.206098 2.955352 4.401924 10.343966 0.000000 11 C 2.479772 4.452519 5.824829 10.010091 1.553492 12 C 3.578131 2.420345 3.594049 10.431976 1.543457 13 C 4.636093 3.281085 4.147198 11.760170 1.526419 14 C 2.980687 5.377074 6.881294 10.012010 2.539380 15 C 1.295235 4.924584 6.456222 8.845346 2.526132 16 C 5.505276 4.074046 4.245448 12.876876 2.557954 17 C 5.434118 3.598609 4.517756 12.113427 2.540567 18 C 1.375797 6.064689 7.816650 6.845032 4.389747 19 C 6.826812 4.960226 4.705503 14.159731 3.846174 20 C 6.768910 4.565709 4.953666 13.457345 3.829719 21 C 6.083208 2.197313 1.321075 12.483472 3.520754 22 C 2.309340 6.452517 7.902704 7.752306 4.739242 23 C 7.345148 5.140577 5.021285 14.397207 4.310287 24 C 2.448480 6.838370 8.750759 5.378756 5.505767 25 C 6.509444 1.320305 1.352107 12.076939 4.057655 26 C 3.734523 7.966485 9.785588 4.820134 6.773399 27 C 2.820504 6.748667 8.843741 4.820528 5.594343 28 C 4.865267 8.865804 10.773430 3.501909 7.877756 29 C 4.201957 7.785168 9.922466 3.501763 6.885914 30 C 5.056013 8.788123 10.840064 2.586259 7.930638 31 C 6.448485 9.941506 12.019049 1.159561 9.250406 32 H 3.318607 4.916930 5.905594 10.905015 2.132831 33 H 3.017806 2.715226 4.196073 9.464442 2.150590 34 H 3.977661 3.295389 3.911184 11.033767 2.194109 35 H 2.727810 5.317392 7.084551 9.207432 2.809684 36 H 4.013309 5.451970 6.765727 10.959598 2.750761 37 H 3.219191 6.383879 7.831072 10.051011 3.485415 38 H 3.790014 2.022841 4.123775 9.716403 1.926985 39 H 5.191661 3.547482 4.891090 11.394752 2.708172 40 H 7.568698 5.763568 5.187534 15.010779 4.704404 41 H 7.498572 5.172973 5.592703 13.845755 4.699414 42 H 6.386690 3.221632 2.148601 13.040686 3.915747 43 H 3.348696 7.281796 8.626846 7.722536 5.747000 44 H 7.239515 2.096557 2.144254 12.324773 4.891243 45 H 4.094893 8.304230 9.957472 5.620080 7.044927 46 H 2.438859 6.064914 8.217796 5.637021 4.838525 47 H 5.828491 9.780584 11.619408 3.483735 8.844203 48 H 4.828514 7.984632 10.187063 3.483564 7.229512 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483950 17 C 3.538371 3.649124 1.392204 3.573065 4.871378 18 C 3.659973 4.400566 5.861017 4.259170 2.213809 19 C 4.437004 4.368970 2.443186 4.850226 5.816254 20 C 4.712427 4.803990 2.431738 4.633040 6.126241 21 C 4.793228 2.523263 3.432121 5.994422 5.376801 22 C 3.901955 4.473595 6.137137 4.769682 2.429287 23 C 5.049901 5.066362 2.783885 5.155998 6.497085 24 C 4.919800 5.544066 6.993846 5.289805 3.574040 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148083 6.641836 8.275821 6.581800 4.716050 27 C 5.193604 5.855099 7.017665 5.293025 4.109042 28 C 7.334705 7.787151 9.377769 7.640251 5.960085 29 C 6.551967 7.125608 8.283585 6.557360 5.490751 30 C 7.512261 8.002935 9.385572 7.633562 6.287922 31 C 8.883960 9.332438 10.683389 8.931429 7.696353 32 H 1.090422 2.802208 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015016 35 H 2.153178 4.161133 3.517281 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727191 38 H 3.217832 2.427934 2.676980 3.756098 3.736591 39 H 3.718168 3.897218 2.125150 3.560765 4.885666 40 H 5.153963 5.039862 3.415769 5.641035 6.465975 41 H 5.587576 5.716963 3.413997 5.323649 6.974723 42 H 4.944617 2.859107 3.758211 6.230442 5.516701 43 H 4.933419 5.329687 7.130496 5.814564 3.485212 44 H 6.436107 4.443655 4.779983 7.212138 7.011160 45 H 6.334660 6.773709 8.533695 6.910429 4.843389 46 H 4.539678 5.299383 6.186023 4.506449 3.701974 47 H 8.272097 8.666158 10.353226 8.623294 6.853547 48 H 7.011938 7.590055 8.540451 6.864676 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743567 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749425 1.388166 8.081300 2.420960 0.000000 21 C 3.410689 4.182256 6.836478 4.138223 4.804108 22 C 6.631664 7.218595 1.368574 7.985616 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887902 7.715196 1.466501 9.231242 9.083494 25 C 4.525720 4.135694 7.347305 5.119578 4.766324 26 C 9.090059 9.062545 2.502877 10.450981 10.430040 27 C 8.091699 7.500165 2.474413 9.379072 8.864414 28 C 10.282292 10.051875 3.768530 11.633153 11.429288 29 C 9.407547 8.662841 3.750554 10.676366 10.014085 30 C 10.429329 9.877579 4.258805 11.740265 11.245371 31 C 11.772195 11.092197 5.685482 13.067081 12.447818 32 H 2.762473 3.830728 4.305397 3.980665 4.796939 33 H 4.117804 4.453464 3.630851 5.440121 5.704020 34 H 2.948163 4.200786 4.650999 4.234488 5.202743 35 H 4.557936 3.782482 4.044920 5.573193 4.940656 36 H 3.381486 2.936559 5.318357 4.156435 3.786632 37 H 4.560220 4.568667 4.300821 5.513714 5.517136 38 H 3.949353 2.842644 4.895413 4.994829 4.151203 39 H 3.343285 1.079623 6.517491 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402912 41 H 3.828901 2.159415 8.837436 3.391493 1.079592 42 H 3.353148 4.695433 7.065719 4.017384 5.210506 43 H 7.544005 8.250228 2.210283 8.889638 9.512389 44 H 5.393264 4.648674 8.085249 5.858489 5.160893 45 H 9.206301 9.448662 2.733148 10.574202 10.794288 46 H 7.338081 6.552530 2.660214 8.576835 7.901123 47 H 11.206743 11.074425 4.640932 12.568347 12.452165 48 H 9.750109 8.750555 4.615135 10.960506 10.063546 21 22 23 24 25 21 C 0.000000 22 C 6.794281 0.000000 23 C 4.761450 8.800990 0.000000 24 C 7.896178 2.531850 9.738083 0.000000 25 C 2.087129 7.657125 5.202361 8.122387 0.000000 26 C 8.911971 3.017932 11.033312 1.399095 9.211147 27 C 8.141043 3.764923 9.692058 1.398719 8.031469 28 C 9.995224 4.397658 12.129703 2.417546 10.091945 29 C 9.312006 4.943823 10.918227 2.418290 9.023525 30 C 10.180781 5.202236 12.082010 2.792498 10.010112 31 C 11.436020 6.605466 13.346916 4.219195 11.123384 32 H 4.767364 4.221348 4.829373 5.677517 5.908337 33 H 3.238353 3.780912 6.088336 4.661798 3.880025 34 H 2.642349 4.406177 5.187506 5.937286 4.126708 35 H 6.316050 4.846368 5.701788 4.825975 6.494117 36 H 5.972491 5.788613 4.296805 6.344105 6.424780 37 H 6.863832 4.692773 5.909633 5.329513 7.510075 38 H 3.744431 5.590370 5.040451 5.599371 3.221509 39 H 4.668123 7.182936 3.363000 7.318882 4.213455 40 H 4.589902 8.502847 2.156405 9.959577 5.817657 41 H 5.635218 9.353975 2.137014 9.740763 5.274180 42 H 1.077115 6.822251 4.895846 8.238262 3.143541 43 H 7.510242 1.076281 9.768344 2.937915 8.440959 44 H 3.128000 8.504355 5.727428 8.732409 1.077059 45 H 9.000642 2.719386 11.276744 2.156606 9.518057 46 H 7.564586 4.027202 8.791939 2.139454 7.353044 47 H 10.826290 5.055558 13.115502 3.397028 10.980737 48 H 9.685671 5.882185 11.069405 3.398071 9.184793 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798967 6.118206 8.060076 7.492603 8.367421 33 H 5.702789 5.015549 6.812507 6.246756 7.051514 34 H 6.926075 6.455778 8.163698 7.767775 8.539682 35 H 6.178058 4.575494 7.103529 5.757156 6.927186 36 H 7.653899 6.268771 8.694740 7.498250 8.630451 37 H 6.517048 5.458997 7.590424 6.699600 7.673557 38 H 6.893135 5.304461 7.759134 6.382800 7.540197 39 H 8.694828 6.926261 9.576353 7.996910 9.269829 40 H 11.122571 10.212853 12.353133 11.537443 12.547667 41 H 11.112822 9.388648 12.037286 10.458596 11.743559 42 H 9.189083 8.637162 10.351224 9.863216 10.662447 43 H 2.908361 4.307742 4.241352 5.305497 5.281464 44 H 9.823974 8.502033 10.603436 9.386406 10.405908 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387014 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399915 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369763 3.318825 0.000000 34 H 9.909661 2.561365 1.772647 0.000000 35 H 8.162634 3.051402 4.245834 4.686478 0.000000 36 H 9.899625 2.502527 4.719787 4.512962 1.770743 37 H 8.970886 2.478216 4.894754 4.821677 1.768294 38 H 8.713027 4.021778 2.544818 3.482209 3.454301 39 H 10.416315 4.278373 4.487959 4.651812 3.448707 40 H 13.900924 4.516139 6.118427 4.701626 6.456243 41 H 12.881518 5.765940 6.551648 6.204196 5.486992 42 H 11.963670 4.685917 3.630385 2.540571 6.708079 43 H 6.614387 5.154722 4.596212 5.166075 5.904500 44 H 11.431918 6.842611 4.767203 5.174685 7.102909 45 H 4.570294 6.834561 5.859076 6.894124 6.664368 46 H 4.584627 5.546041 4.577683 5.998648 3.685687 47 H 2.667699 8.937594 7.673705 8.976649 8.131021 48 H 2.667345 8.015175 6.766196 8.330210 5.952823 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935264 4.792654 0.000000 39 H 3.061479 4.608899 2.381227 0.000000 40 H 4.977976 6.181908 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337560 4.233712 43 H 6.830316 5.665807 6.565452 8.234397 9.341066 44 H 7.102094 8.264601 3.738402 4.569281 6.585293 45 H 7.989435 6.769509 7.382001 9.192543 11.158744 46 H 5.410809 4.803337 4.449138 5.924504 9.460469 47 H 9.689995 8.521383 8.766900 10.624880 13.251699 48 H 7.718164 7.075847 6.508174 7.981072 11.877278 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392852 7.468745 0.000000 44 H 5.468500 4.156261 9.291866 0.000000 45 H 11.550436 9.158470 2.244465 10.207999 0.000000 46 H 8.378266 8.119908 4.776452 7.796243 4.282054 47 H 13.082081 11.137463 4.688965 11.499813 2.448323 48 H 10.402050 10.321919 6.323704 9.439642 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900696 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188722980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790559759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2304 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3328 2777. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000383 -0.000003062 -0.000001945 2 9 0.000000411 -0.000003341 -0.000000779 3 9 -0.000000004 -0.000000008 -0.000000584 4 8 -0.000000216 0.000001388 0.000000686 5 7 -0.000000575 -0.000001815 0.000002953 6 7 0.000000161 0.000000155 -0.000001087 7 7 -0.000000474 0.000000184 0.000004244 8 7 -0.000000362 -0.000001608 0.000005468 9 7 -0.000000329 0.000004866 0.000000352 10 6 -0.000000128 -0.000000395 0.000000122 11 6 0.000000532 -0.000000656 -0.000001758 12 6 -0.000000031 -0.000001934 0.000001319 13 6 -0.000000015 -0.000000233 -0.000000070 14 6 0.000000593 0.000001088 -0.000003012 15 6 0.000000564 -0.000001211 -0.000001979 16 6 0.000000390 -0.000001655 -0.000000842 17 6 -0.000000040 0.000001390 0.000000292 18 6 0.000000594 -0.000000434 -0.000001761 19 6 0.000000191 -0.000001718 -0.000000703 20 6 -0.000000061 0.000001523 -0.000000056 21 6 -0.000000917 -0.000003044 0.000003346 22 6 0.000000607 -0.000002635 -0.000001805 23 6 0.000000160 -0.000000094 -0.000000202 24 6 0.000000134 0.000000512 -0.000000980 25 6 -0.000001793 -0.000001175 0.000004775 26 6 -0.000000056 -0.000000241 -0.000001169 27 6 -0.000000162 0.000002271 -0.000000209 28 6 0.000000079 0.000000841 -0.000000478 29 6 -0.000000436 0.000003472 -0.000000366 30 6 -0.000000025 0.000002757 -0.000000199 31 6 -0.000000153 0.000003921 -0.000000006 32 1 0.000000670 -0.000001773 -0.000002432 33 1 -0.000000289 -0.000001616 0.000001649 34 1 0.000000044 -0.000003111 0.000000760 35 1 0.000000402 0.000002174 -0.000002595 36 1 0.000000623 0.000001317 -0.000003195 37 1 0.000000923 0.000000716 -0.000004449 38 1 -0.000000475 0.000001457 0.000001856 39 1 -0.000000298 0.000002594 0.000000452 40 1 0.000000429 -0.000002922 -0.000001010 41 1 -0.000000256 0.000002756 0.000000206 42 1 -0.000000407 -0.000004242 0.000003082 43 1 0.000000693 -0.000003433 -0.000001562 44 1 -0.000001348 0.000000429 0.000006257 45 1 0.000000416 -0.000001634 -0.000001352 46 1 -0.000000004 0.000002912 -0.000000540 47 1 0.000000177 0.000000347 -0.000000716 48 1 -0.000000324 0.000004923 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000089 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= 5.00D-12 DEPred=-2.40D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.69933491D-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: 0.39367 0.60633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 2.49647 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-0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D112 -0.00413 -0.00000 -0.00000 -0.00000 -0.00000 -0.00413 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13996 -0.00000 0.00000 -0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.567255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564557 2.599834 2 9 0 -3.557520 -0.954970 1.730056 3 9 0 -6.923282 -0.957156 -1.512504 4 8 0 -0.782784 0.322843 -1.210379 5 7 0 -2.190309 1.985948 0.815415 6 7 0 1.565142 -1.041408 0.233787 7 7 0 -1.982456 2.729215 -0.292466 8 7 0 -3.806087 3.454693 0.810845 9 7 0 8.666807 0.761344 -1.745549 10 6 0 -1.503948 -0.181640 -0.113384 11 6 0 -0.863044 -1.543066 0.272748 12 6 0 -1.380800 0.813990 1.059568 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774473 -2.470789 -0.935645 15 6 0 0.493390 -1.361062 0.887087 16 6 0 -3.929600 -0.772994 0.443071 17 6 0 -3.407213 -0.213505 -1.795957 18 6 0 2.658290 -0.932642 1.062047 19 6 0 -5.260554 -0.968901 0.133983 20 6 0 -4.733967 -0.399593 -2.159409 21 6 0 -3.286104 2.421690 1.449406 22 6 0 2.398952 -1.179846 2.382891 23 6 0 -5.637170 -0.774496 -1.182764 24 6 0 3.955672 -0.572924 0.480646 25 6 0 -2.976474 3.597024 -0.247304 26 6 0 5.120957 -0.529006 1.253724 27 6 0 4.036784 -0.265086 -0.881363 28 6 0 6.332985 -0.185511 0.687578 29 6 0 5.244118 0.079030 -1.459196 30 6 0 6.400927 0.121002 -0.675743 31 6 0 7.650915 0.474434 -1.265727 32 1 0 -1.516425 -1.984729 1.025773 33 1 0 -0.338446 1.115714 1.144995 34 1 0 -1.705061 0.377079 1.998843 35 1 0 -0.101382 -2.047751 -1.676954 36 1 0 -1.756111 -2.607116 -1.386243 37 1 0 -0.393852 -3.444479 -0.632695 38 1 0 -1.026629 1.259004 -1.300812 39 1 0 -2.679439 0.074243 -2.539686 40 1 0 -5.971771 -1.258459 0.891822 41 1 0 -5.066956 -0.258607 -3.176641 42 1 0 -3.653566 1.968075 2.354603 43 1 0 3.073657 -1.158551 3.221164 44 1 0 -3.098459 4.356343 -1.001368 45 1 0 5.086114 -0.769449 2.306687 46 1 0 3.136959 -0.299141 -1.476907 47 1 0 7.227874 -0.155248 1.291841 48 1 0 5.297896 0.315941 -2.511885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941242 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666601 3.075638 4.858661 7 N 5.852333 4.488278 6.284074 2.841197 1.350203 8 N 7.008610 4.511304 5.880414 4.799395 2.183568 9 N 9.328522 12.824185 15.686250 9.474886 11.222084 10 C 3.786704 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445131 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141137 6.358592 2.807120 4.993326 15 C 1.743286 4.157568 7.805651 2.977166 4.290671 16 C 5.210121 1.351995 3.580547 3.719840 3.282611 17 C 6.196995 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251642 9.921463 4.310585 5.664619 19 C 6.520853 2.334089 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583730 21 C 5.785898 3.399157 5.780881 4.212627 1.338873 22 C 1.710329 5.996359 10.105827 5.029225 5.791420 23 C 7.462251 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066703 5.110277 6.665807 25 C 6.972062 4.996821 6.157807 4.057100 2.083985 26 C 4.692450 8.701970 12.365234 6.453805 7.744141 27 C 4.963109 8.060329 11.000016 4.866430 6.835415 28 C 6.063482 9.975014 13.459733 7.382061 8.796483 29 C 6.277299 9.418562 12.211558 6.036961 8.005055 30 C 6.748449 10.301274 13.393922 7.206405 8.916889 31 C 8.171240 11.689608 14.646419 8.435243 10.171800 32 H 2.788483 2.392172 6.060764 3.295981 4.032946 33 H 3.236944 3.872011 7.397240 2.524651 2.072518 34 H 3.184642 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974613 6.910482 2.510322 5.181337 36 H 4.820733 3.960553 5.425676 3.092403 5.111953 37 H 3.909483 4.667873 7.042321 3.831149 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938872 2.573587 2.603255 5.817675 4.983118 41 H 8.298854 5.180636 2.589067 4.749569 5.408293 42 H 5.648130 2.990564 5.848294 4.863874 2.123803 43 H 2.442526 6.799806 11.062864 6.058484 6.586717 44 H 7.925304 5.990113 6.566872 4.655659 3.121571 45 H 4.421451 8.664833 12.603454 6.928695 7.922275 46 H 4.892316 7.451897 10.081801 3.977724 6.233471 47 H 6.760435 10.823877 14.448620 8.405969 9.670257 48 H 7.097882 9.900892 12.327884 6.218410 8.362599 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926609 13.013930 0.000000 10 C 3.206095 2.955353 4.401926 10.343957 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578126 2.420345 3.594050 10.431963 1.543457 13 C 4.636090 3.281086 4.147202 11.760160 1.526418 14 C 2.980688 5.377075 6.881297 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245451 12.876868 2.557954 17 C 5.434114 3.598612 4.517764 12.113415 2.540567 18 C 1.375797 6.064686 7.816647 6.845032 4.389746 19 C 6.826810 4.960226 4.705508 14.159723 3.846174 20 C 6.768906 4.565712 4.953674 13.457333 3.829719 21 C 6.083204 2.197313 1.321075 12.483452 3.520755 22 C 2.309340 6.452521 7.902708 7.752306 4.739244 23 C 7.345145 5.140579 5.021293 14.397198 4.310287 24 C 2.448479 6.838361 8.750750 5.378756 5.505763 25 C 6.509438 1.320305 1.352107 12.076913 4.057656 26 C 3.734521 7.966503 9.785607 4.820134 6.773405 27 C 2.820505 6.748621 8.843696 4.820528 5.594325 28 C 4.865266 8.865815 10.773442 3.501909 7.877758 29 C 4.201956 7.785121 9.922419 3.501764 6.885896 30 C 5.056012 8.788105 10.840045 2.586259 7.930630 31 C 6.448485 9.941485 12.019026 1.159561 9.250398 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017801 2.715225 4.196071 9.464428 2.150590 34 H 3.977658 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317391 7.084552 9.207436 2.809683 36 H 4.013310 5.451972 6.765732 10.959601 2.750762 37 H 3.219193 6.383879 7.831075 10.051017 3.485416 38 H 3.790008 2.022842 4.123777 9.716386 1.926985 39 H 5.191657 3.547486 4.891098 11.394739 2.708173 40 H 7.568697 5.763567 5.187537 15.010772 4.704404 41 H 7.498568 5.172976 5.592712 13.845742 4.699414 42 H 6.386686 3.221632 2.148601 13.040668 3.915748 43 H 3.348696 7.281799 8.626850 7.722535 5.747002 44 H 7.239509 2.096557 2.144254 12.324744 4.891243 45 H 4.094890 8.304272 9.957518 5.620081 7.044941 46 H 2.438861 6.064837 8.217723 5.637022 4.838494 47 H 5.828490 9.780610 11.619437 3.483735 8.844211 48 H 4.828515 7.984562 10.186991 3.483564 7.229487 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400565 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473599 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497084 24 C 4.919799 5.544061 6.993842 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641850 8.275825 6.581790 4.716049 27 C 5.193604 5.855069 7.017649 5.293039 4.109042 28 C 7.334703 7.787159 9.377771 7.640243 5.960084 29 C 6.551966 7.125579 8.283569 6.557372 5.490750 30 C 7.512259 8.002925 9.385564 7.633564 6.287921 31 C 8.883959 9.332426 10.683380 8.931431 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736590 39 H 3.718167 3.897220 2.125150 3.560762 4.885665 40 H 5.153964 5.039861 3.415769 5.641035 6.465976 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758213 6.230442 5.516701 43 H 4.933419 5.329691 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334657 6.773741 8.533706 6.910410 4.843386 46 H 4.539677 5.299331 6.185997 4.506476 3.701973 47 H 8.272094 8.666178 10.353232 8.623282 6.853546 48 H 7.011937 7.590013 8.540428 6.864697 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743564 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410690 4.182260 6.836476 4.138224 4.804112 22 C 6.631667 7.218596 1.368574 7.985619 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715191 1.466500 9.231240 9.083488 25 C 4.525719 4.135697 7.347302 5.119577 4.766327 26 C 9.090064 9.062547 2.502876 10.450985 10.430041 27 C 8.091686 7.500148 2.474413 9.379060 8.864399 28 C 10.282294 10.051874 3.768530 11.633155 11.429287 29 C 9.407533 8.662823 3.750554 10.676353 10.014069 30 C 10.429323 9.877569 4.258804 11.740259 11.245362 31 C 11.772188 11.092186 5.685482 13.067074 12.447807 32 H 2.762474 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453465 3.630849 5.440120 5.704020 34 H 2.948164 4.200787 4.650999 4.234488 5.202744 35 H 4.557934 3.782478 4.044921 5.573191 4.940651 36 H 3.381486 2.936559 5.318357 4.156435 3.786631 37 H 4.560221 4.568667 4.300820 5.513716 5.517136 38 H 3.949352 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353149 4.695436 7.065718 4.017386 5.210510 43 H 7.544009 8.250229 2.210283 8.889641 9.512391 44 H 5.393264 4.648678 8.085245 5.858489 5.160898 45 H 9.206312 9.448670 2.733147 10.574212 10.794295 46 H 7.338060 6.552504 2.660213 8.576816 7.901100 47 H 11.206750 11.074428 4.640932 12.568353 12.452167 48 H 9.750089 8.750530 4.615134 10.960487 10.063523 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761453 8.800992 0.000000 24 C 7.896171 2.531850 9.738079 0.000000 25 C 2.087129 7.657129 5.202362 8.122378 0.000000 26 C 8.911990 3.017933 11.033315 1.399095 9.211167 27 C 8.141004 3.764921 9.692045 1.398718 8.031421 28 C 9.995236 4.397659 12.129703 2.417546 10.091958 29 C 9.311966 4.943821 10.918212 2.418290 9.023475 30 C 10.180766 5.202235 12.082002 2.792498 10.010092 31 C 11.436002 6.605465 13.346907 4.219194 11.123361 32 H 4.767364 4.221348 4.829373 5.677517 5.908337 33 H 3.238353 3.780916 6.088336 4.661792 3.880025 34 H 2.642350 4.406181 5.187507 5.937283 4.126708 35 H 6.316050 4.846367 5.701785 4.825976 6.494117 36 H 5.972493 5.788611 4.296804 6.344106 6.424782 37 H 6.863834 4.692769 5.909634 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599364 3.221509 39 H 4.668127 7.182935 3.363000 7.318875 4.213459 40 H 4.589902 8.502850 2.156405 9.959575 5.817656 41 H 5.635223 9.353975 2.137014 9.740758 5.274185 42 H 1.077115 6.822256 4.895850 8.238257 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440963 44 H 3.128000 8.504359 5.727430 8.732399 1.077059 45 H 9.000685 2.719388 11.276752 2.156606 9.518104 46 H 7.564520 4.027199 8.791919 2.139454 7.352965 47 H 10.826318 5.055559 13.115506 3.397028 10.980767 48 H 9.685611 5.882183 11.069385 3.398071 9.184718 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426697 32 H 6.798965 6.118208 8.060074 7.492604 8.367420 33 H 5.702806 5.015513 6.812518 6.246723 7.051502 34 H 6.926089 6.455753 8.163707 7.767752 8.539674 35 H 6.178049 4.575509 7.103523 5.757169 6.927189 36 H 7.653890 6.268783 8.694733 7.498261 8.630453 37 H 6.517030 5.459021 7.590411 6.699622 7.673561 38 H 6.893144 5.304426 7.759139 6.382765 7.540182 39 H 8.694829 6.926242 9.576351 7.996890 9.269818 40 H 11.122575 10.212842 12.353135 11.537432 12.547662 41 H 11.112822 9.388633 12.037283 10.458579 11.743549 42 H 9.189101 8.637127 10.351236 9.863180 10.662434 43 H 2.908364 4.307739 4.241353 5.305495 5.281464 44 H 9.823994 8.501982 10.603448 9.386352 10.405887 45 H 1.080629 3.393986 2.125367 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369750 3.318824 0.000000 34 H 9.909652 2.561364 1.772647 0.000000 35 H 8.162637 3.051402 4.245834 4.686478 0.000000 36 H 9.899627 2.502526 4.719788 4.512963 1.770743 37 H 8.970892 2.478217 4.894754 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482210 3.454301 39 H 10.416302 4.278372 4.487960 4.651813 3.448702 40 H 13.900918 4.516140 6.118426 4.701626 6.456241 41 H 12.881506 5.765939 6.551649 6.204197 5.486987 42 H 11.963655 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154722 4.596216 5.166080 5.904499 44 H 11.431892 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834557 5.859114 6.894154 6.664351 46 H 4.584628 5.546044 4.577622 5.998606 3.685718 47 H 2.667699 8.937592 7.673728 8.976667 8.131009 48 H 2.667345 8.015177 6.766147 8.330175 5.952844 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792654 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977975 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206982 6.988950 4.556933 5.337564 4.233712 43 H 6.830315 5.665803 6.565453 8.234397 9.341070 44 H 7.102097 8.264602 3.738403 4.569287 6.585293 45 H 7.989418 6.769475 7.382026 9.192550 11.158754 46 H 5.410833 4.803382 4.449077 5.924475 9.460451 47 H 9.689983 8.521361 8.766914 10.624882 13.251706 48 H 7.718183 7.075882 6.508124 7.981044 11.877261 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468751 0.000000 44 H 5.468506 4.156261 9.291870 0.000000 45 H 11.550441 9.158512 2.244471 10.208047 0.000000 46 H 8.378244 8.119850 4.776448 7.796160 4.282053 47 H 13.082082 11.137490 4.688967 11.499844 2.448324 48 H 10.402027 10.321865 6.323702 9.439559 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191906394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793743175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000640 -0.000003251 -0.000002013 2 9 0.000000397 -0.000003338 -0.000000849 3 9 0.000000115 0.000000002 -0.000000527 4 8 -0.000000226 0.000001375 0.000000635 5 7 -0.000000598 -0.000001701 0.000003010 6 7 0.000000271 0.000000132 -0.000001378 7 7 -0.000000806 -0.000000168 0.000003915 8 7 -0.000000953 -0.000002230 0.000005140 9 7 -0.000000439 0.000004819 0.000000390 10 6 0.000000023 -0.000000288 0.000000012 11 6 0.000000452 -0.000000631 -0.000001852 12 6 -0.000000162 -0.000001832 0.000001342 13 6 0.000000036 -0.000000215 -0.000000126 14 6 0.000000611 0.000001019 -0.000003096 15 6 0.000000501 -0.000001041 -0.000001742 16 6 0.000000241 -0.000001743 -0.000000508 17 6 -0.000000131 0.000001401 0.000000139 18 6 0.000000298 -0.000000661 -0.000001386 19 6 0.000000274 -0.000001711 -0.000000681 20 6 -0.000000103 0.000001500 0.000000016 21 6 -0.000000615 -0.000002893 0.000003653 22 6 0.000000530 -0.000002482 -0.000001636 23 6 0.000000082 -0.000000064 -0.000000415 24 6 0.000000186 0.000000503 -0.000000978 25 6 -0.000001083 -0.000000553 0.000005152 26 6 0.000000233 -0.000000195 -0.000001003 27 6 -0.000000034 0.000002341 -0.000000602 28 6 0.000000080 0.000000908 -0.000000655 29 6 -0.000000195 0.000003455 -0.000000232 30 6 -0.000000160 0.000002746 -0.000000291 31 6 -0.000000181 0.000003930 0.000000043 32 1 0.000000633 -0.000001811 -0.000002375 33 1 -0.000000245 -0.000001630 0.000001647 34 1 0.000000040 -0.000003163 0.000000781 35 1 0.000000410 0.000002195 -0.000002580 36 1 0.000000605 0.000001332 -0.000003185 37 1 0.000000913 0.000000726 -0.000004424 38 1 -0.000000511 0.000001431 0.000001902 39 1 -0.000000273 0.000002603 0.000000469 40 1 0.000000414 -0.000002927 -0.000001013 41 1 -0.000000235 0.000002758 0.000000240 42 1 -0.000000379 -0.000004189 0.000003052 43 1 0.000000600 -0.000003405 -0.000001678 44 1 -0.000001381 0.000000438 0.000006207 45 1 0.000000399 -0.000001605 -0.000001353 46 1 -0.000000074 0.000002870 -0.000000539 47 1 0.000000146 0.000000369 -0.000000709 48 1 -0.000000343 0.000004876 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000011 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= 4.09D-12 DEPred=-3.57D-11 R=-1.15D-01 Trust test=-1.15D-01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.22602179D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 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-3.13958 D102 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D112 -0.00413 -0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.830689D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564551 2.599835 2 9 0 -3.557521 -0.954973 1.730055 3 9 0 -6.923281 -0.957158 -1.512508 4 8 0 -0.782784 0.322846 -1.210376 5 7 0 -2.190312 1.985948 0.815418 6 7 0 1.565143 -1.041407 0.233786 7 7 0 -1.982459 2.729216 -0.292462 8 7 0 -3.806092 3.454691 0.810847 9 7 0 8.666810 0.761336 -1.745552 10 6 0 -1.503949 -0.181638 -0.113382 11 6 0 -0.863043 -1.543064 0.272748 12 6 0 -1.380802 0.813991 1.059570 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774472 -2.470786 -0.935645 15 6 0 0.493390 -1.361060 0.887087 16 6 0 -3.929600 -0.772996 0.443070 17 6 0 -3.407212 -0.213502 -1.795957 18 6 0 2.658290 -0.932640 1.062046 19 6 0 -5.260553 -0.968904 0.133980 20 6 0 -4.733966 -0.399591 -2.159410 21 6 0 -3.286109 2.421688 1.449408 22 6 0 2.398952 -1.179840 2.382891 23 6 0 -5.637169 -0.774496 -1.182766 24 6 0 3.955673 -0.572923 0.480646 25 6 0 -2.976479 3.597024 -0.247300 26 6 0 5.120957 -0.529002 1.253724 27 6 0 4.036786 -0.265092 -0.881365 28 6 0 6.332986 -0.185509 0.687578 29 6 0 5.244121 0.079023 -1.459198 30 6 0 6.400929 0.120998 -0.675745 31 6 0 7.650918 0.474428 -1.265729 32 1 0 -1.516423 -1.984728 1.025774 33 1 0 -0.338448 1.115716 1.144998 34 1 0 -1.705064 0.377078 1.998845 35 1 0 -0.101382 -2.047748 -1.676954 36 1 0 -1.756110 -2.607114 -1.386243 37 1 0 -0.393850 -3.444477 -0.632696 38 1 0 -1.026629 1.259007 -1.300809 39 1 0 -2.679438 0.074247 -2.539685 40 1 0 -5.971771 -1.258463 0.891818 41 1 0 -5.066954 -0.258604 -3.176642 42 1 0 -3.653571 1.968071 2.354604 43 1 0 3.073658 -1.158544 3.221164 44 1 0 -3.098464 4.356343 -1.001363 45 1 0 5.086114 -0.769442 2.306688 46 1 0 3.136962 -0.299148 -1.476909 47 1 0 7.227874 -0.155244 1.291841 48 1 0 5.297899 0.315929 -2.511888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941239 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858664 7 N 5.852330 4.488278 6.284074 2.841198 1.350203 8 N 7.008607 4.511304 5.880412 4.799395 2.183568 9 N 9.328523 12.824189 15.686250 9.474888 11.222092 10 C 3.786702 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543425 2.883901 6.361731 2.398230 1.445131 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954067 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210121 1.351995 3.580547 3.719840 3.282611 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251643 9.921463 4.310585 5.664621 19 C 6.520853 2.334088 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583729 21 C 5.785896 3.399157 5.780879 4.212627 1.338873 22 C 1.710329 5.996360 10.105827 5.029223 5.791420 23 C 7.462251 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625947 11.066704 5.110277 6.665811 25 C 6.972059 4.996821 6.157806 4.057100 2.083985 26 C 4.692450 8.701972 12.365234 6.453804 7.744143 27 C 4.963109 8.060331 11.000016 4.866433 6.835423 28 C 6.063482 9.975016 13.459733 7.382061 8.796487 29 C 6.277299 9.418565 12.211559 6.036964 8.005063 30 C 6.748449 10.301277 13.393922 7.206407 8.916896 31 C 8.171240 11.689611 14.646419 8.435245 10.171808 32 H 2.788484 2.392172 6.060765 3.295981 4.032945 33 H 3.236940 3.872011 7.397240 2.524652 2.072518 34 H 3.184640 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974612 6.910480 2.510323 5.181337 36 H 4.820734 3.960551 5.425675 3.092404 5.111953 37 H 3.909486 4.667872 7.042321 3.831149 5.900324 38 H 5.131468 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938873 2.573587 2.603255 5.817675 4.983118 41 H 8.298854 5.180637 2.589067 4.749569 5.408292 42 H 5.648128 2.990564 5.848292 4.863874 2.123803 43 H 2.442526 6.799807 11.062865 6.058482 6.586716 44 H 7.925301 5.990114 6.566870 4.655659 3.121571 45 H 4.421451 8.664834 12.603454 6.928694 7.922275 46 H 4.892316 7.451900 10.081802 3.977728 6.233481 47 H 6.760435 10.823878 14.448620 8.405968 9.670260 48 H 7.097883 9.900895 12.327885 6.218414 8.362609 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926617 13.013940 0.000000 10 C 3.206096 2.955353 4.401926 10.343960 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578129 2.420345 3.594050 10.431969 1.543457 13 C 4.636090 3.281086 4.147202 11.760162 1.526418 14 C 2.980687 5.377075 6.881296 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845346 2.526131 16 C 5.505275 4.074046 4.245450 12.876870 2.557954 17 C 5.434114 3.598612 4.517762 12.113416 2.540567 18 C 1.375797 6.064688 7.816650 6.845032 4.389746 19 C 6.826811 4.960226 4.705507 14.159725 3.846174 20 C 6.768906 4.565711 4.953672 13.457333 3.829719 21 C 6.083207 2.197313 1.321075 12.483461 3.520755 22 C 2.309340 6.452519 7.902707 7.752306 4.739243 23 C 7.345146 5.140579 5.021291 14.397198 4.310287 24 C 2.448479 6.838365 8.750755 5.378756 5.505764 25 C 6.509441 1.320305 1.352107 12.076923 4.057655 26 C 3.734521 7.966505 9.785610 4.820134 6.773405 27 C 2.820505 6.748629 8.843704 4.820528 5.594328 28 C 4.865266 8.865818 10.773447 3.501909 7.877759 29 C 4.201956 7.785130 9.922429 3.501764 6.885899 30 C 5.056012 8.788111 10.840053 2.586259 7.930632 31 C 6.448485 9.941492 12.019035 1.159561 9.250400 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017805 2.715225 4.196071 9.464436 2.150590 34 H 3.977660 3.295388 3.911184 11.033763 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451973 6.765731 10.959599 2.750762 37 H 3.219191 6.383880 7.831074 10.051013 3.485416 38 H 3.790009 2.022842 4.123777 9.716390 1.926985 39 H 5.191657 3.547486 4.891096 11.394739 2.708173 40 H 7.568698 5.763567 5.187537 15.010774 4.704404 41 H 7.498568 5.172976 5.592710 13.845742 4.699414 42 H 6.386689 3.221632 2.148601 13.040677 3.915748 43 H 3.348696 7.281797 8.626849 7.722536 5.747001 44 H 7.239512 2.096557 2.144254 12.324754 4.891243 45 H 4.094890 8.304271 9.957518 5.620081 7.044940 46 H 2.438861 6.064848 8.217733 5.637022 4.838498 47 H 5.828490 9.780612 11.619441 3.483735 8.844212 48 H 4.828515 7.984574 10.187004 3.483564 7.229490 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473598 6.137138 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544064 6.993843 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148081 6.641852 8.275825 6.581789 4.716049 27 C 5.193604 5.855075 7.017651 5.293037 4.109042 28 C 7.334704 7.787162 9.377771 7.640242 5.960084 29 C 6.551966 7.125586 8.283571 6.557370 5.490750 30 C 7.512259 8.002930 9.385565 7.633562 6.287921 31 C 8.883959 9.332432 10.683382 8.931430 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933419 5.329690 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334657 6.773741 8.533706 6.910410 4.843386 46 H 4.539677 5.299339 6.186000 4.506472 3.701973 47 H 8.272094 8.666180 10.353232 8.623281 6.853546 48 H 7.011937 7.590021 8.540430 6.864693 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182259 6.836479 4.138223 4.804110 22 C 6.631667 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715191 1.466500 9.231241 9.083488 25 C 4.525718 4.135696 7.347303 5.119577 4.766326 26 C 9.090065 9.062547 2.502876 10.450985 10.430040 27 C 8.091687 7.500149 2.474413 9.379061 8.864399 28 C 10.282295 10.051874 3.768530 11.633156 11.429286 29 C 9.407535 8.662824 3.750554 10.676354 10.014069 30 C 10.429324 9.877570 4.258804 11.740260 11.245362 31 C 11.772190 11.092187 5.685482 13.067076 12.447808 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782477 4.044920 5.573189 4.940650 36 H 3.381484 2.936559 5.318356 4.156433 3.786631 37 H 4.560221 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842644 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353148 4.695435 7.065721 4.017385 5.210508 43 H 7.544010 8.250229 2.210283 8.889642 9.512390 44 H 5.393264 4.648676 8.085247 5.858489 5.160896 45 H 9.206313 9.448669 2.733147 10.574212 10.794294 46 H 7.338062 6.552506 2.660213 8.576817 7.901101 47 H 11.206751 11.074427 4.640932 12.568353 12.452167 48 H 9.750091 8.750532 4.615134 10.960489 10.063524 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761452 8.800992 0.000000 24 C 7.896176 2.531850 9.738079 0.000000 25 C 2.087129 7.657128 5.202361 8.122382 0.000000 26 C 8.911993 3.017933 11.033315 1.399095 9.211169 27 C 8.141012 3.764921 9.692045 1.398718 8.031429 28 C 9.995241 4.397658 12.129703 2.417546 10.091962 29 C 9.311975 4.943822 10.918213 2.418290 9.023485 30 C 10.180773 5.202235 12.082003 2.792498 10.010100 31 C 11.436010 6.605465 13.346908 4.219195 11.123370 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780915 6.088336 4.661796 3.880025 34 H 2.642350 4.406182 5.187506 5.937287 4.126707 35 H 6.316050 4.846367 5.701783 4.825975 6.494116 36 H 5.972492 5.788611 4.296802 6.344105 6.424782 37 H 6.863833 4.692770 5.909633 5.329512 7.510076 38 H 3.744431 5.590369 5.040451 5.599365 3.221509 39 H 4.668126 7.182934 3.363000 7.318875 4.213458 40 H 4.589902 8.502851 2.156405 9.959576 5.817656 41 H 5.635221 9.353975 2.137014 9.740757 5.274183 42 H 1.077115 6.822256 4.895848 8.238262 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440961 44 H 3.128000 8.504357 5.727429 8.732403 1.077059 45 H 9.000686 2.719388 11.276751 2.156606 9.518103 46 H 7.564530 4.027199 8.791920 2.139454 7.352976 47 H 10.826322 5.055559 13.115506 3.397028 10.980769 48 H 9.685622 5.882183 11.069386 3.398071 9.184730 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492604 8.367420 33 H 5.702809 5.015521 6.812522 6.246731 7.051509 34 H 6.926092 6.455759 8.163710 7.767758 8.539679 35 H 6.178049 4.575506 7.103522 5.757167 6.927187 36 H 7.653890 6.268781 8.694732 7.498259 8.630451 37 H 6.517029 5.459016 7.590409 6.699617 7.673558 38 H 6.893144 5.304430 7.759139 6.382770 7.540185 39 H 8.694828 6.926243 9.576350 7.996891 9.269818 40 H 11.122576 10.212843 12.353136 11.537433 12.547664 41 H 11.112821 9.388633 12.037283 10.458579 11.743549 42 H 9.189105 8.637135 10.351241 9.863189 10.662441 43 H 2.908364 4.307739 4.241353 5.305495 5.281464 44 H 9.823996 8.501991 10.603452 9.386362 10.405894 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369757 3.318824 0.000000 34 H 9.909657 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970888 2.478217 4.894754 4.821677 1.768294 38 H 8.713014 4.021778 2.544818 3.482209 3.454301 39 H 10.416303 4.278373 4.487960 4.651813 3.448702 40 H 13.900919 4.516140 6.118426 4.701626 6.456240 41 H 12.881506 5.765940 6.551649 6.204197 5.486986 42 H 11.963663 4.685916 3.630385 2.540571 6.708078 43 H 6.614387 5.154723 4.596215 5.166080 5.904500 44 H 11.431901 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834557 5.859114 6.894155 6.664352 46 H 4.584628 5.546043 4.577632 5.998613 3.685714 47 H 2.667699 8.937592 7.673731 8.976670 8.131009 48 H 2.667345 8.015177 6.766157 8.330182 5.952841 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337562 4.233711 43 H 6.830315 5.665804 6.565451 8.234396 9.341071 44 H 7.102097 8.264602 3.738403 4.569285 6.585292 45 H 7.989419 6.769476 7.382023 9.192548 11.158755 46 H 5.410830 4.803376 4.449084 5.924477 9.460452 47 H 9.689983 8.521360 8.766913 10.624881 13.251707 48 H 7.718180 7.075876 6.508131 7.981046 11.877263 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392852 7.468751 0.000000 44 H 5.468504 4.156261 9.291867 0.000000 45 H 11.550440 9.158513 2.244470 10.208045 0.000000 46 H 8.378244 8.119859 4.776449 7.796171 4.282053 47 H 13.082081 11.137494 4.688967 11.499846 2.448324 48 H 10.402027 10.321876 6.323702 9.439573 4.943840 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191219988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793056754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2845 1199. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000713 -0.000003260 -0.000002044 2 9 0.000000403 -0.000003328 -0.000000840 3 9 0.000000137 0.000000010 -0.000000513 4 8 -0.000000228 0.000001375 0.000000619 5 7 -0.000000602 -0.000001713 0.000003027 6 7 0.000000243 0.000000159 -0.000001469 7 7 -0.000000877 -0.000000243 0.000003894 8 7 -0.000000982 -0.000002212 0.000005134 9 7 -0.000000358 0.000004880 0.000000353 10 6 0.000000054 -0.000000272 0.000000020 11 6 0.000000432 -0.000000636 -0.000001867 12 6 -0.000000173 -0.000001813 0.000001354 13 6 0.000000058 -0.000000216 -0.000000125 14 6 0.000000605 0.000001012 -0.000003088 15 6 0.000000463 -0.000001040 -0.000001695 16 6 0.000000212 -0.000001755 -0.000000477 17 6 -0.000000160 0.000001389 0.000000087 18 6 0.000000248 -0.000000677 -0.000001258 19 6 0.000000252 -0.000001691 -0.000000707 20 6 -0.000000104 0.000001487 0.000000035 21 6 -0.000000543 -0.000002898 0.000003663 22 6 0.000000495 -0.000002523 -0.000001582 23 6 0.000000081 -0.000000061 -0.000000417 24 6 0.000000181 0.000000500 -0.000001012 25 6 -0.000001035 -0.000000495 0.000005141 26 6 0.000000409 -0.000000210 -0.000000963 27 6 0.000000038 0.000002409 -0.000000744 28 6 0.000000141 0.000000961 -0.000000957 29 6 0.000000061 0.000003506 -0.000000081 30 6 -0.000000049 0.000002785 -0.000000347 31 6 -0.000000665 0.000003763 0.000000274 32 1 0.000000628 -0.000001810 -0.000002371 33 1 -0.000000246 -0.000001634 0.000001642 34 1 0.000000042 -0.000003165 0.000000787 35 1 0.000000420 0.000002202 -0.000002590 36 1 0.000000601 0.000001333 -0.000003187 37 1 0.000000912 0.000000725 -0.000004421 38 1 -0.000000513 0.000001423 0.000001902 39 1 -0.000000269 0.000002591 0.000000470 40 1 0.000000417 -0.000002917 -0.000001011 41 1 -0.000000231 0.000002751 0.000000244 42 1 -0.000000378 -0.000004184 0.000003057 43 1 0.000000595 -0.000003410 -0.000001701 44 1 -0.000001389 0.000000435 0.000006205 45 1 0.000000382 -0.000001640 -0.000001328 46 1 -0.000000116 0.000002881 -0.000000535 47 1 0.000000082 0.000000339 -0.000000717 48 1 -0.000000385 0.000004886 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006205 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 9.05D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.95825450D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000476 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.461516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746631 -1.564605 2.599839 2 9 0 -3.557515 -0.954920 1.730073 3 9 0 -6.923293 -0.957142 -1.512471 4 8 0 -0.782780 0.322797 -1.210403 5 7 0 -2.190274 1.985952 0.815374 6 7 0 1.565132 -1.041419 0.233797 7 7 0 -1.982425 2.729195 -0.292523 8 7 0 -3.806028 3.454722 0.810801 9 7 0 8.666767 0.761451 -1.745528 10 6 0 -1.503943 -0.181659 -0.113394 11 6 0 -0.863052 -1.543086 0.272758 12 6 0 -1.380775 0.813989 1.059540 13 6 0 -2.968589 -0.394127 -0.487054 14 6 0 -0.774488 -2.470827 -0.935622 15 6 0 0.493382 -1.361086 0.887096 16 6 0 -3.929600 -0.772970 0.443085 17 6 0 -3.407215 -0.213542 -1.795958 18 6 0 2.658281 -0.932664 1.062056 19 6 0 -5.260557 -0.968867 0.134008 20 6 0 -4.733973 -0.399623 -2.159400 21 6 0 -3.286052 2.421722 1.449373 22 6 0 2.398949 -1.179889 2.382897 23 6 0 -5.637177 -0.774489 -1.182742 24 6 0 3.955659 -0.572925 0.480657 25 6 0 -2.976428 3.597022 -0.247362 26 6 0 5.120963 -0.529103 1.253711 27 6 0 4.036744 -0.264969 -0.881327 28 6 0 6.332984 -0.185581 0.687567 29 6 0 5.244072 0.079176 -1.459157 30 6 0 6.400900 0.121054 -0.675728 31 6 0 7.650881 0.474515 -1.265709 32 1 0 -1.516438 -1.984732 1.025788 33 1 0 -0.338417 1.115702 1.144953 34 1 0 -1.705034 0.377097 1.998825 35 1 0 -0.101391 -2.047807 -1.676935 36 1 0 -1.756126 -2.607151 -1.386220 37 1 0 -0.393878 -3.444517 -0.632657 38 1 0 -1.026618 1.258958 -1.300852 39 1 0 -2.679441 0.074178 -2.539698 40 1 0 -5.971774 -1.258397 0.891858 41 1 0 -5.066965 -0.258659 -3.176634 42 1 0 -3.653509 1.968127 2.354582 43 1 0 3.073656 -1.158599 3.221168 44 1 0 -3.098412 4.356328 -1.001438 45 1 0 5.086140 -0.769648 2.306652 46 1 0 3.136904 -0.298951 -1.476852 47 1 0 7.227889 -0.155394 1.291811 48 1 0 5.297829 0.316181 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723980 4.673602 0.000000 4 O 4.518775 4.240060 6.279760 0.000000 5 N 4.941273 3.369681 6.040044 2.975045 0.000000 6 N 2.557699 5.337399 8.666597 3.075627 4.858628 7 N 5.852369 4.488263 6.284069 2.841197 1.350203 8 N 7.008638 4.511293 5.880432 4.799401 2.183568 9 N 9.328521 12.824149 15.686230 9.474846 11.221985 10 C 3.786721 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119268 6.344831 2.384896 3.809207 12 C 3.543457 2.883895 6.361733 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954052 4.141152 6.358600 2.807117 4.993327 15 C 1.743285 4.157565 7.805649 2.977172 4.290666 16 C 5.210125 1.351995 3.580547 3.719839 3.282606 17 C 6.197002 3.606262 3.605012 2.741933 3.624607 18 C 2.533483 6.251629 9.921459 4.310586 5.664596 19 C 6.520853 2.334089 2.340026 4.850394 4.315305 20 C 7.351501 4.101269 2.349992 4.127277 4.583738 21 C 5.785923 3.399146 5.780896 4.212632 1.338873 22 C 1.710329 5.996353 10.105825 5.029241 5.791428 23 C 7.462252 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625925 11.066696 5.110264 6.665761 25 C 6.972096 4.996808 6.157812 4.057104 2.083985 26 C 4.692452 8.701966 12.365236 6.453818 7.744147 27 C 4.963106 8.060286 10.999993 4.866372 6.835290 28 C 6.063484 9.975002 13.459731 7.382062 8.796466 29 C 6.277296 9.418518 12.211534 6.036901 8.004922 30 C 6.748448 10.301244 13.393907 7.206374 8.916809 31 C 8.171239 11.689573 14.646401 8.435206 10.171709 32 H 2.788480 2.392179 6.060757 3.295981 4.032946 33 H 3.236985 3.872006 7.397241 2.524650 2.072518 34 H 3.184664 2.297430 6.429589 3.339557 2.055341 35 H 4.386733 4.974626 6.910495 2.510320 5.181336 36 H 4.820722 3.960575 5.425687 3.092396 5.111956 37 H 3.909458 4.667889 7.042327 3.831147 5.900324 38 H 5.131502 4.526941 6.302908 0.971615 2.522107 39 H 6.390495 4.478951 4.486545 2.329412 3.892387 40 H 6.938871 2.573587 2.603255 5.817674 4.983111 41 H 8.298857 5.180636 2.589067 4.749568 5.408305 42 H 5.648148 2.990557 5.848315 4.863878 2.123802 43 H 2.442527 6.799800 11.062862 6.058503 6.586729 44 H 7.925339 5.990099 6.566874 4.655663 3.121571 45 H 4.421454 8.664845 12.603465 6.928732 7.922338 46 H 4.892310 7.451839 10.081768 3.977624 6.233290 47 H 6.760438 10.823874 14.448624 8.405983 9.670271 48 H 7.097879 9.900835 12.327850 6.218324 8.362420 6 7 8 9 10 6 N 0.000000 7 N 5.203815 0.000000 8 N 7.028340 2.251498 0.000000 9 N 7.589551 10.926505 13.013805 0.000000 10 C 3.206080 2.955352 4.401931 10.343918 0.000000 11 C 2.479771 4.452519 5.824833 10.010086 1.553492 12 C 3.578093 2.420345 3.594050 10.431886 1.543457 13 C 4.636080 3.281083 4.147213 11.760128 1.526418 14 C 2.980700 5.377073 6.881305 10.012036 2.539380 15 C 1.295235 4.924583 6.456218 8.845343 2.526131 16 C 5.505265 4.074036 4.245452 12.876837 2.557954 17 C 5.434107 3.598617 4.517788 12.113388 2.540567 18 C 1.375796 6.064672 7.816622 6.845031 4.389738 19 C 6.826803 4.960216 4.705512 14.159696 3.846174 20 C 6.768901 4.565715 4.953701 13.457311 3.829719 21 C 6.083169 2.197313 1.321075 12.483339 3.520759 22 C 2.309341 6.452538 7.902711 7.752305 4.739251 23 C 7.345140 5.140575 5.021309 14.397175 4.310287 24 C 2.448478 6.838321 8.750698 5.378754 5.505746 25 C 6.509409 1.320305 1.352107 12.076794 4.057658 26 C 3.734518 7.966521 9.785612 4.820134 6.773409 27 C 2.820505 6.748489 8.843555 4.820527 5.594272 28 C 4.865263 8.865807 10.773419 3.501909 7.877752 29 C 4.201955 7.784978 9.922264 3.501763 6.885842 30 C 5.056010 8.788024 10.839948 2.586258 7.930599 31 C 6.448482 9.941390 12.018913 1.159561 9.250362 32 H 3.318609 4.916929 5.905599 10.905016 2.132830 33 H 3.017759 2.715227 4.196070 9.464338 2.150589 34 H 3.977624 3.295389 3.911183 11.033683 2.194109 35 H 2.727822 5.317390 7.084560 9.207455 2.809683 36 H 4.013319 5.451970 6.765745 10.959620 2.750762 37 H 3.219215 6.383878 7.831082 10.051066 3.485416 38 H 3.789993 2.022842 4.123782 9.716324 1.926985 39 H 5.191650 3.547498 4.891127 11.394713 2.708173 40 H 7.568690 5.763554 5.187535 15.010745 4.704403 41 H 7.498564 5.172983 5.592745 13.845724 4.699414 42 H 6.386650 3.221632 2.148601 13.040558 3.915753 43 H 3.348696 7.281821 8.626857 7.722535 5.747011 44 H 7.239483 2.096557 2.144254 12.324619 4.891246 45 H 4.094885 8.304350 9.957586 5.620081 7.044966 46 H 2.438862 6.064638 8.217526 5.637022 4.838413 47 H 5.828486 9.780636 11.619450 3.483734 8.844217 48 H 4.828515 7.984362 10.186781 3.483563 7.229414 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890793 3.054173 0.000000 15 C 1.500150 2.876309 3.848187 2.482201 0.000000 16 C 3.166355 3.065120 1.390044 3.839047 4.483949 17 C 3.538366 3.649130 1.392205 3.573061 4.871375 18 C 3.659972 4.400543 5.861010 4.259175 2.213808 19 C 4.437006 4.368969 2.443187 4.850238 5.816252 20 C 4.712423 4.803995 2.431738 4.633038 6.126238 21 C 4.793230 2.523263 3.432133 5.994430 5.376794 22 C 3.901955 4.473604 6.137141 4.769674 2.429287 23 C 5.049899 5.066364 2.783885 5.156003 6.497082 24 C 4.919798 5.544020 6.993829 5.289817 3.574038 25 C 5.581899 3.464011 3.998348 6.491612 6.157062 26 C 6.148078 6.641851 8.275828 6.581779 4.716047 27 C 5.193602 5.854966 7.017609 5.293082 4.109040 28 C 7.334700 7.787142 9.377766 7.640239 5.960082 29 C 6.551964 7.125474 8.283526 6.557414 5.490748 30 C 7.512256 8.002860 9.385538 7.633583 6.287919 31 C 8.883955 9.332354 10.683351 8.931452 7.696349 32 H 1.090422 2.802210 2.632006 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169189 2.625425 34 H 2.715759 1.085484 2.893260 4.193753 3.015005 35 H 2.153178 4.161129 3.517286 1.086992 2.720220 36 H 2.163798 4.222183 2.678813 1.088686 3.432336 37 H 2.157624 4.687469 3.994398 1.088450 2.727190 38 H 3.217833 2.427936 2.676977 3.756096 3.736595 39 H 3.718161 3.897226 2.125150 3.560752 4.885664 40 H 5.153967 5.039859 3.415769 5.641051 6.465974 41 H 5.587570 5.716970 3.413997 5.323643 6.974719 42 H 4.944619 2.859106 3.758225 6.230451 5.516691 43 H 4.933420 5.329699 7.130502 5.814556 3.485213 44 H 6.436109 4.443656 4.779987 7.212143 7.011161 45 H 6.334652 6.773786 8.533726 6.910377 4.843383 46 H 4.539676 5.299183 6.185936 4.506547 3.701971 47 H 8.272091 8.666184 10.353237 8.623267 6.853544 48 H 7.011936 7.589876 8.540370 6.864756 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618822 6.743562 0.000000 19 C 1.380345 2.780317 7.973116 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410692 4.182281 6.836448 4.138230 4.804134 22 C 6.631665 7.218601 1.368574 7.985616 8.492341 23 C 2.357782 2.379796 8.595276 1.383277 1.382086 24 C 7.887885 7.715182 1.466500 9.231228 9.083481 25 C 4.525713 4.135713 7.347284 5.119573 4.766343 26 C 9.090064 9.062553 2.502877 10.450984 10.430046 27 C 8.091648 7.500115 2.474412 9.379029 8.864372 28 C 10.282287 10.051873 3.768530 11.633149 11.429286 29 C 9.407493 8.662787 3.750553 10.676320 10.014039 30 C 10.429297 9.877549 4.258803 11.740237 11.245345 31 C 11.772159 11.092162 5.685480 13.067049 12.447787 32 H 2.762473 3.830718 4.305398 3.980663 4.796929 33 H 4.117802 4.453467 3.630823 5.440120 5.704023 34 H 2.948164 4.200792 4.650971 4.234490 5.202750 35 H 4.557947 3.782481 4.044924 5.573206 4.940658 36 H 3.381504 2.936553 5.318360 4.156453 3.786629 37 H 4.560232 4.568662 4.300829 5.513727 5.517133 38 H 3.949348 2.842644 4.895408 4.994824 4.151202 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637878 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353156 4.695458 7.065685 4.017398 5.210535 43 H 7.544008 8.250235 2.210283 8.889638 9.512394 44 H 5.393257 4.648692 8.085231 5.858482 5.160912 45 H 9.206327 9.448690 2.733147 10.574224 10.794312 46 H 7.338006 6.552451 2.660211 8.576772 7.901058 47 H 11.206752 11.074436 4.640932 12.568354 12.452175 48 H 9.750036 8.750478 4.615133 10.960443 10.063481 21 22 23 24 25 21 C 0.000000 22 C 6.794285 0.000000 23 C 4.761469 8.800991 0.000000 24 C 7.896119 2.531851 9.738070 0.000000 25 C 2.087129 7.657142 5.202368 8.122333 0.000000 26 C 8.911989 3.017937 11.033317 1.399095 9.211182 27 C 8.140873 3.764919 9.692018 1.398718 8.031281 28 C 9.995211 4.397661 12.129700 2.417545 10.091944 29 C 9.311825 4.943819 10.918183 2.418290 9.023320 30 C 10.180676 5.202235 12.081985 2.792497 10.010001 31 C 11.435899 6.605465 13.346886 4.219193 11.123253 32 H 4.767367 4.221347 4.829366 5.677518 5.908338 33 H 3.238351 3.780928 6.088337 4.661742 3.880025 34 H 2.642349 4.406176 5.187511 5.937240 4.126708 35 H 6.316056 4.846361 5.701797 4.825985 6.494121 36 H 5.972506 5.788607 4.296814 6.344115 6.424788 37 H 6.863839 4.692759 5.909639 5.329538 7.510079 38 H 3.744436 5.590392 5.040447 5.599344 3.221513 39 H 4.668151 7.182943 3.363000 7.318868 4.213483 40 H 4.589902 8.502845 2.156405 9.959562 5.817646 41 H 5.635249 9.353979 2.137014 9.740753 5.274206 42 H 1.077115 6.822247 4.895870 8.238202 3.143541 43 H 7.510249 1.076282 9.768346 2.937915 8.440980 44 H 3.128000 8.504375 5.727433 8.732357 1.077060 45 H 9.000743 2.719395 11.276764 2.156605 9.518183 46 H 7.564339 4.027194 8.791879 2.139454 7.352760 47 H 10.826325 5.055563 13.115510 3.397027 10.980791 48 H 9.685423 5.882180 11.069345 3.398071 9.184500 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404927 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798963 6.118212 8.060073 7.492608 8.367421 33 H 5.702809 5.015386 6.812498 6.246596 7.051425 34 H 6.926083 6.455660 8.163684 7.767655 8.539611 35 H 6.178036 4.575551 7.103516 5.757209 6.927204 36 H 7.653879 6.268818 8.694728 7.498296 8.630468 37 H 6.517015 5.459100 7.590410 6.699701 7.673601 38 H 6.893163 5.304337 7.759140 6.382672 7.540134 39 H 8.694837 6.926208 9.576353 7.996853 9.269799 40 H 11.122573 10.212812 12.353127 11.537399 12.547640 41 H 11.112829 9.388610 12.037285 10.458554 11.743536 42 H 9.189093 8.637003 10.351205 9.863047 10.662344 43 H 2.908370 4.307736 4.241358 5.305491 5.281464 44 H 9.824014 8.501839 10.603439 9.386191 10.405794 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369664 3.318829 0.000000 34 H 9.909582 2.561368 1.772647 0.000000 35 H 8.162655 3.051402 4.245824 4.686475 0.000000 36 H 9.899645 2.502527 4.719785 4.512968 1.770743 37 H 8.970937 2.478217 4.894749 4.821676 1.768294 38 H 8.712954 4.021778 2.544819 3.482211 3.454298 39 H 10.416279 4.278362 4.487964 4.651819 3.448698 40 H 13.900892 4.516140 6.118425 4.701626 6.456258 41 H 12.881490 5.765928 6.551653 6.204204 5.486991 42 H 11.963553 4.685921 3.630381 2.540570 6.708085 43 H 6.614387 5.154722 4.596233 5.166078 5.904493 44 H 11.431780 6.842612 4.767203 5.174685 7.102914 45 H 4.570295 6.834550 5.859173 6.894188 6.664318 46 H 4.584628 5.546049 4.577440 5.998478 3.685795 47 H 2.667699 8.937589 7.673736 8.976665 8.130992 48 H 2.667344 8.015183 6.765984 8.330052 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935260 4.792653 0.000000 39 H 3.061461 4.608885 2.381233 0.000000 40 H 4.977998 6.181925 5.966541 4.938703 0.000000 41 H 4.436513 6.201553 4.705967 2.493339 4.286114 42 H 6.206999 6.988956 4.556937 5.337587 4.233719 43 H 6.830310 5.665791 6.565477 8.234406 9.341063 44 H 7.102101 8.264605 3.738406 4.569310 6.585280 45 H 7.989388 6.769420 7.382082 9.192573 11.158763 46 H 5.410892 4.803506 4.448930 5.924419 9.460409 47 H 9.689969 8.521340 8.766936 10.624893 13.251705 48 H 7.718235 7.075991 6.507989 7.980989 11.877219 41 42 43 44 45 41 H 0.000000 42 H 6.127870 0.000000 43 H 10.392857 7.468744 0.000000 44 H 5.468527 4.156261 9.291892 0.000000 45 H 11.550458 9.158557 2.244485 10.208133 0.000000 46 H 8.378207 8.119682 4.776441 7.795949 4.282053 47 H 13.082091 11.137488 4.688975 11.499874 2.448325 48 H 10.401989 10.321691 6.323697 9.439329 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900674 0.0620360 0.0603222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4205518028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3807354842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000003375 -0.000002046 2 9 0.000000412 -0.000003369 -0.000000802 3 9 0.000000078 -0.000000008 -0.000000534 4 8 -0.000000258 0.000001382 0.000000655 5 7 -0.000000296 -0.000001854 0.000002894 6 7 0.000000453 0.000000087 -0.000001153 7 7 -0.000000731 -0.000000015 0.000004074 8 7 -0.000000951 -0.000002166 0.000004973 9 7 -0.000000344 0.000004781 0.000000341 10 6 -0.000000087 -0.000000352 0.000000046 11 6 0.000000449 -0.000000525 -0.000001741 12 6 -0.000000204 -0.000001861 0.000001267 13 6 -0.000000029 -0.000000224 -0.000000238 14 6 0.000000605 0.000001014 -0.000003143 15 6 0.000000294 -0.000000982 -0.000001736 16 6 0.000000236 -0.000001693 -0.000000729 17 6 0.000000037 0.000001411 0.000000407 18 6 0.000000631 -0.000000627 -0.000001571 19 6 0.000000379 -0.000001723 -0.000000607 20 6 -0.000000152 0.000001504 -0.000000008 21 6 -0.000000693 -0.000002756 0.000003529 22 6 0.000000602 -0.000002308 -0.000001825 23 6 0.000000076 -0.000000073 -0.000000382 24 6 0.000000217 0.000000460 -0.000000881 25 6 -0.000001263 -0.000000709 0.000005308 26 6 -0.000000119 -0.000000160 -0.000001232 27 6 -0.000000187 0.000002220 -0.000000291 28 6 -0.000000053 0.000000794 -0.000000157 29 6 -0.000000625 0.000003400 -0.000000435 30 6 -0.000000042 0.000002731 -0.000000274 31 6 0.000000072 0.000004089 -0.000000092 32 1 0.000000711 -0.000001830 -0.000002419 33 1 -0.000000267 -0.000001619 0.000001669 34 1 0.000000039 -0.000003144 0.000000738 35 1 0.000000403 0.000002180 -0.000002573 36 1 0.000000616 0.000001335 -0.000003184 37 1 0.000000907 0.000000704 -0.000004425 38 1 -0.000000507 0.000001460 0.000001898 39 1 -0.000000291 0.000002611 0.000000465 40 1 0.000000397 -0.000002937 -0.000001032 41 1 -0.000000259 0.000002770 0.000000198 42 1 -0.000000413 -0.000004211 0.000003188 43 1 0.000000601 -0.000003389 -0.000001654 44 1 -0.000001360 0.000000405 0.000006232 45 1 0.000000452 -0.000001581 -0.000001386 46 1 0.000000027 0.000002876 -0.000000548 47 1 0.000000204 0.000000390 -0.000000728 48 1 -0.000000285 0.000004885 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000085 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 1.46D-11 DEPred=-4.46D-11 R=-3.26D-01 Trust test=-3.26D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.00924258D-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: 0.52354 0.47646 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 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 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-0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 -0.00000 0.00744 D103 0.00232 -0.00000 -0.00000 0.00000 -0.00000 0.00231 D104 -3.13386 0.00000 -0.00000 0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 -0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D110 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.395585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564571 2.599840 2 9 0 -3.557518 -0.954950 1.730063 3 9 0 -6.923285 -0.957153 -1.512493 4 8 0 -0.782781 0.322825 -1.210386 5 7 0 -2.190296 1.985951 0.815397 6 7 0 1.565138 -1.041411 0.233793 7 7 0 -1.982443 2.729208 -0.292490 8 7 0 -3.806068 3.454702 0.810820 9 7 0 8.666790 0.761384 -1.745544 10 6 0 -1.503946 -0.181647 -0.113386 11 6 0 -0.863047 -1.543073 0.272755 12 6 0 -1.380791 0.813991 1.059558 13 6 0 -2.968589 -0.394122 -0.487054 14 6 0 -0.774478 -2.470804 -0.935631 15 6 0 0.493387 -1.361069 0.887094 16 6 0 -3.929600 -0.772985 0.443077 17 6 0 -3.407212 -0.213520 -1.795957 18 6 0 2.658287 -0.932649 1.062052 19 6 0 -5.260554 -0.968889 0.133992 20 6 0 -4.733968 -0.399606 -2.159406 21 6 0 -3.286088 2.421702 1.449388 22 6 0 2.398952 -1.179858 2.382896 23 6 0 -5.637172 -0.774495 -1.182756 24 6 0 3.955667 -0.572924 0.480651 25 6 0 -2.976458 3.597022 -0.247332 26 6 0 5.120963 -0.529059 1.253715 27 6 0 4.036765 -0.265026 -0.881346 28 6 0 6.332988 -0.185554 0.687570 29 6 0 5.244096 0.079101 -1.459178 30 6 0 6.400916 0.121022 -0.675739 31 6 0 7.650901 0.474465 -1.265723 32 1 0 -1.516429 -1.984728 1.025783 33 1 0 -0.338436 1.115711 1.144980 34 1 0 -1.705053 0.377089 1.998837 35 1 0 -0.101385 -2.047775 -1.676942 36 1 0 -1.756116 -2.607131 -1.386229 37 1 0 -0.393862 -3.444494 -0.632674 38 1 0 -1.026624 1.258985 -1.300826 39 1 0 -2.679438 0.074216 -2.539690 40 1 0 -5.971772 -1.258435 0.891834 41 1 0 -5.066957 -0.258629 -3.176639 42 1 0 -3.653549 1.968095 2.354589 43 1 0 3.073658 -1.158563 3.221168 44 1 0 -3.098441 4.356335 -1.001401 45 1 0 5.086131 -0.769555 2.306667 46 1 0 3.136932 -0.299041 -1.476879 47 1 0 7.227886 -0.155332 1.291822 48 1 0 5.297863 0.316060 -2.511857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941254 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337407 8.666599 3.075633 4.858650 7 N 5.852347 4.488274 6.284073 2.841197 1.350203 8 N 7.008622 4.511299 5.880416 4.799396 2.183568 9 N 9.328522 12.824172 15.686240 9.474868 11.222046 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543439 2.883899 6.361732 2.398230 1.445131 13 C 4.970085 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141141 6.358595 2.807120 4.993326 15 C 1.743285 4.157567 7.805651 2.977168 4.290669 16 C 5.210124 1.351995 3.580547 3.719839 3.282610 17 C 6.196999 3.606262 3.605012 2.741933 3.624600 18 C 2.533484 6.251638 9.921462 4.310585 5.664612 19 C 6.520854 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127277 4.583732 21 C 5.785909 3.399152 5.780883 4.212627 1.338873 22 C 1.710329 5.996358 10.105827 5.029230 5.791424 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625938 11.066700 5.110271 6.665791 25 C 6.972075 4.996816 6.157807 4.057100 2.083985 26 C 4.692451 8.701972 12.365236 6.453812 7.744153 27 C 4.963108 8.060310 11.000004 4.866402 6.835359 28 C 6.063483 9.975013 13.459733 7.382063 8.796485 29 C 6.277297 9.418543 12.211545 6.036932 8.004996 30 C 6.748448 10.301263 13.393914 7.206392 8.916859 31 C 8.171240 11.689595 14.646410 8.435227 10.171766 32 H 2.788483 2.392174 6.060763 3.295982 4.032946 33 H 3.236959 3.872009 7.397240 2.524651 2.072518 34 H 3.184652 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974617 6.910486 2.510322 5.181337 36 H 4.820729 3.960559 5.425680 3.092400 5.111954 37 H 3.909474 4.667878 7.042323 3.831149 5.900324 38 H 5.131482 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938873 2.573587 2.603255 5.817675 4.983116 41 H 8.298856 5.180636 2.589067 4.749569 5.408297 42 H 5.648139 2.990560 5.848296 4.863874 2.123803 43 H 2.442527 6.799805 11.062865 6.058490 6.586723 44 H 7.925318 5.990108 6.566871 4.655659 3.121571 45 H 4.421453 8.664844 12.603461 6.928715 7.922316 46 H 4.892313 7.451869 10.081782 3.977674 6.233384 47 H 6.760437 10.823880 14.448623 8.405978 9.670276 48 H 7.097881 9.900865 12.327865 6.218369 8.362517 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589553 10.926567 13.013883 0.000000 10 C 3.206089 2.955353 4.401927 10.343942 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578115 2.420345 3.594050 10.431934 1.543457 13 C 4.636086 3.281086 4.147203 11.760147 1.526418 14 C 2.980692 5.377075 6.881298 10.012021 2.539380 15 C 1.295235 4.924583 6.456221 8.845344 2.526131 16 C 5.505270 4.074043 4.245449 12.876855 2.557954 17 C 5.434111 3.598615 4.517768 12.113402 2.540567 18 C 1.375796 6.064681 7.816640 6.845031 4.389743 19 C 6.826808 4.960223 4.705506 14.159712 3.846174 20 C 6.768904 4.565713 4.953679 13.457321 3.829718 21 C 6.083192 2.197313 1.321075 12.483411 3.520755 22 C 2.309340 6.452527 7.902711 7.752305 4.739247 23 C 7.345143 5.140578 5.021294 14.397187 4.310287 24 C 2.448478 6.838346 8.750733 5.378755 5.505757 25 C 6.509427 1.320305 1.352107 12.076867 4.057656 26 C 3.734519 7.966519 9.785621 4.820134 6.773409 27 C 2.820505 6.748560 8.843633 4.820528 5.594300 28 C 4.865264 8.865819 10.773445 3.501909 7.877759 29 C 4.201956 7.785056 9.922351 3.501764 6.885871 30 C 5.056011 8.788073 10.840010 2.586259 7.930617 31 C 6.448483 9.941447 12.018984 1.159561 9.250383 32 H 3.318607 4.916931 5.905596 10.905015 2.132831 33 H 3.017786 2.715226 4.196071 9.464395 2.150590 34 H 3.977646 3.295389 3.911183 11.033730 2.194109 35 H 2.727816 5.317391 7.084553 9.207441 2.809683 36 H 4.013313 5.451972 6.765734 10.959607 2.750762 37 H 3.219201 6.383879 7.831076 10.051035 3.485416 38 H 3.790002 2.022842 4.123777 9.716360 1.926985 39 H 5.191653 3.547491 4.891104 11.394725 2.708173 40 H 7.568695 5.763563 5.187534 15.010761 4.704403 41 H 7.498566 5.172979 5.592719 13.845732 4.699414 42 H 6.386674 3.221632 2.148601 13.040629 3.915748 43 H 3.348696 7.281807 8.626855 7.722535 5.747006 44 H 7.239499 2.096557 2.144254 12.324695 4.891244 45 H 4.094887 8.304318 9.957566 5.620081 7.044956 46 H 2.438862 6.064740 8.217628 5.637022 4.838454 47 H 5.828488 9.780633 11.619460 3.483735 8.844218 48 H 4.828515 7.984468 10.186895 3.483564 7.229452 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839039 4.483950 17 C 3.538369 3.649127 1.392204 3.573063 4.871376 18 C 3.659973 4.400558 5.861014 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850229 5.816254 20 C 4.712425 4.803992 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432124 5.994424 5.376799 22 C 3.901955 4.473602 6.137140 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155999 6.497084 24 C 4.919798 5.544047 6.993837 5.289809 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157062 26 C 6.148079 6.641858 8.275828 6.581781 4.716048 27 C 5.193603 5.855023 7.017629 5.293058 4.109041 28 C 7.334702 7.787159 9.377770 7.640238 5.960083 29 C 6.551965 7.125534 8.283548 6.557390 5.490749 30 C 7.512257 8.002901 9.385553 7.633570 6.287920 31 C 8.883956 9.332399 10.683367 8.931438 7.696350 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715760 1.085484 2.893258 4.193753 3.015013 35 H 2.153178 4.161132 3.517281 1.086992 2.720221 36 H 2.163798 4.222182 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756098 3.736591 39 H 3.718165 3.897222 2.125150 3.560759 4.885664 40 H 5.153965 5.039860 3.415769 5.641040 6.465976 41 H 5.587574 5.716966 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758214 6.230443 5.516698 43 H 4.933420 5.329695 7.130500 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334654 6.773772 8.533718 6.910390 4.843384 46 H 4.539677 5.299261 6.185966 4.506510 3.701972 47 H 8.272092 8.666190 10.353237 8.623270 6.853545 48 H 7.011936 7.589951 8.540399 6.864724 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618828 6.743563 0.000000 19 C 1.380345 2.780317 7.973121 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182264 6.836468 4.138224 4.804116 22 C 6.631667 7.218598 1.368574 7.985619 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887894 7.715187 1.466500 9.231235 9.083485 25 C 4.525716 4.135701 7.347296 5.119575 4.766330 26 C 9.090067 9.062551 2.502876 10.450987 10.430044 27 C 8.091668 7.500131 2.474412 9.379045 8.864384 28 C 10.282294 10.051874 3.768529 11.633155 11.429287 29 C 9.407515 8.662804 3.750553 10.676337 10.014052 30 C 10.429312 9.877559 4.258803 11.740250 11.245353 31 C 11.772176 11.092174 5.685481 13.067064 12.447797 32 H 2.762474 3.830725 4.305397 3.980665 4.796936 33 H 4.117803 4.453465 3.630841 5.440120 5.704021 34 H 2.948164 4.200788 4.650991 4.234489 5.202746 35 H 4.557938 3.782479 4.044921 5.573196 4.940654 36 H 3.381491 2.936557 5.318358 4.156440 3.786630 37 H 4.560225 4.568665 4.300823 5.513719 5.517135 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637884 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353148 4.695440 7.065709 4.017386 5.210515 43 H 7.544010 8.250232 2.210283 8.889642 9.512392 44 H 5.393261 4.648681 8.085240 5.858486 5.160900 45 H 9.206323 9.448681 2.733147 10.574221 10.794304 46 H 7.338033 6.552476 2.660212 8.576793 7.901077 47 H 11.206755 11.074433 4.640931 12.568356 12.452172 48 H 9.750063 8.750503 4.615133 10.960465 10.063500 21 22 23 24 25 21 C 0.000000 22 C 6.794288 0.000000 23 C 4.761455 8.800993 0.000000 24 C 7.896154 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202362 8.122362 0.000000 26 C 8.912002 3.017935 11.033317 1.399095 9.211184 27 C 8.140946 3.764920 9.692031 1.398718 8.031357 28 C 9.995237 4.397660 12.129703 2.417545 10.091962 29 C 9.311905 4.943820 10.918197 2.418290 9.023406 30 C 10.180733 5.202235 12.081994 2.792497 10.010057 31 C 11.435964 6.605465 13.346897 4.219194 11.123320 32 H 4.767364 4.221348 4.829372 5.677517 5.908337 33 H 3.238353 3.780921 6.088336 4.661775 3.880025 34 H 2.642349 4.406182 5.187508 5.937269 4.126707 35 H 6.316051 4.846364 5.701789 4.825978 6.494118 36 H 5.972495 5.788609 4.296807 6.344108 6.424783 37 H 6.863834 4.692765 5.909635 5.329522 7.510076 38 H 3.744432 5.590379 5.040450 5.599355 3.221509 39 H 4.668132 7.182938 3.363000 7.318871 4.213465 40 H 4.589900 8.502850 2.156405 9.959571 5.817652 41 H 5.635229 9.353977 2.137014 9.740755 5.274190 42 H 1.077115 6.822256 4.895852 8.238240 3.143541 43 H 7.510251 1.076282 9.768347 2.937915 8.440970 44 H 3.128000 8.504365 5.727430 8.732384 1.077059 45 H 9.000727 2.719392 11.276760 2.156605 9.518153 46 H 7.564434 4.027196 8.791897 2.139454 7.352865 47 H 10.826337 5.055561 13.115510 3.397027 10.980792 48 H 9.685525 5.882181 11.069363 3.398071 9.184616 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798963 6.118209 8.060073 7.492605 8.367420 33 H 5.702817 5.015458 6.812519 6.246668 7.051474 34 H 6.926095 6.455713 8.163705 7.767711 8.539652 35 H 6.178039 4.575527 7.103516 5.757186 6.927193 36 H 7.653882 6.268799 8.694727 7.498276 8.630457 37 H 6.517017 5.459057 7.590405 6.699657 7.673576 38 H 6.893156 5.304383 7.759143 6.382721 7.540162 39 H 8.694833 6.926224 9.576352 7.996870 9.269808 40 H 11.122577 10.212828 12.353134 11.537416 12.547653 41 H 11.112825 9.388619 12.037284 10.458564 11.743541 42 H 9.189111 8.637073 10.351236 9.863124 10.662403 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824013 8.501915 10.603454 9.386278 10.405850 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369718 3.318826 0.000000 34 H 9.909627 2.561365 1.772647 0.000000 35 H 8.162642 3.051402 4.245831 4.686477 0.000000 36 H 9.899633 2.502526 4.719787 4.512964 1.770743 37 H 8.970908 2.478216 4.894752 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454301 39 H 10.416290 4.278369 4.487961 4.651815 3.448701 40 H 13.900907 4.516140 6.118426 4.701626 6.456246 41 H 12.881496 5.765936 6.551650 6.204199 5.486988 42 H 11.963619 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154723 4.596223 5.166081 5.904496 44 H 11.431848 6.842611 4.767203 5.174685 7.102910 45 H 4.570295 6.834553 5.859153 6.894181 6.664331 46 H 4.584628 5.546046 4.577537 5.998547 3.685755 47 H 2.667699 8.937590 7.673743 8.976677 8.130997 48 H 2.667345 8.015180 6.766074 8.330121 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061473 4.608893 2.381230 0.000000 40 H 4.977982 6.181914 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206985 6.988950 4.556933 5.337569 4.233711 43 H 6.830313 5.665799 6.565461 8.234400 9.341069 44 H 7.102097 8.264602 3.738403 4.569292 6.585288 45 H 7.989400 6.769442 7.382056 9.192562 11.158762 46 H 5.410861 4.803442 4.449004 5.924445 9.460430 47 H 9.689972 8.521344 8.766929 10.624888 13.251709 48 H 7.718206 7.075933 6.508059 7.981015 11.877240 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468752 0.000000 44 H 5.468510 4.156261 9.291878 0.000000 45 H 11.550450 9.158549 2.244479 10.208099 0.000000 46 H 8.378223 8.119771 4.776444 7.796056 4.282053 47 H 13.082086 11.137506 4.688972 11.499871 2.448325 48 H 10.402005 10.321787 6.323699 9.439450 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198249157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800085903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1330 229. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000624 -0.000003274 -0.000001988 2 9 0.000000392 -0.000003345 -0.000000840 3 9 0.000000113 -0.000000001 -0.000000528 4 8 -0.000000221 0.000001397 0.000000634 5 7 -0.000000451 -0.000001740 0.000002916 6 7 0.000000307 0.000000123 -0.000001336 7 7 -0.000000895 -0.000000197 0.000003959 8 7 -0.000000925 -0.000002159 0.000004975 9 7 -0.000000462 0.000004823 0.000000395 10 6 0.000000020 -0.000000295 -0.000000017 11 6 0.000000439 -0.000000586 -0.000001794 12 6 -0.000000188 -0.000001782 0.000001327 13 6 0.000000027 -0.000000217 -0.000000136 14 6 0.000000606 0.000000995 -0.000003090 15 6 0.000000503 -0.000001025 -0.000001795 16 6 0.000000249 -0.000001747 -0.000000508 17 6 -0.000000125 0.000001400 0.000000154 18 6 0.000000284 -0.000000648 -0.000001411 19 6 0.000000281 -0.000001711 -0.000000662 20 6 -0.000000100 0.000001501 0.000000015 21 6 -0.000000613 -0.000002913 0.000003705 22 6 0.000000565 -0.000002476 -0.000001677 23 6 0.000000080 -0.000000053 -0.000000441 24 6 0.000000151 0.000000493 -0.000000975 25 6 -0.000001117 -0.000000515 0.000005235 26 6 0.000000221 -0.000000197 -0.000001054 27 6 -0.000000028 0.000002343 -0.000000561 28 6 0.000000082 0.000000885 -0.000000608 29 6 -0.000000265 0.000003457 -0.000000254 30 6 -0.000000202 0.000002724 -0.000000238 31 6 -0.000000082 0.000003950 -0.000000003 32 1 0.000000639 -0.000001813 -0.000002382 33 1 -0.000000252 -0.000001631 0.000001653 34 1 0.000000031 -0.000003185 0.000000809 35 1 0.000000429 0.000002209 -0.000002601 36 1 0.000000600 0.000001334 -0.000003188 37 1 0.000000914 0.000000724 -0.000004425 38 1 -0.000000509 0.000001407 0.000001908 39 1 -0.000000281 0.000002598 0.000000473 40 1 0.000000407 -0.000002926 -0.000001010 41 1 -0.000000236 0.000002755 0.000000246 42 1 -0.000000400 -0.000004216 0.000003114 43 1 0.000000594 -0.000003402 -0.000001670 44 1 -0.000001371 0.000000414 0.000006224 45 1 0.000000412 -0.000001615 -0.000001346 46 1 -0.000000065 0.000002884 -0.000000548 47 1 0.000000149 0.000000363 -0.000000729 48 1 -0.000000331 0.000004893 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000020 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= 9.09D-13 DEPred=-3.40D-11 R=-2.68D-02 Trust test=-2.68D-02 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.03658718D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.305510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564568 2.599847 2 9 0 -3.557522 -0.954941 1.730065 3 9 0 -6.923282 -0.957158 -1.512498 4 8 0 -0.782778 0.322818 -1.210385 5 7 0 -2.190296 1.985953 0.815391 6 7 0 1.565137 -1.041411 0.233799 7 7 0 -1.982441 2.729205 -0.292499 8 7 0 -3.806065 3.454707 0.810808 9 7 0 8.666783 0.761395 -1.745550 10 6 0 -1.503945 -0.181648 -0.113384 11 6 0 -0.863047 -1.543073 0.272764 12 6 0 -1.380791 0.813994 1.059556 13 6 0 -2.968588 -0.394124 -0.487054 14 6 0 -0.774479 -2.470810 -0.935619 15 6 0 0.493387 -1.361068 0.887101 16 6 0 -3.929601 -0.772982 0.443077 17 6 0 -3.407208 -0.213529 -1.795958 18 6 0 2.658287 -0.932649 1.062056 19 6 0 -5.260555 -0.968887 0.133991 20 6 0 -4.733963 -0.399616 -2.159409 21 6 0 -3.286086 2.421708 1.449379 22 6 0 2.398954 -1.179857 2.382900 23 6 0 -5.637169 -0.774499 -1.182759 24 6 0 3.955666 -0.572924 0.480653 25 6 0 -2.976454 3.597022 -0.247345 26 6 0 5.120970 -0.529096 1.253707 27 6 0 4.036754 -0.264987 -0.881335 28 6 0 6.332994 -0.185589 0.687559 29 6 0 5.244083 0.079143 -1.459170 30 6 0 6.400911 0.121027 -0.675740 31 6 0 7.650895 0.474473 -1.265726 32 1 0 -1.516430 -1.984725 1.025793 33 1 0 -0.338436 1.115714 1.144979 34 1 0 -1.705054 0.377095 1.998836 35 1 0 -0.101386 -2.047784 -1.676932 36 1 0 -1.756117 -2.607139 -1.386216 37 1 0 -0.393862 -3.444499 -0.632658 38 1 0 -1.026620 1.258979 -1.300829 39 1 0 -2.679432 0.074203 -2.539692 40 1 0 -5.971774 -1.258429 0.891833 41 1 0 -5.066950 -0.258644 -3.176643 42 1 0 -3.653549 1.968105 2.354582 43 1 0 3.073661 -1.158558 3.221172 44 1 0 -3.098436 4.356332 -1.001417 45 1 0 5.086146 -0.769626 2.306651 46 1 0 3.136914 -0.298974 -1.476860 47 1 0 7.227898 -0.155397 1.291803 48 1 0 5.297843 0.316133 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941259 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337408 8.666597 3.075630 4.858648 7 N 5.852351 4.488272 6.284073 2.841198 1.350203 8 N 7.008627 4.511298 5.880420 4.799397 2.183568 9 N 9.328522 12.824169 15.686231 9.474859 11.222037 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883898 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141142 6.358593 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977167 4.290670 16 C 5.210128 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606262 3.605012 2.741932 3.624602 18 C 2.533484 6.251641 9.921461 4.310582 5.664613 19 C 6.520859 2.334089 2.340026 4.850395 4.315307 20 C 7.351502 4.101269 2.349992 4.127277 4.583733 21 C 5.785915 3.399151 5.780886 4.212628 1.338873 22 C 1.710330 5.996364 10.105829 5.029230 5.791429 23 C 7.462256 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625940 11.066697 5.110266 6.665789 25 C 6.972080 4.996815 6.157809 4.057101 2.083985 26 C 4.692452 8.701981 12.365238 6.453817 7.744172 27 C 4.963107 8.060302 10.999993 4.866383 6.835332 28 C 6.063484 9.975019 13.459732 7.382065 8.796499 29 C 6.277297 9.418535 12.211533 6.036914 8.004970 30 C 6.748448 10.301262 13.393908 7.206384 8.916853 31 C 8.171240 11.689593 14.646402 8.435218 10.171758 32 H 2.788483 2.392176 6.060764 3.295982 4.032945 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974616 6.910482 2.510322 5.181337 36 H 4.820728 3.960558 5.425677 3.092403 5.111954 37 H 3.909471 4.667879 7.042322 3.831149 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938879 2.573587 2.603255 5.817675 4.983115 41 H 8.298858 5.180636 2.589067 4.749568 5.408298 42 H 5.648145 2.990559 5.848301 4.863875 2.123803 43 H 2.442527 6.799811 11.062868 6.058490 6.586727 44 H 7.925322 5.990107 6.566873 4.655660 3.121571 45 H 4.421454 8.664859 12.603468 6.928726 7.922353 46 H 4.892311 7.451854 10.081766 3.977641 6.233335 47 H 6.760438 10.823891 14.448626 8.405984 9.670301 48 H 7.097880 9.900852 12.327848 6.218343 8.362475 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028359 2.251498 0.000000 9 N 7.589552 10.926555 13.013870 0.000000 10 C 3.206087 2.955353 4.401928 10.343935 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578114 2.420345 3.594050 10.431928 1.543457 13 C 4.636084 3.281085 4.147206 11.760139 1.526418 14 C 2.980692 5.377075 6.881299 10.012021 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074042 4.245450 12.876850 2.557954 17 C 5.434107 3.598615 4.517773 12.113392 2.540567 18 C 1.375796 6.064681 7.816641 6.845031 4.389743 19 C 6.826807 4.960222 4.705508 14.159706 3.846174 20 C 6.768900 4.565714 4.953684 13.457311 3.829718 21 C 6.083191 2.197313 1.321075 12.483400 3.520756 22 C 2.309340 6.452530 7.902715 7.752305 4.739248 23 C 7.345141 5.140578 5.021298 14.397178 4.310287 24 C 2.448478 6.838343 8.750730 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076852 4.057656 26 C 3.734518 7.966538 9.785642 4.820134 6.773415 27 C 2.820505 6.748528 8.843601 4.820528 5.594286 28 C 4.865263 8.865833 10.773460 3.501909 7.877762 29 C 4.201955 7.785025 9.922319 3.501764 6.885858 30 C 5.056010 8.788064 10.840001 2.586259 7.930612 31 C 6.448482 9.941436 12.018973 1.159561 9.250377 32 H 3.318608 4.916930 5.905596 10.905015 2.132831 33 H 3.017785 2.715226 4.196071 9.464389 2.150590 34 H 3.977647 3.295389 3.911183 11.033726 2.194109 35 H 2.727816 5.317391 7.084554 9.207441 2.809683 36 H 4.013313 5.451973 6.765736 10.959607 2.750763 37 H 3.219201 6.383879 7.831077 10.051038 3.485416 38 H 3.789998 2.022842 4.123778 9.716349 1.926985 39 H 5.191649 3.547493 4.891110 11.394713 2.708173 40 H 7.568695 5.763562 5.187535 15.010757 4.704403 41 H 7.498562 5.172981 5.592725 13.845719 4.699414 42 H 6.386673 3.221632 2.148601 13.040621 3.915749 43 H 3.348696 7.281810 8.626859 7.722536 5.747007 44 H 7.239497 2.096557 2.144253 12.324678 4.891244 45 H 4.094885 8.304356 9.957608 5.620082 7.044969 46 H 2.438862 6.064683 8.217573 5.637022 4.838430 47 H 5.828486 9.780659 11.619490 3.483735 8.844225 48 H 4.828515 7.984418 10.186843 3.483564 7.229433 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839038 4.483951 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659972 4.400560 5.861013 4.259170 2.213808 19 C 4.437006 4.368970 2.443186 4.850228 5.816255 20 C 4.712425 4.803993 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432126 5.994425 5.376800 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155997 6.497084 24 C 4.919797 5.544046 6.993834 5.289808 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148078 6.641873 8.275833 6.581772 4.716047 27 C 5.193602 5.855003 7.017617 5.293068 4.109040 28 C 7.334700 7.787170 9.377772 7.640230 5.960082 29 C 6.551964 7.125514 8.283535 6.557398 5.490748 30 C 7.512256 8.002897 9.385547 7.633570 6.287919 31 C 8.883955 9.332393 10.683361 8.931438 7.696350 32 H 1.090422 2.802207 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893259 4.193753 3.015014 35 H 2.153178 4.161132 3.517279 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736591 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641039 6.465977 41 H 5.587573 5.716967 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758216 6.230444 5.516699 43 H 4.933420 5.329698 7.130502 5.814559 3.485213 44 H 6.436108 4.443655 4.779985 7.212141 7.011160 45 H 6.334652 6.773800 8.533728 6.910374 4.843383 46 H 4.539676 5.299223 6.185946 4.506530 3.701972 47 H 8.272091 8.666210 10.353243 8.623259 6.853544 48 H 7.011936 7.589921 8.540381 6.864738 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743561 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182268 6.836469 4.138225 4.804120 22 C 6.631671 7.218598 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887893 7.715182 1.466500 9.231234 9.083480 25 C 4.525716 4.135704 7.347296 5.119575 4.766334 26 C 9.090073 9.062552 2.502876 10.450992 10.430044 27 C 8.091658 7.500116 2.474411 9.379035 8.864371 28 C 10.282297 10.051874 3.768529 11.633157 11.429285 29 C 9.407504 8.662789 3.750553 10.676326 10.014038 30 C 10.429309 9.877551 4.258803 11.740245 11.245344 31 C 11.772172 11.092165 5.685481 13.067058 12.447787 32 H 2.762475 3.830725 4.305397 3.980666 4.796937 33 H 4.117803 4.453466 3.630842 5.440120 5.704021 34 H 2.948164 4.200789 4.650993 4.234489 5.202746 35 H 4.557937 3.782475 4.044920 5.573193 4.940649 36 H 3.381490 2.936555 5.318357 4.156438 3.786628 37 H 4.560225 4.568663 4.300821 5.513719 5.517133 38 H 3.949350 2.842644 4.895407 4.994826 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353150 4.695444 7.065711 4.017389 5.210519 43 H 7.544014 8.250232 2.210283 8.889646 9.512394 44 H 5.393260 4.648684 8.085240 5.858486 5.160904 45 H 9.206335 9.448688 2.733146 10.574231 10.794310 46 H 7.338015 6.552454 2.660211 8.576777 7.901057 47 H 11.206762 11.074436 4.640932 12.568363 12.452174 48 H 9.750047 8.750482 4.615133 10.960450 10.063480 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761458 8.800995 0.000000 24 C 7.896153 2.531850 9.738072 0.000000 25 C 2.087128 7.657138 5.202364 8.122359 0.000000 26 C 8.912022 3.017936 11.033319 1.399095 9.211204 27 C 8.140918 3.764918 9.692019 1.398718 8.031323 28 C 9.995252 4.397661 12.129703 2.417545 10.091977 29 C 9.311878 4.943819 10.918185 2.418290 9.023371 30 C 10.180727 5.202235 12.081987 2.792497 10.010047 31 C 11.435956 6.605465 13.346889 4.219194 11.123307 32 H 4.767364 4.221349 4.829372 5.677517 5.908337 33 H 3.238352 3.780925 6.088336 4.661774 3.880025 34 H 2.642349 4.406187 5.187508 5.937270 4.126707 35 H 6.316051 4.846363 5.701785 4.825977 6.494118 36 H 5.972496 5.788608 4.296804 6.344107 6.424785 37 H 6.863835 4.692762 5.909634 5.329522 7.510077 38 H 3.744433 5.590379 5.040449 5.599351 3.221510 39 H 4.668136 7.182937 3.363000 7.318865 4.213470 40 H 4.589901 8.502854 2.156405 9.959571 5.817651 41 H 5.635233 9.353977 2.137014 9.740749 5.274194 42 H 1.077115 6.822261 4.895856 8.238239 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440973 44 H 3.128000 8.504368 5.727432 8.732380 1.077059 45 H 9.000767 2.719394 11.276767 2.156605 9.518194 46 H 7.564385 4.027194 8.791880 2.139453 7.352807 47 H 10.826364 5.055563 13.115513 3.397027 10.980821 48 H 9.685482 5.882180 11.069346 3.398071 9.184561 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118210 8.060071 7.492606 8.367419 33 H 5.702835 5.015433 6.812532 6.246646 7.051470 34 H 6.926111 6.455697 8.163717 7.767696 8.539650 35 H 6.178030 4.575537 7.103508 5.757194 6.927192 36 H 7.653873 6.268806 8.694720 7.498283 8.630456 37 H 6.517002 5.459074 7.590392 6.699672 7.673577 38 H 6.893166 5.304357 7.759148 6.382696 7.540153 39 H 8.694833 6.926208 9.576349 7.996853 9.269798 40 H 11.122582 10.212819 12.353138 11.537407 12.547650 41 H 11.112824 9.388605 12.037280 10.458548 11.743531 42 H 9.189130 8.637049 10.351250 9.863100 10.662397 43 H 2.908370 4.307735 4.241357 5.305491 5.281464 44 H 9.824033 8.501879 10.603469 9.386241 10.405839 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369713 3.318825 0.000000 34 H 9.909624 2.561364 1.772647 0.000000 35 H 8.162642 3.051402 4.245832 4.686477 0.000000 36 H 9.899632 2.502526 4.719788 4.512963 1.770743 37 H 8.970910 2.478217 4.894752 4.821676 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454301 39 H 10.416279 4.278369 4.487962 4.651816 3.448697 40 H 13.900903 4.516142 6.118426 4.701626 6.456244 41 H 12.881485 5.765936 6.551651 6.204200 5.486983 42 H 11.963612 4.685917 3.630383 2.540570 6.708079 43 H 6.614387 5.154724 4.596226 5.166087 5.904495 44 H 11.431833 6.842611 4.767203 5.174685 7.102910 45 H 4.570296 6.834550 5.859187 6.894209 6.664316 46 H 4.584629 5.546048 4.577493 5.998516 3.685777 47 H 2.667699 8.937588 7.673766 8.976697 8.130985 48 H 2.667345 8.015181 6.766040 8.330096 5.952885 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061472 4.608891 2.381231 0.000000 40 H 4.977980 6.181915 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206986 6.988951 4.556934 5.337573 4.233713 43 H 6.830312 5.665796 6.565461 8.234399 9.341075 44 H 7.102099 8.264603 3.738404 4.569297 6.585287 45 H 7.989385 6.769414 7.382077 9.192567 11.158773 46 H 5.410878 4.803476 4.448958 5.924420 9.460415 47 H 9.689961 8.521324 8.766942 10.624889 13.251717 48 H 7.718219 7.075958 6.508021 7.980991 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392855 7.468758 0.000000 44 H 5.468515 4.156261 9.291881 0.000000 45 H 11.550454 9.158588 2.244485 10.208141 0.000000 46 H 8.378203 8.119728 4.776441 7.795994 4.282053 47 H 13.082086 11.137533 4.688975 11.499902 2.448325 48 H 10.401984 10.321749 6.323697 9.439390 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199359686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801196448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000709 -0.000003276 -0.000002056 2 9 0.000000412 -0.000003349 -0.000000807 3 9 0.000000147 0.000000008 -0.000000508 4 8 -0.000000239 0.000001373 0.000000617 5 7 -0.000000494 -0.000001737 0.000002930 6 7 0.000000391 0.000000157 -0.000001453 7 7 -0.000000779 -0.000000157 0.000003996 8 7 -0.000000971 -0.000002196 0.000005076 9 7 -0.000000473 0.000004792 0.000000401 10 6 0.000000034 -0.000000305 0.000000027 11 6 0.000000398 -0.000000562 -0.000001859 12 6 -0.000000211 -0.000001796 0.000001340 13 6 0.000000060 -0.000000212 -0.000000152 14 6 0.000000610 0.000000976 -0.000003121 15 6 0.000000339 -0.000001058 -0.000001639 16 6 0.000000158 -0.000001755 -0.000000547 17 6 -0.000000121 0.000001406 0.000000157 18 6 0.000000383 -0.000000671 -0.000001248 19 6 0.000000303 -0.000001707 -0.000000697 20 6 -0.000000147 0.000001489 0.000000047 21 6 -0.000000614 -0.000002896 0.000003673 22 6 0.000000525 -0.000002459 -0.000001676 23 6 0.000000086 -0.000000066 -0.000000421 24 6 0.000000229 0.000000498 -0.000000961 25 6 -0.000001135 -0.000000587 0.000005192 26 6 0.000000144 -0.000000181 -0.000001073 27 6 -0.000000065 0.000002301 -0.000000522 28 6 0.000000027 0.000000871 -0.000000419 29 6 -0.000000376 0.000003422 -0.000000356 30 6 -0.000000218 0.000002715 -0.000000239 31 6 0.000000078 0.000004028 -0.000000085 32 1 0.000000649 -0.000001816 -0.000002372 33 1 -0.000000244 -0.000001635 0.000001653 34 1 0.000000042 -0.000003172 0.000000772 35 1 0.000000420 0.000002204 -0.000002588 36 1 0.000000608 0.000001335 -0.000003183 37 1 0.000000912 0.000000725 -0.000004422 38 1 -0.000000516 0.000001440 0.000001907 39 1 -0.000000270 0.000002612 0.000000472 40 1 0.000000417 -0.000002929 -0.000001022 41 1 -0.000000236 0.000002766 0.000000234 42 1 -0.000000386 -0.000004191 0.000003084 43 1 0.000000562 -0.000003395 -0.000001725 44 1 -0.000001376 0.000000438 0.000006202 45 1 0.000000417 -0.000001567 -0.000001373 46 1 -0.000000049 0.000002851 -0.000000563 47 1 0.000000169 0.000000405 -0.000000726 48 1 -0.000000307 0.000004861 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000049 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.00D-11 DEPred=-4.31D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-5.06228207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -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 0.000438 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.778583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564554 2.599832 2 9 0 -3.557519 -0.954978 1.730054 3 9 0 -6.923283 -0.957154 -1.512504 4 8 0 -0.782785 0.322848 -1.210377 5 7 0 -2.190312 1.985948 0.815420 6 7 0 1.565144 -1.041407 0.233784 7 7 0 -1.982459 2.729217 -0.292459 8 7 0 -3.806094 3.454687 0.810850 9 7 0 8.666813 0.761333 -1.745549 10 6 0 -1.503949 -0.181638 -0.113383 11 6 0 -0.863043 -1.543064 0.272745 12 6 0 -1.380802 0.813989 1.059570 13 6 0 -2.968591 -0.394116 -0.487055 14 6 0 -0.774471 -2.470784 -0.935651 15 6 0 0.493390 -1.361060 0.887084 16 6 0 -3.929600 -0.772998 0.443070 17 6 0 -3.407214 -0.213498 -1.795956 18 6 0 2.658291 -0.932640 1.062045 19 6 0 -5.260553 -0.968905 0.133982 20 6 0 -4.733969 -0.399586 -2.159408 21 6 0 -3.286109 2.421685 1.449410 22 6 0 2.398952 -1.179841 2.382890 23 6 0 -5.637171 -0.774494 -1.182764 24 6 0 3.955674 -0.572924 0.480645 25 6 0 -2.976480 3.597023 -0.247297 26 6 0 5.120954 -0.528988 1.253727 27 6 0 4.036790 -0.265107 -0.881369 28 6 0 6.332984 -0.185496 0.687583 29 6 0 5.244126 0.079007 -1.459201 30 6 0 6.400931 0.120996 -0.675744 31 6 0 7.650920 0.474426 -1.265727 32 1 0 -1.516423 -1.984730 1.025769 33 1 0 -0.338448 1.115713 1.144999 34 1 0 -1.705064 0.377075 1.998844 35 1 0 -0.101379 -2.047745 -1.676958 36 1 0 -1.756109 -2.607110 -1.386250 37 1 0 -0.393851 -3.444475 -0.632703 38 1 0 -1.026631 1.259009 -1.300808 39 1 0 -2.679442 0.074254 -2.539684 40 1 0 -5.971770 -1.258466 0.891819 41 1 0 -5.066959 -0.258596 -3.176639 42 1 0 -3.653570 1.968067 2.354606 43 1 0 3.073656 -1.158545 3.221163 44 1 0 -3.098466 4.356342 -1.001360 45 1 0 5.086109 -0.769415 2.306695 46 1 0 3.136969 -0.299174 -1.476916 47 1 0 7.227870 -0.155219 1.291849 48 1 0 5.297907 0.315901 -2.511893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433262 0.000000 3 F 8.723981 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941237 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666603 3.075641 4.858664 7 N 5.852328 4.488281 6.284073 2.841197 1.350203 8 N 7.008606 4.511306 5.880407 4.799393 2.183568 9 N 9.328523 12.824189 15.686255 9.474892 11.222094 10 C 3.786702 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543423 2.883902 6.361730 2.398230 1.445130 13 C 4.970079 2.361563 4.124093 2.411427 2.822563 14 C 3.954067 4.141135 6.358594 2.807120 4.993326 15 C 1.743285 4.157567 7.805652 2.977166 4.290671 16 C 5.210118 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251641 9.921464 4.310586 5.664620 19 C 6.520851 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583728 21 C 5.785894 3.399159 5.780876 4.212626 1.338873 22 C 1.710329 5.996357 10.105827 5.029224 5.791417 23 C 7.462250 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066705 5.110279 6.665810 25 C 6.972057 4.996823 6.157802 4.057098 2.083985 26 C 4.692450 8.701968 12.365234 6.453803 7.744135 27 C 4.963109 8.060334 11.000021 4.866441 6.835432 28 C 6.063482 9.975013 13.459734 7.382061 8.796481 29 C 6.277299 9.418568 12.211564 6.036971 8.005072 30 C 6.748449 10.301277 13.393926 7.206411 8.916897 31 C 8.171241 11.689611 14.646423 8.435249 10.171810 32 H 2.788484 2.392170 6.060765 3.295981 4.032946 33 H 3.236938 3.872011 7.397239 2.524652 2.072518 34 H 3.184639 2.297434 6.429583 3.339557 2.055341 35 H 4.386744 4.974613 6.910485 2.510324 5.181338 36 H 4.820734 3.960551 5.425678 3.092401 5.111952 37 H 3.909487 4.667870 7.042322 3.831149 5.900324 38 H 5.131467 4.526948 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892370 40 H 6.938871 2.573587 2.603255 5.817676 4.983120 41 H 8.298854 5.180637 2.589067 4.749569 5.408291 42 H 5.648126 2.990567 5.848289 4.863873 2.123803 43 H 2.442526 6.799803 11.062863 6.058483 6.586713 44 H 7.925299 5.990115 6.566866 4.655656 3.121571 45 H 4.421451 8.664828 12.603452 6.928690 7.922260 46 H 4.892317 7.451906 10.081809 3.977741 6.233498 47 H 6.760435 10.823874 14.448620 8.405967 9.670249 48 H 7.097883 9.900900 12.327892 6.218425 8.362624 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028376 2.251498 0.000000 9 N 7.589555 10.926620 13.013944 0.000000 10 C 3.206097 2.955353 4.401924 10.343963 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578130 2.420345 3.594049 10.431972 1.543457 13 C 4.636092 3.281087 4.147199 11.760166 1.526418 14 C 2.980687 5.377075 6.881294 10.012011 2.539380 15 C 1.295235 4.924583 6.456222 8.845346 2.526131 16 C 5.505275 4.074048 4.245449 12.876873 2.557954 17 C 5.434116 3.598610 4.517756 12.113421 2.540567 18 C 1.375797 6.064687 7.816649 6.845033 4.389747 19 C 6.826811 4.960227 4.705504 14.159728 3.846174 20 C 6.768909 4.565710 4.953665 13.457339 3.829719 21 C 6.083207 2.197313 1.321075 12.483464 3.520754 22 C 2.309340 6.452517 7.902705 7.752306 4.739243 23 C 7.345147 5.140578 5.021286 14.397203 4.310287 24 C 2.448479 6.838365 8.750756 5.378756 5.505766 25 C 6.509441 1.320305 1.352107 12.076928 4.057654 26 C 3.734521 7.966497 9.785602 4.820135 6.773403 27 C 2.820504 6.748640 8.843716 4.820529 5.594333 28 C 4.865266 8.865812 10.773441 3.501910 7.877758 29 C 4.201956 7.785141 9.922440 3.501764 6.885904 30 C 5.056012 8.788114 10.840056 2.586259 7.930634 31 C 6.448485 9.941496 12.019040 1.159561 9.250403 32 H 3.318607 4.916931 5.905595 10.905015 2.132831 33 H 3.017804 2.715225 4.196073 9.464438 2.150590 34 H 3.977661 3.295388 3.911183 11.033765 2.194109 35 H 2.727811 5.317392 7.084551 9.207433 2.809684 36 H 4.013309 5.451971 6.765728 10.959598 2.750761 37 H 3.219192 6.383879 7.831072 10.051014 3.485415 38 H 3.790011 2.022841 4.123774 9.716395 1.926985 39 H 5.191660 3.547483 4.891089 11.394745 2.708173 40 H 7.568698 5.763569 5.187535 15.010777 4.704404 41 H 7.498571 5.172974 5.592702 13.845749 4.699414 42 H 6.386689 3.221632 2.148601 13.040680 3.915747 43 H 3.348695 7.281794 8.626847 7.722536 5.747001 44 H 7.239512 2.096557 2.144254 12.324760 4.891242 45 H 4.094891 8.304256 9.957503 5.620081 7.044936 46 H 2.438860 6.064869 8.217753 5.637022 4.838507 47 H 5.828490 9.780601 11.619430 3.483736 8.844209 48 H 4.828515 7.984592 10.187023 3.483565 7.229498 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483951 17 C 3.538372 3.649124 1.392204 3.573066 4.871378 18 C 3.659973 4.400566 5.861017 4.259170 2.213809 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712428 4.803990 2.431738 4.633041 6.126241 21 C 4.793227 2.523263 3.432121 5.994422 5.376801 22 C 3.901955 4.473596 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155998 6.497085 24 C 4.919799 5.544064 6.993844 5.289805 3.574039 25 C 5.581895 3.464011 3.998341 6.491606 6.157062 26 C 6.148081 6.641846 8.275824 6.581792 4.716049 27 C 5.193604 5.855083 7.017656 5.293033 4.109041 28 C 7.334704 7.787158 9.377771 7.640245 5.960084 29 C 6.551966 7.125593 8.283576 6.557366 5.490750 30 C 7.512260 8.002932 9.385568 7.633562 6.287922 31 C 8.883960 9.332434 10.683385 8.931430 7.696353 32 H 1.090422 2.802208 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893256 4.193753 3.015017 35 H 2.153178 4.161134 3.517280 1.086992 2.720220 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727191 38 H 3.217832 2.427934 2.676980 3.756099 3.736590 39 H 3.718169 3.897218 2.125150 3.560766 4.885666 40 H 5.153963 5.039861 3.415769 5.641035 6.465976 41 H 5.587577 5.716963 3.413997 5.323650 6.974723 42 H 4.944617 2.859107 3.758211 6.230442 5.516702 43 H 4.933419 5.329687 7.130497 5.814564 3.485212 44 H 6.436105 4.443655 4.779982 7.212137 7.011159 45 H 6.334658 6.773730 8.533702 6.910416 4.843387 46 H 4.539677 5.299353 6.186008 4.506464 3.701973 47 H 8.272095 8.666172 10.353231 8.623286 6.853546 48 H 7.011937 7.590032 8.540438 6.864687 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743566 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081300 2.420960 0.000000 21 C 3.410689 4.182255 6.836478 4.138222 4.804106 22 C 6.631666 7.218596 1.368574 7.985618 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887901 7.715194 1.466500 9.231241 9.083491 25 C 4.525718 4.135691 7.347303 5.119576 4.766320 26 C 9.090063 9.062547 2.502876 10.450984 10.430041 27 C 8.091691 7.500156 2.474413 9.379065 8.864406 28 C 10.282294 10.051875 3.768530 11.633155 11.429288 29 C 9.407539 8.662831 3.750554 10.676358 10.014076 30 C 10.429326 9.877574 4.258804 11.740262 11.245366 31 C 11.772192 11.092192 5.685482 13.067078 12.447813 32 H 2.762473 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630850 5.440120 5.704020 34 H 2.948163 4.200785 4.651001 4.234487 5.202742 35 H 4.557935 3.782482 4.044919 5.573193 4.940656 36 H 3.381485 2.936560 5.318357 4.156435 3.786633 37 H 4.560220 4.568668 4.300821 5.513714 5.517138 38 H 3.949353 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517490 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402912 41 H 3.828901 2.159415 8.837435 3.391493 1.079592 42 H 3.353148 4.695432 7.065720 4.017384 5.210505 43 H 7.544007 8.250228 2.210283 8.889640 9.512390 44 H 5.393263 4.648671 8.085247 5.858487 5.160890 45 H 9.206308 9.448667 2.733147 10.574209 10.794293 46 H 7.338069 6.552515 2.660213 8.576824 7.901110 47 H 11.206749 11.074427 4.640932 12.568351 12.452167 48 H 9.750097 8.750541 4.615134 10.960495 10.063533 21 22 23 24 25 21 C 0.000000 22 C 6.794283 0.000000 23 C 4.761449 8.800992 0.000000 24 C 7.896176 2.531850 9.738081 0.000000 25 C 2.087128 7.657126 5.202358 8.122383 0.000000 26 C 8.911985 3.017932 11.033314 1.399095 9.211161 27 C 8.141021 3.764922 9.692050 1.398718 8.031442 28 C 9.995234 4.397658 12.129704 2.417546 10.091956 29 C 9.311985 4.943822 10.918218 2.418290 9.023498 30 C 10.180775 5.202235 12.082006 2.792498 10.010103 31 C 11.436013 6.605466 13.346912 4.219195 11.123375 32 H 4.767364 4.221348 4.829374 5.677517 5.908336 33 H 3.238353 3.780912 6.088336 4.661796 3.880026 34 H 2.642349 4.406180 5.187505 5.937287 4.126707 35 H 6.316050 4.846367 5.701788 4.825974 6.494116 36 H 5.972491 5.788612 4.296805 6.344105 6.424779 37 H 6.863832 4.692772 5.909634 5.329514 7.510074 38 H 3.744430 5.590369 5.040451 5.599367 3.221507 39 H 4.668121 7.182935 3.363000 7.318878 4.213451 40 H 4.589901 8.502849 2.156405 9.959577 5.817655 41 H 5.635216 9.353976 2.137014 9.740761 5.274176 42 H 1.077115 6.822254 4.895845 8.238262 3.143541 43 H 7.510244 1.076282 9.768346 2.937915 8.440959 44 H 3.128000 8.504355 5.727425 8.732404 1.077059 45 H 9.000671 2.719387 11.276749 2.156606 9.518088 46 H 7.564548 4.027200 8.791927 2.139454 7.352998 47 H 10.826311 5.055558 13.115505 3.397028 10.980758 48 H 9.685638 5.882184 11.069393 3.398071 9.184750 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492603 8.367420 33 H 5.702801 5.015530 6.812516 6.246739 7.051510 34 H 6.926086 6.455766 8.163706 7.767764 8.539681 35 H 6.178050 4.575501 7.103524 5.757162 6.927186 36 H 7.653892 6.268776 8.694734 7.498255 8.630450 37 H 6.517036 5.459011 7.590415 6.699612 7.673559 38 H 6.893141 5.304441 7.759138 6.382780 7.540189 39 H 8.694829 6.926251 9.576353 7.996898 9.269823 40 H 11.122574 10.212847 12.353135 11.537437 12.547665 41 H 11.112823 9.388639 12.037285 10.458586 11.743554 42 H 9.189097 8.637143 10.351235 9.863198 10.662443 43 H 2.908363 4.307740 4.241352 5.305495 5.281464 44 H 9.823988 8.502004 10.603446 9.386376 10.405898 45 H 1.080629 3.393986 2.125366 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369759 3.318824 0.000000 34 H 9.909659 2.561364 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502527 4.719787 4.512962 1.770743 37 H 8.970889 2.478216 4.894754 4.821677 1.768294 38 H 8.713019 4.021778 2.544818 3.482209 3.454302 39 H 10.416309 4.278374 4.487960 4.651812 3.448707 40 H 13.900921 4.516140 6.118427 4.701625 6.456242 41 H 12.881512 5.765941 6.551648 6.204195 5.486992 42 H 11.963666 4.685917 3.630385 2.540571 6.708079 43 H 6.614388 5.154722 4.596212 5.166077 5.904499 44 H 11.431906 6.842610 4.767204 5.174684 7.102907 45 H 4.570295 6.834558 5.859100 6.894145 6.664356 46 H 4.584628 5.546042 4.577648 5.998625 3.685704 47 H 2.667700 8.937593 7.673721 8.976663 8.131012 48 H 2.667346 8.015176 6.766170 8.330191 5.952834 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792655 0.000000 39 H 3.061481 4.608900 2.381227 0.000000 40 H 4.977975 6.181908 5.966548 4.938703 0.000000 41 H 4.436523 6.201562 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337559 4.233711 43 H 6.830316 5.665807 6.565450 8.234396 9.341068 44 H 7.102093 8.264599 3.738401 4.569278 6.585292 45 H 7.989424 6.769488 7.382016 9.192548 11.158751 46 H 5.410822 4.803364 4.449102 5.924488 9.460458 47 H 9.689987 8.521369 8.766909 10.624882 13.251704 48 H 7.718173 7.075867 6.508145 7.981056 11.877268 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392853 7.468748 0.000000 44 H 5.468496 4.156261 9.291866 0.000000 45 H 11.550440 9.158498 2.244469 10.208030 0.000000 46 H 8.378253 8.119875 4.776449 7.796193 4.282053 47 H 13.082082 11.137483 4.688966 11.499835 2.448324 48 H 10.402037 10.321890 6.323703 9.439595 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191026488 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792863229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003141 -0.000001945 2 9 0.000000406 -0.000003345 -0.000000791 3 9 0.000000075 -0.000000003 -0.000000563 4 8 -0.000000216 0.000001360 0.000000640 5 7 -0.000000681 -0.000001687 0.000003101 6 7 0.000000149 0.000000107 -0.000001431 7 7 -0.000000908 -0.000000276 0.000003820 8 7 -0.000000915 -0.000002236 0.000005127 9 7 -0.000000369 0.000004868 0.000000370 10 6 -0.000000010 -0.000000282 0.000000064 11 6 0.000000507 -0.000000731 -0.000001910 12 6 -0.000000070 -0.000001877 0.000001365 13 6 0.000000073 -0.000000228 -0.000000016 14 6 0.000000595 0.000001088 -0.000003027 15 6 0.000000533 -0.000001078 -0.000001818 16 6 0.000000313 -0.000001693 -0.000000640 17 6 -0.000000176 0.000001398 0.000000081 18 6 0.000000364 -0.000000564 -0.000001374 19 6 0.000000155 -0.000001721 -0.000000753 20 6 -0.000000050 0.000001516 -0.000000007 21 6 -0.000000621 -0.000002888 0.000003630 22 6 0.000000482 -0.000002602 -0.000001646 23 6 0.000000137 -0.000000077 -0.000000269 24 6 0.000000162 0.000000527 -0.000001041 25 6 -0.000001029 -0.000000416 0.000005182 26 6 0.000000243 -0.000000205 -0.000001012 27 6 0.000000001 0.000002342 -0.000000514 28 6 0.000000152 0.000000958 -0.000000875 29 6 -0.000000039 0.000003491 -0.000000205 30 6 -0.000000097 0.000002772 -0.000000245 31 6 -0.000000496 0.000003785 0.000000165 32 1 0.000000609 -0.000001802 -0.000002370 33 1 -0.000000251 -0.000001621 0.000001638 34 1 0.000000048 -0.000003141 0.000000801 35 1 0.000000407 0.000002194 -0.000002589 36 1 0.000000603 0.000001324 -0.000003192 37 1 0.000000923 0.000000726 -0.000004431 38 1 -0.000000498 0.000001448 0.000001886 39 1 -0.000000279 0.000002598 0.000000458 40 1 0.000000438 -0.000002924 -0.000001004 41 1 -0.000000232 0.000002753 0.000000246 42 1 -0.000000375 -0.000004224 0.000003011 43 1 0.000000623 -0.000003434 -0.000001654 44 1 -0.000001391 0.000000438 0.000006212 45 1 0.000000387 -0.000001622 -0.000001333 46 1 -0.000000092 0.000002887 -0.000000556 47 1 0.000000116 0.000000352 -0.000000724 48 1 -0.000000356 0.000004884 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000038 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= -2.23D-11 DEPred=-3.78D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.25274043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Quartic linear search produced a step of -0.29803. 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 -0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 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-0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.597645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564556 2.599836 2 9 0 -3.557520 -0.954967 1.730057 3 9 0 -6.923282 -0.957158 -1.512503 4 8 0 -0.782784 0.322841 -1.210379 5 7 0 -2.190309 1.985949 0.815412 6 7 0 1.565142 -1.041407 0.233788 7 7 0 -1.982456 2.729214 -0.292470 8 7 0 -3.806087 3.454694 0.810839 9 7 0 8.666806 0.761348 -1.745549 10 6 0 -1.503948 -0.181640 -0.113384 11 6 0 -0.863044 -1.543066 0.272750 12 6 0 -1.380799 0.813992 1.059566 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470790 -0.935642 15 6 0 0.493390 -1.361061 0.887089 16 6 0 -3.929600 -0.772993 0.443072 17 6 0 -3.407212 -0.213507 -1.795957 18 6 0 2.658290 -0.932642 1.062048 19 6 0 -5.260553 -0.968900 0.133984 20 6 0 -4.733967 -0.399596 -2.159408 21 6 0 -3.286103 2.421692 1.449402 22 6 0 2.398952 -1.179845 2.382892 23 6 0 -5.637170 -0.774497 -1.182763 24 6 0 3.955672 -0.572924 0.480647 25 6 0 -2.976474 3.597024 -0.247310 26 6 0 5.120959 -0.529020 1.253721 27 6 0 4.036780 -0.265072 -0.881359 28 6 0 6.332987 -0.185524 0.687576 29 6 0 5.244114 0.079046 -1.459192 30 6 0 6.400926 0.121004 -0.675743 31 6 0 7.650914 0.474437 -1.265727 32 1 0 -1.516425 -1.984728 1.025776 33 1 0 -0.338445 1.115715 1.144993 34 1 0 -1.705061 0.377082 1.998842 35 1 0 -0.101382 -2.047755 -1.676951 36 1 0 -1.756111 -2.607118 -1.386239 37 1 0 -0.393853 -3.444481 -0.632690 38 1 0 -1.026628 1.259001 -1.300814 39 1 0 -2.679439 0.074238 -2.539687 40 1 0 -5.971771 -1.258456 0.891823 41 1 0 -5.066956 -0.258612 -3.176641 42 1 0 -3.653565 1.968078 2.354599 43 1 0 3.073658 -1.158549 3.221165 44 1 0 -3.098459 4.356341 -1.001375 45 1 0 5.086119 -0.769476 2.306682 46 1 0 3.136954 -0.299115 -1.476900 47 1 0 7.227879 -0.155272 1.291836 48 1 0 5.297889 0.315968 -2.511879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941244 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666601 3.075638 4.858661 7 N 5.852335 4.488278 6.284074 2.841198 1.350203 8 N 7.008612 4.511304 5.880413 4.799395 2.183568 9 N 9.328523 12.824184 15.686249 9.474884 11.222081 10 C 3.786705 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543429 2.883901 6.361731 2.398230 1.445131 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141137 6.358593 2.807120 4.993326 15 C 1.743286 4.157568 7.805652 2.977166 4.290671 16 C 5.210121 1.351995 3.580547 3.719840 3.282611 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251642 9.921463 4.310586 5.664619 19 C 6.520853 2.334088 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399156 5.780880 4.212627 1.338873 22 C 1.710329 5.996359 10.105827 5.029226 5.791422 23 C 7.462251 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625944 11.066703 5.110276 6.665806 25 C 6.972064 4.996821 6.157806 4.057099 2.083985 26 C 4.692450 8.701972 12.365235 6.453808 7.744148 27 C 4.963109 8.060325 11.000013 4.866425 6.835405 28 C 6.063482 9.975015 13.459734 7.382063 8.796488 29 C 6.277298 9.418559 12.211556 6.036956 8.005045 30 C 6.748449 10.301273 13.393921 7.206404 8.916887 31 C 8.171240 11.689607 14.646418 8.435242 10.171798 32 H 2.788483 2.392172 6.060764 3.295981 4.032946 33 H 3.236946 3.872010 7.397240 2.524652 2.072518 34 H 3.184644 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974613 6.910482 2.510322 5.181337 36 H 4.820732 3.960553 5.425677 3.092402 5.111953 37 H 3.909482 4.667874 7.042322 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938873 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180636 2.589067 4.749569 5.408293 42 H 5.648132 2.990563 5.848293 4.863874 2.123803 43 H 2.442527 6.799806 11.062865 6.058485 6.586719 44 H 7.925306 5.990113 6.566871 4.655659 3.121571 45 H 4.421451 8.664837 12.603456 6.928701 7.922289 46 H 4.892315 7.451892 10.081797 3.977713 6.233453 47 H 6.760435 10.823879 14.448622 8.405973 9.670267 48 H 7.097882 9.900887 12.327880 6.218402 8.362584 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926605 13.013926 0.000000 10 C 3.206095 2.955353 4.401926 10.343956 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578126 2.420345 3.594050 10.431961 1.543457 13 C 4.636089 3.281086 4.147202 11.760159 1.526418 14 C 2.980688 5.377075 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876867 2.557954 17 C 5.434113 3.598613 4.517763 12.113414 2.540567 18 C 1.375797 6.064687 7.816648 6.845032 4.389746 19 C 6.826810 4.960226 4.705507 14.159722 3.846174 20 C 6.768906 4.565712 4.953673 13.457332 3.829719 21 C 6.083203 2.197313 1.321075 12.483449 3.520755 22 C 2.309340 6.452522 7.902709 7.752306 4.739245 23 C 7.345145 5.140579 5.021292 14.397197 4.310287 24 C 2.448479 6.838361 8.750750 5.378756 5.505763 25 C 6.509437 1.320305 1.352107 12.076909 4.057656 26 C 3.734520 7.966511 9.785615 4.820135 6.773407 27 C 2.820505 6.748610 8.843684 4.820529 5.594320 28 C 4.865265 8.865821 10.773449 3.501910 7.877760 29 C 4.201956 7.785110 9.922408 3.501764 6.885892 30 C 5.056012 8.788102 10.840042 2.586259 7.930629 31 C 6.448485 9.941482 12.019023 1.159561 9.250397 32 H 3.318607 4.916931 5.905596 10.905015 2.132831 33 H 3.017800 2.715225 4.196072 9.464426 2.150590 34 H 3.977657 3.295389 3.911184 11.033755 2.194109 35 H 2.727812 5.317392 7.084552 9.207436 2.809683 36 H 4.013310 5.451973 6.765731 10.959601 2.750762 37 H 3.219193 6.383879 7.831075 10.051019 3.485415 38 H 3.790007 2.022842 4.123776 9.716384 1.926985 39 H 5.191656 3.547487 4.891098 11.394737 2.708173 40 H 7.568697 5.763567 5.187536 15.010771 4.704404 41 H 7.498568 5.172977 5.592712 13.845741 4.699414 42 H 6.386685 3.221632 2.148601 13.040666 3.915748 43 H 3.348696 7.281800 8.626852 7.722536 5.747003 44 H 7.239508 2.096557 2.144254 12.324740 4.891243 45 H 4.094889 8.304287 9.957534 5.620081 7.044946 46 H 2.438861 6.064817 8.217703 5.637022 4.838486 47 H 5.828489 9.780621 11.619449 3.483735 8.844215 48 H 4.828515 7.984544 10.186973 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649125 1.392204 3.573064 4.871376 18 C 3.659973 4.400565 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155997 6.497085 24 C 4.919799 5.544060 6.993842 5.289806 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641855 8.275827 6.581786 4.716048 27 C 5.193604 5.855061 7.017645 5.293043 4.109041 28 C 7.334703 7.787163 9.377772 7.640240 5.960083 29 C 6.551966 7.125571 8.283565 6.557375 5.490750 30 C 7.512259 8.002923 9.385563 7.633564 6.287921 31 C 8.883958 9.332424 10.683379 8.931432 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015016 35 H 2.153178 4.161133 3.517279 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756099 3.736590 39 H 3.718167 3.897220 2.125150 3.560762 4.885665 40 H 5.153964 5.039861 3.415769 5.641036 6.465976 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230442 5.516701 43 H 4.933419 5.329692 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334656 6.773751 8.533710 6.910403 4.843386 46 H 4.539677 5.299317 6.185991 4.506483 3.701973 47 H 8.272094 8.666185 10.353235 8.623277 6.853546 48 H 7.011937 7.590002 8.540422 6.864702 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743564 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410690 4.182260 6.836476 4.138224 4.804111 22 C 6.631667 7.218596 1.368574 7.985619 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715190 1.466500 9.231239 9.083488 25 C 4.525718 4.135697 7.347302 5.119577 4.766327 26 C 9.090066 9.062549 2.502876 10.450986 10.430042 27 C 8.091682 7.500145 2.474412 9.379057 8.864396 28 C 10.282296 10.051875 3.768529 11.633156 11.429288 29 C 9.407530 8.662820 3.750553 10.676350 10.014065 30 C 10.429322 9.877568 4.258804 11.740258 11.245360 31 C 11.772187 11.092185 5.685482 13.067073 12.447806 32 H 2.762474 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453465 3.630849 5.440120 5.704020 34 H 2.948163 4.200787 4.650999 4.234488 5.202744 35 H 4.557935 3.782478 4.044920 5.573191 4.940652 36 H 3.381486 2.936559 5.318357 4.156435 3.786631 37 H 4.560222 4.568667 4.300819 5.513716 5.517136 38 H 3.949352 2.842644 4.895410 4.994828 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353148 4.695436 7.065719 4.017385 5.210510 43 H 7.544010 8.250230 2.210283 8.889642 9.512391 44 H 5.393263 4.648677 8.085246 5.858488 5.160897 45 H 9.206316 9.448673 2.733147 10.574215 10.794298 46 H 7.338054 6.552498 2.660213 8.576811 7.901095 47 H 11.206753 11.074430 4.640932 12.568355 12.452170 48 H 9.750084 8.750525 4.615134 10.960483 10.063519 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761453 8.800993 0.000000 24 C 7.896171 2.531850 9.738079 0.000000 25 C 2.087129 7.657130 5.202362 8.122378 0.000000 26 C 8.911997 3.017933 11.033316 1.399095 9.211175 27 C 8.140993 3.764921 9.692042 1.398718 8.031409 28 C 9.995242 4.397659 12.129704 2.417546 10.091964 29 C 9.311956 4.943821 10.918209 2.418290 9.023464 30 C 10.180764 5.202235 12.082001 2.792498 10.010090 31 C 11.435999 6.605466 13.346906 4.219195 11.123358 32 H 4.767364 4.221348 4.829373 5.677517 5.908337 33 H 3.238353 3.780918 6.088336 4.661791 3.880025 34 H 2.642349 4.406182 5.187507 5.937282 4.126707 35 H 6.316050 4.846366 5.701786 4.825975 6.494117 36 H 5.972493 5.788611 4.296804 6.344105 6.424782 37 H 6.863833 4.692768 5.909634 5.329514 7.510076 38 H 3.744431 5.590373 5.040451 5.599363 3.221509 39 H 4.668127 7.182936 3.363000 7.318875 4.213459 40 H 4.589901 8.502851 2.156405 9.959575 5.817655 41 H 5.635223 9.353976 2.137014 9.740757 5.274184 42 H 1.077115 6.822257 4.895849 8.238257 3.143541 43 H 7.510249 1.076282 9.768347 2.937915 8.440965 44 H 3.128000 8.504360 5.727430 8.732399 1.077059 45 H 9.000700 2.719389 11.276754 2.156605 9.518120 46 H 7.564503 4.027198 8.791914 2.139454 7.352944 47 H 10.826329 5.055559 13.115508 3.397028 10.980779 48 H 9.685595 5.882183 11.069381 3.398071 9.184698 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702813 5.015503 6.812523 6.246714 7.051500 34 H 6.926094 6.455747 8.163710 7.767745 8.539673 35 H 6.178045 4.575512 7.103520 5.757172 6.927188 36 H 7.653886 6.268786 8.694730 7.498263 8.630452 37 H 6.517024 5.459028 7.590407 6.699628 7.673562 38 H 6.893149 5.304418 7.759142 6.382757 7.540180 39 H 8.694830 6.926239 9.576352 7.996886 9.269817 40 H 11.122576 10.212839 12.353136 11.537429 12.547661 41 H 11.112823 9.388630 12.037284 10.458576 11.743548 42 H 9.189108 8.637118 10.351241 9.863171 10.662432 43 H 2.908365 4.307739 4.241353 5.305494 5.281464 44 H 9.824003 8.501970 10.603455 9.386339 10.405884 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369747 3.318824 0.000000 34 H 9.909650 2.561364 1.772647 0.000000 35 H 8.162637 3.051402 4.245834 4.686478 0.000000 36 H 9.899628 2.502526 4.719788 4.512963 1.770743 37 H 8.970893 2.478216 4.894754 4.821677 1.768294 38 H 8.713008 4.021778 2.544818 3.482209 3.454301 39 H 10.416301 4.278372 4.487960 4.651814 3.448702 40 H 13.900917 4.516140 6.118426 4.701626 6.456242 41 H 12.881505 5.765939 6.551649 6.204197 5.486987 42 H 11.963653 4.685917 3.630384 2.540571 6.708078 43 H 6.614387 5.154722 4.596218 5.166081 5.904499 44 H 11.431888 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859127 6.894164 6.664345 46 H 4.584628 5.546044 4.577605 5.998594 3.685726 47 H 2.667700 8.937591 7.673736 8.976674 8.131005 48 H 2.667345 8.015178 6.766134 8.330165 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792654 0.000000 39 H 3.061478 4.608896 2.381229 0.000000 40 H 4.977976 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206982 6.988950 4.556933 5.337564 4.233711 43 H 6.830314 5.665802 6.565454 8.234397 9.341070 44 H 7.102097 8.264602 3.738403 4.569287 6.585292 45 H 7.989412 6.769464 7.382034 9.192553 11.158757 46 H 5.410839 4.803395 4.449062 5.924469 9.460446 47 H 9.689979 8.521354 8.766920 10.624885 13.251708 48 H 7.718187 7.075892 6.508111 7.981038 11.877257 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468753 0.000000 44 H 5.468505 4.156261 9.291872 0.000000 45 H 11.550444 9.158525 2.244473 10.208063 0.000000 46 H 8.378239 8.119834 4.776447 7.796138 4.282053 47 H 13.082084 11.137500 4.688968 11.499857 2.448324 48 H 10.402022 10.321851 6.323701 9.439539 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192448773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794285543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2460 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000533 -0.000003281 -0.000001990 2 9 0.000000395 -0.000003344 -0.000000820 3 9 0.000000071 -0.000000004 -0.000000535 4 8 -0.000000249 0.000001415 0.000000658 5 7 -0.000000446 -0.000001694 0.000002820 6 7 0.000000209 0.000000107 -0.000001205 7 7 -0.000000927 -0.000000241 0.000004108 8 7 -0.000001054 -0.000002049 0.000005025 9 7 -0.000000430 0.000004822 0.000000387 10 6 -0.000000021 -0.000000299 0.000000037 11 6 0.000000464 -0.000000608 -0.000001793 12 6 -0.000000179 -0.000001783 0.000001353 13 6 0.000000001 -0.000000219 -0.000000207 14 6 0.000000609 0.000001032 -0.000003094 15 6 0.000000620 -0.000001016 -0.000001884 16 6 0.000000350 -0.000001708 -0.000000588 17 6 -0.000000087 0.000001388 0.000000243 18 6 0.000000242 -0.000000655 -0.000001619 19 6 0.000000238 -0.000001730 -0.000000639 20 6 -0.000000048 0.000001516 0.000000003 21 6 -0.000000504 -0.000002984 0.000003658 22 6 0.000000595 -0.000002459 -0.000001614 23 6 0.000000079 -0.000000059 -0.000000445 24 6 0.000000129 0.000000500 -0.000000985 25 6 -0.000001017 -0.000000598 0.000005160 26 6 0.000000274 -0.000000191 -0.000001016 27 6 -0.000000042 0.000002340 -0.000000581 28 6 0.000000128 0.000000936 -0.000000709 29 6 -0.000000179 0.000003444 -0.000000224 30 6 -0.000000162 0.000002737 -0.000000240 31 6 -0.000000224 0.000003915 0.000000056 32 1 0.000000640 -0.000001811 -0.000002389 33 1 -0.000000281 -0.000001639 0.000001651 34 1 0.000000051 -0.000003157 0.000000776 35 1 0.000000404 0.000002187 -0.000002576 36 1 0.000000609 0.000001328 -0.000003188 37 1 0.000000915 0.000000720 -0.000004428 38 1 -0.000000492 0.000001402 0.000001887 39 1 -0.000000300 0.000002597 0.000000481 40 1 0.000000401 -0.000002934 -0.000001002 41 1 -0.000000245 0.000002758 0.000000239 42 1 -0.000000422 -0.000004224 0.000003125 43 1 0.000000638 -0.000003406 -0.000001624 44 1 -0.000001394 0.000000441 0.000006217 45 1 0.000000394 -0.000001601 -0.000001319 46 1 -0.000000065 0.000002861 -0.000000534 47 1 0.000000120 0.000000375 -0.000000720 48 1 -0.000000340 0.000004871 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000029 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= 2.00D-11 DEPred=-8.60D-12 R=-2.33D+00 Trust test=-2.33D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-7.39441386D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 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-3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.634964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564549 2.599835 2 9 0 -3.557522 -0.954978 1.730053 3 9 0 -6.923280 -0.957157 -1.512511 4 8 0 -0.782783 0.322849 -1.210374 5 7 0 -2.190314 1.985948 0.815421 6 7 0 1.565143 -1.041407 0.233786 7 7 0 -1.982459 2.729217 -0.292457 8 7 0 -3.806095 3.454689 0.810849 9 7 0 8.666812 0.761330 -1.745554 10 6 0 -1.503949 -0.181637 -0.113381 11 6 0 -0.863043 -1.543064 0.272749 12 6 0 -1.380804 0.813990 1.059573 13 6 0 -2.968590 -0.394116 -0.487055 14 6 0 -0.774472 -2.470784 -0.935646 15 6 0 0.493391 -1.361059 0.887087 16 6 0 -3.929601 -0.772998 0.443068 17 6 0 -3.407211 -0.213499 -1.795956 18 6 0 2.658291 -0.932639 1.062045 19 6 0 -5.260553 -0.968906 0.133978 20 6 0 -4.733965 -0.399588 -2.159411 21 6 0 -3.286112 2.421686 1.449410 22 6 0 2.398953 -1.179838 2.382890 23 6 0 -5.637169 -0.774496 -1.182769 24 6 0 3.955673 -0.572924 0.480644 25 6 0 -2.976480 3.597024 -0.247296 26 6 0 5.120956 -0.528994 1.253724 27 6 0 4.036788 -0.265101 -0.881368 28 6 0 6.332985 -0.185502 0.687579 29 6 0 5.244123 0.079012 -1.459202 30 6 0 6.400930 0.120995 -0.675746 31 6 0 7.650919 0.474424 -1.265731 32 1 0 -1.516423 -1.984729 1.025773 33 1 0 -0.338451 1.115715 1.145003 34 1 0 -1.705067 0.377076 1.998846 35 1 0 -0.101382 -2.047745 -1.676955 36 1 0 -1.756110 -2.607112 -1.386243 37 1 0 -0.393849 -3.444475 -0.632698 38 1 0 -1.026629 1.259009 -1.300805 39 1 0 -2.679437 0.074253 -2.539684 40 1 0 -5.971771 -1.258468 0.891814 41 1 0 -5.066953 -0.258598 -3.176643 42 1 0 -3.653575 1.968067 2.354605 43 1 0 3.073658 -1.158541 3.221163 44 1 0 -3.098464 4.356344 -1.001359 45 1 0 5.086112 -0.769425 2.306691 46 1 0 3.136966 -0.299164 -1.476914 47 1 0 7.227872 -0.155230 1.291844 48 1 0 5.297903 0.315911 -2.511893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518747 4.240062 6.279761 0.000000 5 N 4.941237 3.369696 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666601 3.075638 4.858666 7 N 5.852327 4.488281 6.284075 2.841197 1.350202 8 N 7.008606 4.511307 5.880411 4.799394 2.183568 9 N 9.328523 12.824192 15.686251 9.474890 11.222097 10 C 3.786701 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119262 6.344833 2.384895 3.809208 12 C 3.543423 2.883902 6.361731 2.398230 1.445130 13 C 4.970079 2.361562 4.124093 2.411427 2.822563 14 C 3.954067 4.141134 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977164 4.290671 16 C 5.210121 1.351995 3.580547 3.719840 3.282613 17 C 6.196994 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251645 9.921464 4.310583 5.664622 19 C 6.520854 2.334088 2.340026 4.850395 4.315309 20 C 7.351497 4.101269 2.349992 4.127278 4.583728 21 C 5.785895 3.399159 5.780878 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029221 5.791419 23 C 7.462252 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625948 11.066704 5.110276 6.665813 25 C 6.972056 4.996824 6.157806 4.057098 2.083985 26 C 4.692450 8.701973 12.365234 6.453802 7.744141 27 C 4.963110 8.060335 11.000017 4.866436 6.835431 28 C 6.063482 9.975017 13.459733 7.382060 8.796486 29 C 6.277299 9.418569 12.211560 6.036968 8.005072 30 C 6.748449 10.301279 13.393923 7.206408 8.916900 31 C 8.171241 11.689614 14.646420 8.435247 10.171813 32 H 2.788484 2.392171 6.060767 3.295981 4.032946 33 H 3.236936 3.872011 7.397240 2.524652 2.072517 34 H 3.184640 2.297435 6.429584 3.339557 2.055341 35 H 4.386745 4.974610 6.910479 2.510323 5.181337 36 H 4.820734 3.960548 5.425674 3.092405 5.111953 37 H 3.909487 4.667870 7.042321 3.831149 5.900324 38 H 5.131465 4.526948 6.302912 0.971615 2.522105 39 H 6.390484 4.478951 4.486545 2.329412 3.892371 40 H 6.938874 2.573587 2.603255 5.817675 4.983120 41 H 8.298854 5.180636 2.589067 4.749569 5.408291 42 H 5.648129 2.990566 5.848290 4.863873 2.123803 43 H 2.442527 6.799808 11.062866 6.058480 6.586715 44 H 7.925298 5.990116 6.566871 4.655658 3.121571 45 H 4.421451 8.664833 12.603453 6.928689 7.922268 46 H 4.892317 7.451905 10.081803 3.977735 6.233494 47 H 6.760435 10.823879 14.448619 8.405966 9.670257 48 H 7.097883 9.900900 12.327886 6.218420 8.362622 6 7 8 9 10 6 N 0.000000 7 N 5.203847 0.000000 8 N 7.028377 2.251498 0.000000 9 N 7.589555 10.926621 13.013946 0.000000 10 C 3.206097 2.955353 4.401925 10.343962 0.000000 11 C 2.479772 4.452520 5.824830 10.010091 1.553492 12 C 3.578132 2.420345 3.594050 10.431975 1.543457 13 C 4.636091 3.281087 4.147201 11.760164 1.526418 14 C 2.980686 5.377075 6.881295 10.012010 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505275 4.074048 4.245451 12.876872 2.557954 17 C 5.434114 3.598611 4.517759 12.113417 2.540567 18 C 1.375797 6.064687 7.816651 6.845032 4.389746 19 C 6.826811 4.960228 4.705507 14.159727 3.846174 20 C 6.768906 4.565711 4.953669 13.457334 3.829718 21 C 6.083209 2.197313 1.321075 12.483467 3.520754 22 C 2.309340 6.452516 7.902707 7.752306 4.739242 23 C 7.345146 5.140580 5.021290 14.397199 4.310287 24 C 2.448479 6.838365 8.750757 5.378756 5.505765 25 C 6.509441 1.320305 1.352107 12.076927 4.057655 26 C 3.734521 7.966500 9.785607 4.820135 6.773404 27 C 2.820505 6.748637 8.843713 4.820529 5.594331 28 C 4.865266 8.865815 10.773446 3.501910 7.877759 29 C 4.201957 7.785138 9.922438 3.501764 6.885903 30 C 5.056013 8.788114 10.840058 2.586259 7.930634 31 C 6.448485 9.941496 12.019041 1.159561 9.250403 32 H 3.318606 4.916931 5.905596 10.905015 2.132831 33 H 3.017807 2.715225 4.196072 9.464442 2.150590 34 H 3.977664 3.295388 3.911184 11.033769 2.194109 35 H 2.727811 5.317392 7.084550 9.207433 2.809683 36 H 4.013309 5.451973 6.765729 10.959599 2.750762 37 H 3.219190 6.383879 7.831074 10.051011 3.485416 38 H 3.790009 2.022841 4.123776 9.716393 1.926985 39 H 5.191656 3.547484 4.891092 11.394740 2.708173 40 H 7.568698 5.763570 5.187539 15.010776 4.704404 41 H 7.498567 5.172975 5.592706 13.845742 4.699414 42 H 6.386692 3.221632 2.148601 13.040685 3.915747 43 H 3.348696 7.281793 8.626848 7.722535 5.747000 44 H 7.239512 2.096557 2.144254 12.324758 4.891243 45 H 4.094890 8.304262 9.957511 5.620081 7.044937 46 H 2.438861 6.064861 8.217747 5.637022 4.838504 47 H 5.828490 9.780606 11.619437 3.483735 8.844211 48 H 4.828515 7.984587 10.187018 3.483564 7.229496 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483952 17 C 3.538371 3.649124 1.392204 3.573064 4.871377 18 C 3.659973 4.400569 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712428 4.803990 2.431738 4.633038 6.126241 21 C 4.793228 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473598 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544067 6.993843 5.289804 3.574039 25 C 5.581896 3.464011 3.998344 6.491607 6.157062 26 C 6.148081 6.641851 8.275824 6.581790 4.716049 27 C 5.193604 5.855083 7.017653 5.293034 4.109042 28 C 7.334704 7.787163 9.377771 7.640243 5.960084 29 C 6.551966 7.125593 8.283573 6.557367 5.490750 30 C 7.512260 8.002935 9.385566 7.633562 6.287921 31 C 8.883959 9.332437 10.683383 8.931429 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625431 34 H 2.715761 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517276 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718168 3.897218 2.125150 3.560765 4.885664 40 H 5.153963 5.039861 3.415769 5.641032 6.465977 41 H 5.587576 5.716963 3.413997 5.323648 6.974722 42 H 4.944617 2.859107 3.758211 6.230441 5.516704 43 H 4.933419 5.329689 7.130498 5.814564 3.485213 44 H 6.436107 4.443655 4.779984 7.212138 7.011159 45 H 6.334657 6.773736 8.533703 6.910413 4.843386 46 H 4.539678 5.299351 6.186004 4.506467 3.701974 47 H 8.272095 8.666178 10.353231 8.623283 6.853546 48 H 7.011938 7.590032 8.540434 6.864689 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410690 4.182256 6.836481 4.138224 4.804108 22 C 6.631668 7.218595 1.368574 7.985620 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887902 7.715191 1.466500 9.231241 9.083488 25 C 4.525720 4.135694 7.347303 5.119579 4.766324 26 C 9.090065 9.062545 2.502876 10.450985 10.430039 27 C 8.091690 7.500151 2.474412 9.379063 8.864400 28 C 10.282296 10.051873 3.768530 11.633156 11.429285 29 C 9.407538 8.662826 3.750554 10.676356 10.014070 30 C 10.429326 9.877570 4.258804 11.740261 11.245362 31 C 11.772192 11.092188 5.685482 13.067077 12.447808 32 H 2.762475 3.830730 4.305397 3.980667 4.796942 33 H 4.117804 4.453464 3.630853 5.440120 5.704019 34 H 2.948163 4.200786 4.651005 4.234488 5.202743 35 H 4.557931 3.782476 4.044920 5.573188 4.940649 36 H 3.381482 2.936560 5.318356 4.156431 3.786631 37 H 4.560219 4.568668 4.300818 5.513714 5.517137 38 H 3.949353 2.842644 4.895408 4.994830 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353148 4.695432 7.065725 4.017384 5.210506 43 H 7.544010 8.250228 2.210284 8.889643 9.512390 44 H 5.393265 4.648675 8.085246 5.858491 5.160895 45 H 9.206311 9.448666 2.733147 10.574211 10.794292 46 H 7.338066 6.552509 2.660213 8.576820 7.901103 47 H 11.206751 11.074426 4.640932 12.568353 12.452165 48 H 9.750095 8.750534 4.615134 10.960492 10.063526 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761450 8.800993 0.000000 24 C 7.896179 2.531850 9.738080 0.000000 25 C 2.087128 7.657126 5.202361 8.122383 0.000000 26 C 8.911991 3.017932 11.033314 1.399095 9.211165 27 C 8.141021 3.764921 9.692047 1.398718 8.031438 28 C 9.995241 4.397658 12.129703 2.417546 10.091959 29 C 9.311984 4.943822 10.918214 2.418290 9.023494 30 C 10.180778 5.202235 12.082003 2.792498 10.010103 31 C 11.436017 6.605465 13.346909 4.219195 11.123374 32 H 4.767364 4.221348 4.829376 5.677517 5.908337 33 H 3.238353 3.780913 6.088336 4.661799 3.880025 34 H 2.642350 4.406183 5.187506 5.937291 4.126707 35 H 6.316049 4.846368 5.701782 4.825974 6.494116 36 H 5.972491 5.788612 4.296802 6.344104 6.424781 37 H 6.863833 4.692771 5.909633 5.329511 7.510075 38 H 3.744431 5.590366 5.040452 5.599364 3.221508 39 H 4.668122 7.182933 3.363000 7.318874 4.213454 40 H 4.589903 8.502853 2.156405 9.959578 5.817658 41 H 5.635218 9.353975 2.137014 9.740757 5.274180 42 H 1.077115 6.822258 4.895846 8.238266 3.143541 43 H 7.510247 1.076282 9.768348 2.937915 8.440959 44 H 3.128000 8.504354 5.727430 8.732403 1.077059 45 H 9.000680 2.719387 11.276750 2.156606 9.518094 46 H 7.564544 4.027200 8.791922 2.139454 7.352990 47 H 10.826319 5.055558 13.115505 3.397028 10.980764 48 H 9.685635 5.882183 11.069388 3.398071 9.184744 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118207 8.060074 7.492604 8.367420 33 H 5.702807 5.015531 6.812522 6.246741 7.051514 34 H 6.926093 6.455767 8.163712 7.767766 8.539685 35 H 6.178050 4.575503 7.103523 5.757164 6.927187 36 H 7.653890 6.268778 8.694733 7.498256 8.630451 37 H 6.517031 5.459011 7.590410 6.699612 7.673556 38 H 6.893140 5.304435 7.759137 6.382775 7.540186 39 H 8.694826 6.926244 9.576349 7.996892 9.269818 40 H 11.122576 10.212846 12.353137 11.537435 12.547665 41 H 11.112820 9.388633 12.037281 10.458579 11.743548 42 H 9.189105 8.637144 10.351243 9.863199 10.662448 43 H 2.908363 4.307740 4.241352 5.305495 5.281464 44 H 9.823990 8.501998 10.603448 9.386370 10.405897 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369763 3.318823 0.000000 34 H 9.909663 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970886 2.478217 4.894754 4.821677 1.768294 38 H 8.713016 4.021778 2.544818 3.482209 3.454301 39 H 10.416303 4.278375 4.487959 4.651812 3.448702 40 H 13.900921 4.516141 6.118427 4.701626 6.456238 41 H 12.881506 5.765943 6.551648 6.204196 5.486985 42 H 11.963670 4.685917 3.630385 2.540571 6.708078 43 H 6.614387 5.154723 4.596212 5.166081 5.904500 44 H 11.431904 6.842611 4.767203 5.174685 7.102907 45 H 4.570295 6.834557 5.859108 6.894153 6.664354 46 H 4.584628 5.546043 4.577647 5.998624 3.685708 47 H 2.667700 8.937592 7.673729 8.976670 8.131011 48 H 2.667345 8.015177 6.766170 8.330192 5.952837 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061483 4.608899 2.381228 0.000000 40 H 4.977971 6.181907 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705966 2.493339 4.286114 42 H 6.206979 6.988949 4.556932 5.337559 4.233712 43 H 6.830316 5.665805 6.565447 8.234394 9.341073 44 H 7.102097 8.264601 3.738402 4.569282 6.585295 45 H 7.989421 6.769481 7.382016 9.192545 11.158755 46 H 5.410825 4.803367 4.449094 5.924480 9.460456 47 H 9.689985 8.521363 8.766909 10.624879 13.251707 48 H 7.718176 7.075869 6.508139 7.981048 11.877266 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392852 7.468753 0.000000 44 H 5.468501 4.156261 9.291864 0.000000 45 H 11.550438 9.158509 2.244469 10.208035 0.000000 46 H 8.378246 8.119872 4.776449 7.796184 4.282053 47 H 13.082079 11.137494 4.688966 11.499839 2.448324 48 H 10.402028 10.321889 6.323702 9.439586 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900692 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190530940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792367702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2264 2031. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000771 -0.000003197 -0.000002037 2 9 0.000000408 -0.000003338 -0.000000827 3 9 0.000000152 0.000000006 -0.000000527 4 8 -0.000000211 0.000001351 0.000000603 5 7 -0.000000647 -0.000001732 0.000003112 6 7 0.000000405 0.000000177 -0.000001571 7 7 -0.000000793 -0.000000197 0.000003795 8 7 -0.000000863 -0.000002301 0.000005112 9 7 -0.000000373 0.000004853 0.000000363 10 6 0.000000052 -0.000000279 0.000000019 11 6 0.000000430 -0.000000664 -0.000001922 12 6 -0.000000151 -0.000001848 0.000001336 13 6 0.000000094 -0.000000216 -0.000000015 14 6 0.000000591 0.000001016 -0.000003073 15 6 0.000000261 -0.000001106 -0.000001589 16 6 0.000000124 -0.000001757 -0.000000528 17 6 -0.000000172 0.000001405 0.000000048 18 6 0.000000421 -0.000000647 -0.000001112 19 6 0.000000276 -0.000001690 -0.000000758 20 6 -0.000000162 0.000001484 0.000000028 21 6 -0.000000673 -0.000002826 0.000003652 22 6 0.000000493 -0.000002512 -0.000001680 23 6 0.000000123 -0.000000072 -0.000000313 24 6 0.000000223 0.000000518 -0.000000986 25 6 -0.000001161 -0.000000443 0.000005220 26 6 0.000000194 -0.000000218 -0.000001030 27 6 -0.000000023 0.000002338 -0.000000525 28 6 0.000000063 0.000000894 -0.000000667 29 6 -0.000000180 0.000003483 -0.000000262 30 6 -0.000000110 0.000002761 -0.000000275 31 6 -0.000000314 0.000003871 0.000000093 32 1 0.000000627 -0.000001807 -0.000002368 33 1 -0.000000216 -0.000001622 0.000001643 34 1 0.000000036 -0.000003168 0.000000806 35 1 0.000000428 0.000002212 -0.000002606 36 1 0.000000595 0.000001331 -0.000003188 37 1 0.000000919 0.000000721 -0.000004417 38 1 -0.000000526 0.000001448 0.000001915 39 1 -0.000000249 0.000002606 0.000000442 40 1 0.000000439 -0.000002916 -0.000001029 41 1 -0.000000223 0.000002756 0.000000238 42 1 -0.000000355 -0.000004191 0.000003012 43 1 0.000000538 -0.000003421 -0.000001764 44 1 -0.000001371 0.000000417 0.000006213 45 1 0.000000406 -0.000001614 -0.000001384 46 1 -0.000000094 0.000002887 -0.000000565 47 1 0.000000144 0.000000354 -0.000000718 48 1 -0.000000345 0.000004894 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000036 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 9.09D-13 DEPred=-2.63D-12 R=-3.45D-01 Trust test=-3.45D-01 RLast= 4.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.00188113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.281438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564559 2.599841 2 9 0 -3.557521 -0.954955 1.730061 3 9 0 -6.923281 -0.957161 -1.512501 4 8 0 -0.782781 0.322832 -1.210382 5 7 0 -2.190305 1.985951 0.815402 6 7 0 1.565140 -1.041408 0.233793 7 7 0 -1.982451 2.729211 -0.292483 8 7 0 -3.806079 3.454700 0.810826 9 7 0 8.666797 0.761365 -1.745550 10 6 0 -1.503947 -0.181643 -0.113384 11 6 0 -0.863045 -1.543068 0.272756 12 6 0 -1.380797 0.813994 1.059562 13 6 0 -2.968589 -0.394121 -0.487055 14 6 0 -0.774476 -2.470798 -0.935631 15 6 0 0.493389 -1.361063 0.887095 16 6 0 -3.929600 -0.772988 0.443074 17 6 0 -3.407210 -0.213518 -1.795958 18 6 0 2.658289 -0.932644 1.062052 19 6 0 -5.260554 -0.968895 0.133986 20 6 0 -4.733965 -0.399606 -2.159409 21 6 0 -3.286097 2.421699 1.449392 22 6 0 2.398953 -1.179848 2.382896 23 6 0 -5.637169 -0.774500 -1.182762 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976467 3.597024 -0.247324 26 6 0 5.120965 -0.529056 1.253714 27 6 0 4.036769 -0.265032 -0.881348 28 6 0 6.332991 -0.185556 0.687568 29 6 0 5.244101 0.079090 -1.459182 30 6 0 6.400920 0.121013 -0.675742 31 6 0 7.650907 0.474450 -1.265727 32 1 0 -1.516427 -1.984726 1.025784 33 1 0 -0.338442 1.115716 1.144986 34 1 0 -1.705058 0.377088 1.998840 35 1 0 -0.101384 -2.047766 -1.676943 36 1 0 -1.756113 -2.607128 -1.386228 37 1 0 -0.393855 -3.444487 -0.632676 38 1 0 -1.026626 1.258992 -1.300821 39 1 0 -2.679436 0.074222 -2.539689 40 1 0 -5.971772 -1.258446 0.891827 41 1 0 -5.066953 -0.258628 -3.176642 42 1 0 -3.653560 1.968089 2.354592 43 1 0 3.073659 -1.158551 3.221168 44 1 0 -3.098451 4.356338 -1.001392 45 1 0 5.086132 -0.769547 2.306667 46 1 0 3.136936 -0.299049 -1.476882 47 1 0 7.227889 -0.155333 1.291820 48 1 0 5.297869 0.316044 -2.511862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941250 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337410 8.666599 3.075635 4.858657 7 N 5.852341 4.488274 6.284073 2.841198 1.350203 8 N 7.008618 4.511301 5.880418 4.799397 2.183568 9 N 9.328522 12.824179 15.686241 9.474874 11.222065 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543435 2.883899 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141139 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805651 2.977166 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282610 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251642 9.921462 4.310585 5.664618 19 C 6.520855 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127278 4.583731 21 C 5.785906 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996361 10.105828 5.029227 5.791426 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625943 11.066700 5.110272 6.665801 25 C 6.972070 4.996818 6.157809 4.057101 2.083985 26 C 4.692451 8.701977 12.365237 6.453813 7.744162 27 C 4.963108 8.060315 11.000004 4.866406 6.835374 28 C 6.063483 9.975018 13.459734 7.382065 8.796497 29 C 6.277298 9.418549 12.211545 6.036938 8.005013 30 C 6.748448 10.301269 13.393915 7.206396 8.916875 31 C 8.171240 11.689602 14.646411 8.435232 10.171783 32 H 2.788484 2.392174 6.060764 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429587 3.339557 2.055341 35 H 4.386742 4.974614 6.910480 2.510322 5.181337 36 H 4.820730 3.960555 5.425676 3.092404 5.111954 37 H 3.909477 4.667877 7.042321 3.831149 5.900324 38 H 5.131476 4.526945 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329413 3.892377 40 H 6.938875 2.573587 2.603255 5.817675 4.983116 41 H 8.298856 5.180636 2.589067 4.749569 5.408296 42 H 5.648137 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058487 6.586723 44 H 7.925312 5.990110 6.566874 4.655660 3.121571 45 H 4.421452 8.664848 12.603462 6.928714 7.922321 46 H 4.892313 7.451875 10.081783 3.977680 6.233401 47 H 6.760436 10.823886 14.448625 8.405979 9.670286 48 H 7.097881 9.900872 12.327866 6.218376 8.362537 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589553 10.926587 13.013905 0.000000 10 C 3.206092 2.955353 4.401928 10.343948 0.000000 11 C 2.479771 4.452520 5.824831 10.010088 1.553492 12 C 3.578122 2.420345 3.594050 10.431949 1.543457 13 C 4.636087 3.281086 4.147205 11.760151 1.526418 14 C 2.980690 5.377075 6.881298 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505272 4.074044 4.245451 12.876860 2.557954 17 C 5.434111 3.598614 4.517769 12.113405 2.540567 18 C 1.375797 6.064686 7.816646 6.845032 4.389745 19 C 6.826809 4.960224 4.705508 14.159716 3.846174 20 C 6.768903 4.565713 4.953680 13.457323 3.829718 21 C 6.083199 2.197313 1.321075 12.483431 3.520756 22 C 2.309340 6.452527 7.902712 7.752306 4.739246 23 C 7.345143 5.140578 5.021296 14.397189 4.310287 24 C 2.448478 6.838355 8.750743 5.378756 5.505760 25 C 6.509433 1.320305 1.352107 12.076888 4.057657 26 C 3.734519 7.966527 9.785631 4.820135 6.773412 27 C 2.820505 6.748575 8.843649 4.820529 5.594305 28 C 4.865264 8.865830 10.773458 3.501910 7.877762 29 C 4.201956 7.785074 9.922370 3.501764 6.885877 30 C 5.056011 8.788089 10.840027 2.586259 7.930623 31 C 6.448484 9.941465 12.019005 1.159561 9.250389 32 H 3.318607 4.916930 5.905596 10.905015 2.132830 33 H 3.017795 2.715225 4.196071 9.464412 2.150590 34 H 3.977653 3.295389 3.911184 11.033744 2.194109 35 H 2.727814 5.317391 7.084553 9.207438 2.809682 36 H 4.013312 5.451974 6.765734 10.959604 2.750763 37 H 3.219196 6.383880 7.831076 10.051025 3.485416 38 H 3.790004 2.022842 4.123778 9.716370 1.926985 39 H 5.191653 3.547490 4.891105 11.394728 2.708173 40 H 7.568696 5.763564 5.187536 15.010766 4.704403 41 H 7.498565 5.172979 5.592720 13.845732 4.699414 42 H 6.386681 3.221632 2.148601 13.040649 3.915748 43 H 3.348696 7.281805 8.626855 7.722536 5.747005 44 H 7.239505 2.096557 2.144254 12.324717 4.891245 45 H 4.094887 8.304321 9.957571 5.620082 7.044957 46 H 2.438862 6.064757 8.217645 5.637022 4.838461 47 H 5.828488 9.780643 11.619472 3.483735 8.844221 48 H 4.828515 7.984490 10.186917 3.483564 7.229460 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483951 17 C 3.538369 3.649126 1.392205 3.573062 4.871376 18 C 3.659973 4.400564 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850226 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544055 6.993839 5.289807 3.574039 25 C 5.581898 3.464011 3.998345 6.491610 6.157063 26 C 6.148079 6.641865 8.275830 6.581779 4.716048 27 C 5.193603 5.855036 7.017633 5.293054 4.109041 28 C 7.334702 7.787169 9.377773 7.640235 5.960083 29 C 6.551965 7.125547 8.283552 6.557385 5.490749 30 C 7.512257 8.002913 9.385556 7.633566 6.287920 31 C 8.883957 9.332412 10.683372 8.931434 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153964 5.039860 3.415769 5.641036 6.465976 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758214 6.230443 5.516700 43 H 4.933420 5.329695 7.130500 5.814561 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011160 45 H 6.334654 6.773776 8.533719 6.910389 4.843384 46 H 4.539677 5.299275 6.185970 4.506505 3.701972 47 H 8.272092 8.666199 10.353240 8.623268 6.853545 48 H 7.011937 7.589966 8.540404 6.864718 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743563 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182264 6.836474 4.138225 4.804116 22 C 6.631669 7.218597 1.368574 7.985621 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715187 1.466500 9.231237 9.083485 25 C 4.525717 4.135702 7.347301 5.119577 4.766332 26 C 9.090070 9.062551 2.502876 10.450989 10.430043 27 C 8.091672 7.500132 2.474412 9.379047 8.864385 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407519 8.662806 3.750553 10.676340 10.014053 30 C 10.429317 9.877561 4.258803 11.740253 11.245354 31 C 11.772181 11.092177 5.685481 13.067068 12.447798 32 H 2.762474 3.830726 4.305397 3.980666 4.796937 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200788 4.650997 4.234489 5.202746 35 H 4.557935 3.782475 4.044921 5.573191 4.940649 36 H 3.381487 2.936557 5.318357 4.156436 3.786629 37 H 4.560223 4.568665 4.300819 5.513718 5.517134 38 H 3.949351 2.842645 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353149 4.695440 7.065716 4.017387 5.210514 43 H 7.544012 8.250231 2.210283 8.889644 9.512392 44 H 5.393263 4.648682 8.085245 5.858488 5.160903 45 H 9.206325 9.448680 2.733147 10.574223 10.794304 46 H 7.338037 6.552478 2.660212 8.576796 7.901078 47 H 11.206758 11.074434 4.640932 12.568359 12.452172 48 H 9.750068 8.750506 4.615133 10.960468 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761456 8.800993 0.000000 24 C 7.896165 2.531850 9.738076 0.000000 25 C 2.087129 7.657134 5.202364 8.122372 0.000000 26 C 8.912011 3.017935 11.033318 1.399095 9.211192 27 C 8.140961 3.764920 9.692032 1.398718 8.031372 28 C 9.995250 4.397660 12.129704 2.417545 10.091974 29 C 9.311923 4.943820 10.918199 2.418290 9.023425 30 C 10.180750 5.202235 12.081995 2.792497 10.010074 31 C 11.435983 6.605465 13.346899 4.219195 11.123339 32 H 4.767364 4.221348 4.829372 5.677517 5.908337 33 H 3.238352 3.780922 6.088336 4.661785 3.880024 34 H 2.642349 4.406185 5.187508 5.937278 4.126708 35 H 6.316050 4.846366 5.701784 4.825977 6.494118 36 H 5.972495 5.788610 4.296803 6.344106 6.424785 37 H 6.863834 4.692765 5.909634 5.329516 7.510077 38 H 3.744432 5.590376 5.040450 5.599359 3.221510 39 H 4.668132 7.182936 3.363000 7.318871 4.213466 40 H 4.589901 8.502852 2.156405 9.959573 5.817654 41 H 5.635229 9.353976 2.137014 9.740754 5.274191 42 H 1.077115 6.822259 4.895852 8.238250 3.143541 43 H 7.510252 1.076282 9.768348 2.937915 8.440969 44 H 3.128000 8.504365 5.727432 8.732393 1.077059 45 H 9.000733 2.719391 11.276761 2.156605 9.518157 46 H 7.564450 4.027196 8.791898 2.139454 7.352883 47 H 10.826349 5.055561 13.115511 3.397028 10.980802 48 H 9.685546 5.882181 11.069365 3.398071 9.184639 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702826 5.015473 6.812530 6.246685 7.051489 34 H 6.926103 6.455725 8.163715 7.767724 8.539664 35 H 6.178038 4.575524 7.103515 5.757182 6.927191 36 H 7.653880 6.268796 8.694725 7.498273 8.630454 37 H 6.517012 5.459048 7.590398 6.699646 7.673566 38 H 6.893158 5.304392 7.759147 6.382731 7.540170 39 H 8.694832 6.926225 9.576352 7.996871 9.269809 40 H 11.122579 10.212830 12.353137 11.537419 12.547657 41 H 11.112824 9.388619 12.037283 10.458564 11.743541 42 H 9.189121 8.637088 10.351249 9.863141 10.662419 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824020 8.501931 10.603465 9.386298 10.405868 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369735 3.318825 0.000000 34 H 9.909640 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970898 2.478217 4.894753 4.821677 1.768294 38 H 8.712996 4.021778 2.544818 3.482210 3.454300 39 H 10.416292 4.278371 4.487961 4.651815 3.448698 40 H 13.900911 4.516141 6.118426 4.701626 6.456242 41 H 12.881497 5.765937 6.551650 6.204199 5.486983 42 H 11.963638 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596222 5.166083 5.904498 44 H 11.431868 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834552 5.859157 6.894186 6.664332 46 H 4.584629 5.546046 4.577555 5.998559 3.685750 47 H 2.667699 8.937589 7.673753 8.976686 8.130996 48 H 2.667345 8.015179 6.766093 8.330135 5.952866 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792654 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977977 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337568 4.233712 43 H 6.830313 5.665799 6.565458 8.234398 9.341072 44 H 7.102100 8.264603 3.738405 4.569294 6.585290 45 H 7.989399 6.769439 7.382056 9.192560 11.158765 46 H 5.410857 4.803431 4.449015 5.924447 9.460432 47 H 9.689971 8.521338 8.766932 10.624888 13.251713 48 H 7.718202 7.075921 6.508072 7.981017 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468755 0.000000 44 H 5.468513 4.156261 9.291876 0.000000 45 H 11.550448 9.158556 2.244478 10.208102 0.000000 46 H 8.378223 8.119786 4.776444 7.796074 4.282053 47 H 13.082085 11.137518 4.688971 11.499882 2.448325 48 H 10.402005 10.321807 6.323699 9.439474 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194682889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796519672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2776 2557. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000605 -0.000003330 -0.000002050 2 9 0.000000403 -0.000003343 -0.000000820 3 9 0.000000116 0.000000003 -0.000000511 4 8 -0.000000228 0.000001395 0.000000641 5 7 -0.000000445 -0.000001778 0.000002924 6 7 0.000000271 0.000000118 -0.000001319 7 7 -0.000000792 -0.000000119 0.000003998 8 7 -0.000000974 -0.000002178 0.000005055 9 7 -0.000000425 0.000004808 0.000000375 10 6 0.000000009 -0.000000316 0.000000018 11 6 0.000000421 -0.000000551 -0.000001800 12 6 -0.000000202 -0.000001818 0.000001338 13 6 0.000000001 -0.000000209 -0.000000245 14 6 0.000000623 0.000000997 -0.000003133 15 6 0.000000532 -0.000000988 -0.000001738 16 6 0.000000254 -0.000001740 -0.000000525 17 6 -0.000000085 0.000001397 0.000000224 18 6 0.000000238 -0.000000697 -0.000001468 19 6 0.000000300 -0.000001717 -0.000000629 20 6 -0.000000092 0.000001499 0.000000034 21 6 -0.000000608 -0.000002861 0.000003646 22 6 0.000000530 -0.000002434 -0.000001606 23 6 0.000000043 -0.000000056 -0.000000513 24 6 0.000000198 0.000000484 -0.000000977 25 6 -0.000001139 -0.000000618 0.000005194 26 6 0.000000282 -0.000000171 -0.000001024 27 6 -0.000000034 0.000002352 -0.000000680 28 6 0.000000088 0.000000919 -0.000000678 29 6 -0.000000168 0.000003442 -0.000000186 30 6 -0.000000116 0.000002746 -0.000000320 31 6 -0.000000287 0.000003928 0.000000105 32 1 0.000000652 -0.000001824 -0.000002376 33 1 -0.000000262 -0.000001632 0.000001653 34 1 0.000000040 -0.000003167 0.000000761 35 1 0.000000407 0.000002191 -0.000002570 36 1 0.000000612 0.000001337 -0.000003180 37 1 0.000000907 0.000000727 -0.000004422 38 1 -0.000000507 0.000001429 0.000001890 39 1 -0.000000290 0.000002599 0.000000495 40 1 0.000000392 -0.000002933 -0.000001006 41 1 -0.000000243 0.000002760 0.000000236 42 1 -0.000000401 -0.000004199 0.000003127 43 1 0.000000624 -0.000003387 -0.000001649 44 1 -0.000001373 0.000000430 0.000006209 45 1 0.000000400 -0.000001604 -0.000001325 46 1 -0.000000057 0.000002866 -0.000000525 47 1 0.000000125 0.000000372 -0.000000720 48 1 -0.000000345 0.000004871 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000023 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= 0.00D+00 DEPred=-1.28D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.99285267D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.151178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564551 2.599840 2 9 0 -3.557522 -0.954968 1.730057 3 9 0 -6.923279 -0.957160 -1.512509 4 8 0 -0.782782 0.322841 -1.210376 5 7 0 -2.190311 1.985950 0.815413 6 7 0 1.565142 -1.041407 0.233790 7 7 0 -1.982455 2.729215 -0.292468 8 7 0 -3.806090 3.454693 0.810836 9 7 0 8.666804 0.761345 -1.745555 10 6 0 -1.503948 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272754 12 6 0 -1.380801 0.813992 1.059569 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774473 -2.470791 -0.935637 15 6 0 0.493390 -1.361060 0.887092 16 6 0 -3.929601 -0.772994 0.443070 17 6 0 -3.407209 -0.213508 -1.795957 18 6 0 2.658290 -0.932640 1.062049 19 6 0 -5.260553 -0.968902 0.133980 20 6 0 -4.733963 -0.399596 -2.159411 21 6 0 -3.286108 2.421691 1.449400 22 6 0 2.398953 -1.179840 2.382894 23 6 0 -5.637168 -0.774498 -1.182767 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976475 3.597023 -0.247311 26 6 0 5.120962 -0.529028 1.253718 27 6 0 4.036778 -0.265064 -0.881358 28 6 0 6.332989 -0.185533 0.687571 29 6 0 5.244111 0.079053 -1.459192 30 6 0 6.400925 0.121003 -0.675746 31 6 0 7.650913 0.474435 -1.265732 32 1 0 -1.516424 -1.984726 1.025781 33 1 0 -0.338448 1.115716 1.144997 34 1 0 -1.705065 0.377082 1.998844 35 1 0 -0.101382 -2.047755 -1.676947 36 1 0 -1.756111 -2.607120 -1.386234 37 1 0 -0.393852 -3.444481 -0.632685 38 1 0 -1.026627 1.259002 -1.300811 39 1 0 -2.679435 0.074239 -2.539686 40 1 0 -5.971772 -1.258458 0.891818 41 1 0 -5.066951 -0.258613 -3.176644 42 1 0 -3.653572 1.968077 2.354597 43 1 0 3.073659 -1.158541 3.221167 44 1 0 -3.098458 4.356340 -1.001376 45 1 0 5.086124 -0.769492 2.306677 46 1 0 3.136949 -0.299101 -1.476896 47 1 0 7.227883 -0.155289 1.291829 48 1 0 5.297884 0.315981 -2.511877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941242 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075636 4.858662 7 N 5.852332 4.488278 6.284075 2.841198 1.350203 8 N 7.008612 4.511303 5.880412 4.799394 2.183568 9 N 9.328523 12.824187 15.686244 9.474881 11.222083 10 C 3.786704 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543428 2.883901 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251645 9.921463 4.310583 5.664621 19 C 6.520856 2.334089 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785900 3.399156 5.780879 4.212626 1.338873 22 C 1.710329 5.996363 10.105829 5.029223 5.791422 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066702 5.110273 6.665808 25 C 6.972062 4.996821 6.157806 4.057099 2.083985 26 C 4.692451 8.701977 12.365236 6.453807 7.744155 27 C 4.963109 8.060325 11.000009 4.866419 6.835402 28 C 6.063483 9.975020 13.459733 7.382062 8.796495 29 C 6.277298 9.418559 12.211551 6.036951 8.005043 30 C 6.748449 10.301276 13.393918 7.206401 8.916889 31 C 8.171240 11.689609 14.646414 8.435239 10.171800 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236943 3.872011 7.397240 2.524652 2.072517 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910479 2.510323 5.181337 36 H 4.820733 3.960550 5.425674 3.092405 5.111953 37 H 3.909483 4.667872 7.042321 3.831150 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892373 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990562 5.848291 4.863873 2.123803 43 H 2.442527 6.799810 11.062867 6.058482 6.586718 44 H 7.925304 5.990113 6.566871 4.655658 3.121571 45 H 4.421452 8.664844 12.603459 6.928702 7.922300 46 H 4.892315 7.451889 10.081791 3.977705 6.233445 47 H 6.760436 10.823885 14.448622 8.405973 9.670276 48 H 7.097882 9.900886 12.327873 6.218396 8.362578 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926605 13.013929 0.000000 10 C 3.206095 2.955353 4.401925 10.343955 0.000000 11 C 2.479771 4.452520 5.824829 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431964 1.543457 13 C 4.636089 3.281087 4.147201 11.760157 1.526418 14 C 2.980687 5.377076 6.881295 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245449 12.876867 2.557954 17 C 5.434112 3.598613 4.517761 12.113409 2.540567 18 C 1.375796 6.064686 7.816650 6.845032 4.389746 19 C 6.826810 4.960227 4.705506 14.159721 3.846174 20 C 6.768904 4.565712 4.953671 13.457326 3.829718 21 C 6.083205 2.197313 1.321075 12.483453 3.520754 22 C 2.309340 6.452520 7.902710 7.752306 4.739244 23 C 7.345144 5.140580 5.021290 14.397193 4.310287 24 C 2.448479 6.838361 8.750752 5.378756 5.505763 25 C 6.509438 1.320305 1.352107 12.076910 4.057655 26 C 3.734520 7.966516 9.785624 4.820135 6.773409 27 C 2.820505 6.748604 8.843681 4.820529 5.594318 28 C 4.865265 8.865825 10.773457 3.501910 7.877761 29 C 4.201956 7.785105 9.922405 3.501764 6.885889 30 C 5.056012 8.788102 10.840045 2.586259 7.930629 31 C 6.448484 9.941482 12.019026 1.159561 9.250396 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017803 2.715225 4.196072 9.464430 2.150590 34 H 3.977660 3.295388 3.911184 11.033760 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451974 6.765730 10.959599 2.750762 37 H 3.219192 6.383880 7.831074 10.051016 3.485415 38 H 3.790006 2.022842 4.123776 9.716381 1.926985 39 H 5.191654 3.547487 4.891095 11.394731 2.708173 40 H 7.568698 5.763568 5.187536 15.010771 4.704404 41 H 7.498565 5.172977 5.592709 13.845734 4.699414 42 H 6.386688 3.221632 2.148601 13.040671 3.915747 43 H 3.348696 7.281797 8.626852 7.722536 5.747002 44 H 7.239508 2.096557 2.144254 12.324739 4.891243 45 H 4.094888 8.304295 9.957547 5.620081 7.044949 46 H 2.438861 6.064806 8.217693 5.637022 4.838481 47 H 5.828489 9.780628 11.619461 3.483735 8.844217 48 H 4.828515 7.984536 10.186966 3.483564 7.229477 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850223 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473601 6.137139 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919799 5.544063 6.993841 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148080 6.641861 8.275828 6.581783 4.716048 27 C 5.193603 5.855060 7.017642 5.293044 4.109041 28 C 7.334702 7.787169 9.377772 7.640237 5.960083 29 C 6.551965 7.125571 8.283561 6.557375 5.490749 30 C 7.512258 8.002926 9.385561 7.633563 6.287921 31 C 8.883958 9.332427 10.683377 8.931430 7.696352 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736588 39 H 3.718167 3.897219 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758211 6.230440 5.516703 43 H 4.933420 5.329692 7.130499 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334655 6.773760 8.533712 6.910399 4.843385 46 H 4.539677 5.299312 6.185985 4.506487 3.701973 47 H 8.272093 8.666192 10.353236 8.623274 6.853546 48 H 7.011937 7.589999 8.540417 6.864704 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182258 6.836479 4.138223 4.804110 22 C 6.631669 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715188 1.466500 9.231240 9.083486 25 C 4.525718 4.135696 7.347302 5.119577 4.766326 26 C 9.090069 9.062548 2.502876 10.450988 10.430041 27 C 8.091680 7.500139 2.474412 9.379055 8.864390 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407528 8.662814 3.750553 10.676347 10.014059 30 C 10.429322 9.877564 4.258804 11.740257 11.245356 31 C 11.772187 11.092181 5.685482 13.067072 12.447801 32 H 2.762475 3.830729 4.305397 3.980667 4.796941 33 H 4.117804 4.453464 3.630852 5.440121 5.704020 34 H 2.948164 4.200787 4.651003 4.234488 5.202744 35 H 4.557932 3.782476 4.044919 5.573188 4.940649 36 H 3.381483 2.936559 5.318356 4.156432 3.786630 37 H 4.560220 4.568666 4.300818 5.513715 5.517135 38 H 3.949353 2.842644 4.895407 4.994829 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695434 7.065723 4.017383 5.210507 43 H 7.544012 8.250229 2.210283 8.889645 9.512391 44 H 5.393263 4.648676 8.085245 5.858489 5.160897 45 H 9.206321 9.448674 2.733147 10.574219 10.794299 46 H 7.338050 6.552491 2.660212 8.576806 7.901088 47 H 11.206756 11.074429 4.640932 12.568358 12.452168 48 H 9.750080 8.750517 4.615134 10.960479 10.063511 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761451 8.800994 0.000000 24 C 7.896174 2.531850 9.738078 0.000000 25 C 2.087128 7.657129 5.202361 8.122379 0.000000 26 C 8.912006 3.017934 11.033316 1.399095 9.211182 27 C 8.140991 3.764920 9.692038 1.398718 8.031404 28 C 9.995250 4.397659 12.129704 2.417546 10.091970 29 C 9.311955 4.943821 10.918205 2.418290 9.023459 30 C 10.180767 5.202235 12.081998 2.792497 10.010090 31 C 11.436003 6.605466 13.346903 4.219195 11.123359 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780917 6.088336 4.661795 3.880025 34 H 2.642350 4.406185 5.187507 5.937287 4.126707 35 H 6.316049 4.846366 5.701782 4.825974 6.494116 36 H 5.972491 5.788611 4.296802 6.344105 6.424782 37 H 6.863832 4.692768 5.909633 5.329513 7.510075 38 H 3.744431 5.590369 5.040451 5.599361 3.221508 39 H 4.668125 7.182934 3.363000 7.318871 4.213458 40 H 4.589901 8.502854 2.156405 9.959576 5.817656 41 H 5.635221 9.353975 2.137014 9.740754 5.274183 42 H 1.077115 6.822260 4.895847 8.238262 3.143541 43 H 7.510250 1.076282 9.768349 2.937915 8.440963 44 H 3.128000 8.504358 5.727430 8.732399 1.077059 45 H 9.000713 2.719390 11.276757 2.156605 9.518131 46 H 7.564495 4.027198 8.791908 2.139454 7.352933 47 H 10.826340 5.055560 13.115509 3.397028 10.980788 48 H 9.685590 5.882182 11.069374 3.398071 9.184689 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702820 5.015503 6.812530 6.246714 7.051504 34 H 6.926102 6.455747 8.163718 7.767746 8.539677 35 H 6.178042 4.575513 7.103517 5.757172 6.927187 36 H 7.653884 6.268786 8.694728 7.498264 8.630451 37 H 6.517020 5.459030 7.590402 6.699629 7.673560 38 H 6.893150 5.304411 7.759142 6.382751 7.540177 39 H 8.694828 6.926232 9.576349 7.996879 9.269811 40 H 11.122580 10.212838 12.353139 11.537427 12.547661 41 H 11.112821 9.388623 12.037281 10.458568 11.743542 42 H 9.189119 8.637117 10.351251 9.863172 10.662437 43 H 2.908365 4.307738 4.241354 5.305494 5.281464 44 H 9.824008 8.501963 10.603460 9.386333 10.405883 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369752 3.318823 0.000000 34 H 9.909655 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713006 4.021778 2.544818 3.482210 3.454301 39 H 10.416295 4.278374 4.487960 4.651813 3.448700 40 H 13.900917 4.516141 6.118427 4.701626 6.456239 41 H 12.881498 5.765941 6.551649 6.204197 5.486984 42 H 11.963658 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596216 5.166083 5.904499 44 H 11.431888 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859137 6.894174 6.664341 46 H 4.584628 5.546044 4.577600 5.998591 3.685730 47 H 2.667699 8.937591 7.673745 8.976683 8.131001 48 H 2.667345 8.015178 6.766132 8.330164 5.952851 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977972 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337562 4.233710 43 H 6.830315 5.665803 6.565450 8.234395 9.341074 44 H 7.102097 8.264601 3.738402 4.569285 6.585292 45 H 7.989408 6.769457 7.382037 9.192552 11.158762 46 H 5.410842 4.803401 4.449051 5.924460 9.460443 47 H 9.689976 8.521348 8.766922 10.624882 13.251712 48 H 7.718189 7.075896 6.508103 7.981029 11.877253 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468504 4.156261 9.291868 0.000000 45 H 11.550443 9.158540 2.244474 10.208073 0.000000 46 H 8.378231 8.119828 4.776446 7.796125 4.282053 47 H 13.082081 11.137513 4.688969 11.499865 2.448324 48 H 10.402013 10.321848 6.323701 9.439527 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192959530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794796274 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000729 -0.000003214 -0.000002048 2 9 0.000000404 -0.000003338 -0.000000826 3 9 0.000000129 0.000000004 -0.000000529 4 8 -0.000000230 0.000001368 0.000000613 5 7 -0.000000551 -0.000001721 0.000003001 6 7 0.000000349 0.000000157 -0.000001514 7 7 -0.000000898 -0.000000232 0.000003901 8 7 -0.000000947 -0.000002188 0.000005055 9 7 -0.000000322 0.000004871 0.000000338 10 6 0.000000033 -0.000000272 0.000000032 11 6 0.000000444 -0.000000637 -0.000001896 12 6 -0.000000170 -0.000001808 0.000001344 13 6 0.000000076 -0.000000219 -0.000000061 14 6 0.000000597 0.000001009 -0.000003074 15 6 0.000000318 -0.000001092 -0.000001631 16 6 0.000000193 -0.000001745 -0.000000542 17 6 -0.000000157 0.000001399 0.000000089 18 6 0.000000423 -0.000000631 -0.000001167 19 6 0.000000256 -0.000001697 -0.000000731 20 6 -0.000000127 0.000001489 0.000000022 21 6 -0.000000589 -0.000002901 0.000003667 22 6 0.000000503 -0.000002522 -0.000001696 23 6 0.000000113 -0.000000065 -0.000000343 24 6 0.000000167 0.000000503 -0.000000983 25 6 -0.000001069 -0.000000489 0.000005209 26 6 0.000000262 -0.000000212 -0.000001035 27 6 -0.000000011 0.000002358 -0.000000573 28 6 0.000000097 0.000000922 -0.000000801 29 6 -0.000000077 0.000003494 -0.000000188 30 6 -0.000000027 0.000002782 -0.000000296 31 6 -0.000000555 0.000003801 0.000000205 32 1 0.000000630 -0.000001805 -0.000002375 33 1 -0.000000242 -0.000001629 0.000001645 34 1 0.000000039 -0.000003166 0.000000796 35 1 0.000000425 0.000002209 -0.000002602 36 1 0.000000600 0.000001330 -0.000003188 37 1 0.000000919 0.000000718 -0.000004423 38 1 -0.000000518 0.000001426 0.000001915 39 1 -0.000000262 0.000002599 0.000000453 40 1 0.000000430 -0.000002917 -0.000001019 41 1 -0.000000229 0.000002753 0.000000238 42 1 -0.000000383 -0.000004205 0.000003071 43 1 0.000000569 -0.000003414 -0.000001726 44 1 -0.000001383 0.000000426 0.000006213 45 1 0.000000398 -0.000001633 -0.000001359 46 1 -0.000000101 0.000002894 -0.000000560 47 1 0.000000110 0.000000339 -0.000000723 48 1 -0.000000367 0.000004898 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000042 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= -2.05D-11 DEPred=-3.15D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-4.22429147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 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0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.178936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564569 2.599851 2 9 0 -3.557522 -0.954931 1.730068 3 9 0 -6.923281 -0.957162 -1.512496 4 8 0 -0.782777 0.322812 -1.210387 5 7 0 -2.190293 1.985955 0.815383 6 7 0 1.565136 -1.041411 0.233803 7 7 0 -1.982439 2.729203 -0.292509 8 7 0 -3.806060 3.454712 0.810797 9 7 0 8.666777 0.761406 -1.745550 10 6 0 -1.503944 -0.181650 -0.113384 11 6 0 -0.863048 -1.543074 0.272768 12 6 0 -1.380789 0.813996 1.059552 13 6 0 -2.968587 -0.394126 -0.487053 14 6 0 -0.774481 -2.470815 -0.935611 15 6 0 0.493386 -1.361068 0.887106 16 6 0 -3.929601 -0.772978 0.443079 17 6 0 -3.407206 -0.213537 -1.795959 18 6 0 2.658287 -0.932650 1.062059 19 6 0 -5.260555 -0.968883 0.133993 20 6 0 -4.733962 -0.399625 -2.159409 21 6 0 -3.286082 2.421714 1.449372 22 6 0 2.398954 -1.179859 2.382903 23 6 0 -5.637168 -0.774502 -1.182758 24 6 0 3.955665 -0.572924 0.480655 25 6 0 -2.976450 3.597022 -0.247356 26 6 0 5.120975 -0.529126 1.253701 27 6 0 4.036745 -0.264954 -0.881326 28 6 0 6.332997 -0.185616 0.687553 29 6 0 5.244073 0.079179 -1.459162 30 6 0 6.400907 0.121033 -0.675740 31 6 0 7.650890 0.474481 -1.265727 32 1 0 -1.516432 -1.984722 1.025799 33 1 0 -0.338434 1.115716 1.144973 34 1 0 -1.705052 0.377101 1.998834 35 1 0 -0.101387 -2.047792 -1.676926 36 1 0 -1.756119 -2.607146 -1.386207 37 1 0 -0.393863 -3.444503 -0.632646 38 1 0 -1.026619 1.258972 -1.300835 39 1 0 -2.679430 0.074190 -2.539694 40 1 0 -5.971774 -1.258421 0.891837 41 1 0 -5.066948 -0.258659 -3.176645 42 1 0 -3.653545 1.968114 2.354576 43 1 0 3.073662 -1.158560 3.221175 44 1 0 -3.098432 4.356330 -1.001431 45 1 0 5.086156 -0.769684 2.306639 46 1 0 3.136900 -0.298918 -1.476845 47 1 0 7.227907 -0.155448 1.291790 48 1 0 5.297827 0.316195 -2.511828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518764 4.240061 6.279760 0.000000 5 N 4.941265 3.369685 6.040044 2.975045 0.000000 6 N 2.557699 5.337408 8.666596 3.075628 4.858645 7 N 5.852356 4.488269 6.284073 2.841198 1.350203 8 N 7.008632 4.511295 5.880425 4.799398 2.183568 9 N 9.328522 12.824165 15.686226 9.474853 11.222026 10 C 3.786716 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344831 2.384895 3.809207 12 C 3.543449 2.883897 6.361733 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954057 4.141144 6.358592 2.807121 4.993326 15 C 1.743286 4.157570 7.805650 2.977167 4.290670 16 C 5.210131 1.351995 3.580547 3.719839 3.282607 17 C 6.197002 3.606263 3.605012 2.741932 3.624604 18 C 2.533484 6.251641 9.921460 4.310583 5.664613 19 C 6.520861 2.334089 2.340026 4.850394 4.315306 20 C 7.351503 4.101269 2.349992 4.127277 4.583735 21 C 5.785920 3.399148 5.780889 4.212629 1.338873 22 C 1.710330 5.996366 10.105830 5.029232 5.791433 23 C 7.462257 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625939 11.066695 5.110264 6.665786 25 C 6.972085 4.996812 6.157811 4.057102 2.083985 26 C 4.692452 8.701985 12.365240 6.453822 7.744185 27 C 4.963106 8.060294 10.999986 4.866369 6.835307 28 C 6.063484 9.975022 13.459733 7.382068 8.796508 29 C 6.277296 9.418527 12.211525 6.036901 8.004946 30 C 6.748448 10.301259 13.393904 7.206378 8.916844 31 C 8.171239 11.689590 14.646397 8.435212 10.171748 32 H 2.788483 2.392178 6.060762 3.295982 4.032945 33 H 3.236969 3.872008 7.397241 2.524650 2.072518 34 H 3.184662 2.297431 6.429589 3.339557 2.055341 35 H 4.386738 4.974618 6.910480 2.510322 5.181336 36 H 4.820726 3.960560 5.425676 3.092404 5.111955 37 H 3.909466 4.667882 7.042322 3.831149 5.900324 38 H 5.131488 4.526943 6.302910 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892382 40 H 6.938881 2.573587 2.603256 5.817674 4.983113 41 H 8.298859 5.180636 2.589067 4.749568 5.408301 42 H 5.648149 2.990556 5.848304 4.863875 2.123803 43 H 2.442528 6.799814 11.062869 6.058492 6.586731 44 H 7.925327 5.990104 6.566875 4.655661 3.121571 45 H 4.421455 8.664868 12.603473 6.928738 7.922381 46 H 4.892309 7.451841 10.081756 3.977615 6.233294 47 H 6.760439 10.823897 14.448629 8.405991 9.670319 48 H 7.097879 9.900841 12.327837 6.218323 8.362438 6 7 8 9 10 6 N 0.000000 7 N 5.203828 0.000000 8 N 7.028357 2.251498 0.000000 9 N 7.589551 10.926543 13.013857 0.000000 10 C 3.206086 2.955353 4.401929 10.343930 0.000000 11 C 2.479771 4.452520 5.824832 10.010085 1.553492 12 C 3.578111 2.420345 3.594050 10.431920 1.543457 13 C 4.636082 3.281085 4.147208 11.760134 1.526418 14 C 2.980693 5.377075 6.881300 10.012022 2.539380 15 C 1.295235 4.924584 6.456222 8.845343 2.526131 16 C 5.505269 4.074040 4.245450 12.876845 2.557954 17 C 5.434105 3.598617 4.517778 12.113386 2.540567 18 C 1.375796 6.064682 7.816640 6.845031 4.389742 19 C 6.826806 4.960221 4.705509 14.159701 3.846174 20 C 6.768899 4.565715 4.953690 13.457305 3.829718 21 C 6.083188 2.197313 1.321075 12.483389 3.520757 22 C 2.309341 6.452535 7.902719 7.752305 4.739250 23 C 7.345140 5.140578 5.021302 14.397173 4.310287 24 C 2.448478 6.838341 8.750726 5.378755 5.505752 25 C 6.509423 1.320305 1.352107 12.076839 4.057657 26 C 3.734517 7.966553 9.785657 4.820134 6.773420 27 C 2.820505 6.748501 8.843573 4.820528 5.594275 28 C 4.865262 8.865843 10.773470 3.501909 7.877764 29 C 4.201955 7.784997 9.922290 3.501764 6.885847 30 C 5.056009 8.788055 10.839990 2.586259 7.930608 31 C 6.448481 9.941426 12.018961 1.159561 9.250372 32 H 3.318608 4.916930 5.905597 10.905014 2.132830 33 H 3.017782 2.715226 4.196070 9.464379 2.150590 34 H 3.977643 3.295389 3.911184 11.033719 2.194109 35 H 2.727817 5.317391 7.084555 9.207443 2.809682 36 H 4.013314 5.451974 6.765738 10.959608 2.750764 37 H 3.219202 6.383879 7.831078 10.051041 3.485416 38 H 3.789997 2.022842 4.123779 9.716340 1.926985 39 H 5.191647 3.547496 4.891116 11.394707 2.708173 40 H 7.568694 5.763560 5.187534 15.010752 4.704403 41 H 7.498560 5.172983 5.592733 13.845713 4.699414 42 H 6.386670 3.221632 2.148601 13.040610 3.915749 43 H 3.348696 7.281815 8.626863 7.722536 5.747009 44 H 7.239494 2.096557 2.144254 12.324663 4.891245 45 H 4.094883 8.304386 9.957639 5.620082 7.044979 46 H 2.438863 6.064636 8.217527 5.637023 4.838410 47 H 5.828485 9.780679 11.619511 3.483734 8.844231 48 H 4.828515 7.984376 10.186799 3.483564 7.229417 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839039 4.483952 17 C 3.538367 3.649128 1.392205 3.573059 4.871374 18 C 3.659972 4.400559 5.861013 4.259170 2.213808 19 C 4.437006 4.368970 2.443187 4.850228 5.816255 20 C 4.712424 4.803994 2.431738 4.633034 6.126238 21 C 4.793229 2.523263 3.432128 5.994425 5.376799 22 C 3.901955 4.473609 6.137143 4.769674 2.429288 23 C 5.049899 5.066364 2.783885 5.155996 6.497083 24 C 4.919797 5.544043 6.993832 5.289809 3.574038 25 C 5.581898 3.464011 3.998347 6.491611 6.157063 26 C 6.148077 6.641883 8.275836 6.581765 4.716047 27 C 5.193601 5.854983 7.017607 5.293077 4.109040 28 C 7.334699 7.787176 9.377774 7.640225 5.960081 29 C 6.551963 7.125495 8.283526 6.557406 5.490748 30 C 7.512255 8.002890 9.385543 7.633571 6.287918 31 C 8.883954 9.332386 10.683356 8.931440 7.696349 32 H 1.090422 2.802207 2.632010 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625430 34 H 2.715759 1.085484 2.893259 4.193753 3.015013 35 H 2.153178 4.161131 3.517278 1.086992 2.720221 36 H 2.163798 4.222183 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756099 3.736591 39 H 3.718162 3.897224 2.125150 3.560754 4.885661 40 H 5.153965 5.039860 3.415769 5.641040 6.465977 41 H 5.587571 5.716968 3.413997 5.323641 6.974718 42 H 4.944617 2.859106 3.758218 6.230444 5.516698 43 H 4.933420 5.329702 7.130504 5.814558 3.485213 44 H 6.436109 4.443656 4.779987 7.212142 7.011160 45 H 6.334650 6.773822 8.533736 6.910362 4.843382 46 H 4.539676 5.299190 6.185930 4.506547 3.701971 47 H 8.272089 8.666222 10.353248 8.623250 6.853544 48 H 7.011935 7.589893 8.540367 6.864751 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743560 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182272 6.836468 4.138226 4.804124 22 C 6.631672 7.218599 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887892 7.715180 1.466500 9.231233 9.083478 25 C 4.525715 4.135708 7.347296 5.119575 4.766338 26 C 9.090076 9.062555 2.502876 10.450994 10.430046 27 C 8.091650 7.500107 2.474411 9.379028 8.864363 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407496 8.662780 3.750552 10.676319 10.014029 30 C 10.429305 9.877546 4.258803 11.740242 11.245340 31 C 11.772167 11.092159 5.685480 13.067054 12.447782 32 H 2.762475 3.830724 4.305398 3.980666 4.796935 33 H 4.117803 4.453466 3.630842 5.440120 5.704022 34 H 2.948164 4.200791 4.650992 4.234490 5.202748 35 H 4.557937 3.782472 4.044921 5.573193 4.940647 36 H 3.381491 2.936554 5.318357 4.156439 3.786626 37 H 4.560227 4.568662 4.300820 5.513720 5.517131 38 H 3.949349 2.842645 4.895407 4.994826 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353150 4.695447 7.065710 4.017390 5.210523 43 H 7.544016 8.250233 2.210283 8.889648 9.512394 44 H 5.393260 4.648688 8.085241 5.858486 5.160909 45 H 9.206342 9.448694 2.733146 10.574238 10.794316 46 H 7.338002 6.552439 2.660211 8.576765 7.901044 47 H 11.206767 11.074439 4.640931 12.568367 12.452176 48 H 9.750035 8.750468 4.615133 10.960438 10.063467 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761461 8.800996 0.000000 24 C 7.896149 2.531850 9.738071 0.000000 25 C 2.087129 7.657143 5.202367 8.122356 0.000000 26 C 8.912034 3.017937 11.033321 1.399094 9.211219 27 C 8.140893 3.764918 9.692012 1.398718 8.031294 28 C 9.995261 4.397662 12.129704 2.417545 10.091988 29 C 9.311852 4.943819 10.918177 2.418290 9.023342 30 C 10.180717 5.202235 12.081983 2.792497 10.010037 31 C 11.435945 6.605465 13.346885 4.219194 11.123295 32 H 4.767364 4.221349 4.829371 5.677517 5.908337 33 H 3.238352 3.780930 6.088337 4.661770 3.880024 34 H 2.642349 4.406189 5.187510 5.937266 4.126708 35 H 6.316051 4.846362 5.701784 4.825978 6.494119 36 H 5.972498 5.788607 4.296804 6.344108 6.424787 37 H 6.863835 4.692758 5.909634 5.329522 7.510078 38 H 3.744433 5.590383 5.040449 5.599348 3.221511 39 H 4.668141 7.182938 3.363000 7.318863 4.213475 40 H 4.589900 8.502856 2.156405 9.959570 5.817650 41 H 5.635238 9.353977 2.137014 9.740747 5.274200 42 H 1.077115 6.822264 4.895859 8.238235 3.143541 43 H 7.510259 1.076282 9.768351 2.937915 8.440978 44 H 3.128000 8.504373 5.727434 8.732376 1.077059 45 H 9.000795 2.719396 11.276773 2.156605 9.518227 46 H 7.564344 4.027192 8.791868 2.139454 7.352758 47 H 10.826383 5.055564 13.115517 3.397027 10.980843 48 H 9.685443 5.882179 11.069334 3.398071 9.184515 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798961 6.118211 8.060070 7.492606 8.367419 33 H 5.702847 5.015409 6.812539 6.246624 7.051462 34 H 6.926118 6.455679 8.163722 7.767679 8.539643 35 H 6.178024 4.575547 7.103504 5.757202 6.927194 36 H 7.653868 6.268814 8.694716 7.498290 8.630458 37 H 6.516991 5.459090 7.590384 6.699686 7.673579 38 H 6.893175 5.304337 7.759154 6.382677 7.540146 39 H 8.694835 6.926197 9.576350 7.996842 9.269792 40 H 11.122585 10.212813 12.353139 11.537400 12.547647 41 H 11.112825 9.388597 12.037280 10.458539 11.743526 42 H 9.189142 8.637026 10.351258 9.863076 10.662389 43 H 2.908372 4.307734 4.241359 5.305490 5.281464 44 H 9.824049 8.501849 10.603480 9.386209 10.405828 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369704 3.318825 0.000000 34 H 9.909616 2.561364 1.772647 0.000000 35 H 8.162643 3.051402 4.245832 4.686476 0.000000 36 H 9.899634 2.502526 4.719788 4.512964 1.770743 37 H 8.970913 2.478217 4.894752 4.821676 1.768294 38 H 8.712968 4.021778 2.544818 3.482210 3.454300 39 H 10.416273 4.278368 4.487963 4.651817 3.448693 40 H 13.900900 4.516142 6.118425 4.701627 6.456244 41 H 12.881479 5.765934 6.551651 6.204202 5.486980 42 H 11.963602 4.685916 3.630383 2.540570 6.708079 43 H 6.614387 5.154724 4.596231 5.166089 5.904495 44 H 11.431820 6.842611 4.767202 5.174685 7.102911 45 H 4.570296 6.834547 5.859213 6.894228 6.664305 46 H 4.584629 5.546049 4.577452 5.998488 3.685797 47 H 2.667699 8.937587 7.673782 8.976708 8.130977 48 H 2.667345 8.015182 6.766008 8.330072 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792654 0.000000 39 H 3.061470 4.608888 2.381232 0.000000 40 H 4.977981 6.181917 5.966544 4.938703 0.000000 41 H 4.436514 6.201553 4.705967 2.493339 4.286115 42 H 6.206987 6.988951 4.556934 5.337576 4.233712 43 H 6.830311 5.665792 6.565465 8.234400 9.341076 44 H 7.102102 8.264604 3.738405 4.569303 6.585286 45 H 7.989374 6.769392 7.382096 9.192573 11.158780 46 H 5.410893 4.803505 4.448921 5.924404 9.460404 47 H 9.689954 8.521310 8.766954 10.624892 13.251721 48 H 7.718231 7.075981 6.507991 7.980976 11.877216 41 42 43 44 45 41 H 0.000000 42 H 6.127857 0.000000 43 H 10.392856 7.468761 0.000000 44 H 5.468522 4.156261 9.291886 0.000000 45 H 11.550458 9.158614 2.244489 10.208175 0.000000 46 H 8.378190 8.119690 4.776439 7.795943 4.282052 47 H 13.082088 11.137550 4.688977 11.499925 2.448326 48 H 10.401971 10.321714 6.323696 9.439341 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200512135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802348917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2799 2623. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003350 -0.000002087 2 9 0.000000402 -0.000003344 -0.000000848 3 9 0.000000143 0.000000006 -0.000000499 4 8 -0.000000234 0.000001398 0.000000629 5 7 -0.000000404 -0.000001758 0.000002858 6 7 0.000000401 0.000000162 -0.000001390 7 7 -0.000000771 -0.000000087 0.000004071 8 7 -0.000000981 -0.000002161 0.000005042 9 7 -0.000000431 0.000004800 0.000000371 10 6 0.000000033 -0.000000313 -0.000000014 11 6 0.000000390 -0.000000511 -0.000001789 12 6 -0.000000252 -0.000001770 0.000001315 13 6 0.000000010 -0.000000216 -0.000000228 14 6 0.000000618 0.000000958 -0.000003150 15 6 0.000000376 -0.000001020 -0.000001624 16 6 0.000000169 -0.000001770 -0.000000476 17 6 -0.000000082 0.000001405 0.000000211 18 6 0.000000332 -0.000000731 -0.000001302 19 6 0.000000363 -0.000001704 -0.000000631 20 6 -0.000000151 0.000001486 0.000000044 21 6 -0.000000601 -0.000002901 0.000003673 22 6 0.000000528 -0.000002387 -0.000001683 23 6 0.000000045 -0.000000056 -0.000000515 24 6 0.000000196 0.000000468 -0.000000949 25 6 -0.000001155 -0.000000670 0.000005174 26 6 0.000000229 -0.000000171 -0.000001060 27 6 -0.000000052 0.000002342 -0.000000655 28 6 0.000000034 0.000000873 -0.000000527 29 6 -0.000000291 0.000003433 -0.000000240 30 6 -0.000000133 0.000002730 -0.000000315 31 6 -0.000000127 0.000003993 0.000000030 32 1 0.000000666 -0.000001827 -0.000002382 33 1 -0.000000247 -0.000001639 0.000001659 34 1 0.000000032 -0.000003188 0.000000771 35 1 0.000000423 0.000002203 -0.000002584 36 1 0.000000605 0.000001341 -0.000003181 37 1 0.000000906 0.000000724 -0.000004417 38 1 -0.000000513 0.000001426 0.000001902 39 1 -0.000000275 0.000002607 0.000000487 40 1 0.000000396 -0.000002931 -0.000001017 41 1 -0.000000241 0.000002764 0.000000234 42 1 -0.000000405 -0.000004184 0.000003143 43 1 0.000000581 -0.000003377 -0.000001699 44 1 -0.000001370 0.000000424 0.000006217 45 1 0.000000412 -0.000001594 -0.000001349 46 1 -0.000000048 0.000002864 -0.000000535 47 1 0.000000145 0.000000381 -0.000000721 48 1 -0.000000333 0.000004872 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 2.18D-11 DEPred=-3.18D-11 R=-6.87D-01 Trust test=-6.87D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.93545702D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.126423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564554 2.599848 2 9 0 -3.557523 -0.954953 1.730062 3 9 0 -6.923278 -0.957162 -1.512506 4 8 0 -0.782779 0.322829 -1.210379 5 7 0 -2.190304 1.985953 0.815399 6 7 0 1.565140 -1.041408 0.233798 7 7 0 -1.982447 2.729210 -0.292487 8 7 0 -3.806081 3.454699 0.810812 9 7 0 8.666791 0.761369 -1.745558 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272764 12 6 0 -1.380798 0.813995 1.059563 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774475 -2.470802 -0.935621 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772988 0.443074 17 6 0 -3.407206 -0.213520 -1.795958 18 6 0 2.658290 -0.932643 1.062055 19 6 0 -5.260553 -0.968895 0.133984 20 6 0 -4.733961 -0.399609 -2.159411 21 6 0 -3.286101 2.421701 1.449383 22 6 0 2.398955 -1.179844 2.382901 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976466 3.597021 -0.247335 26 6 0 5.120971 -0.529083 1.253708 27 6 0 4.036761 -0.265005 -0.881341 28 6 0 6.332996 -0.185582 0.687559 29 6 0 5.244091 0.079119 -1.459177 30 6 0 6.400917 0.121015 -0.675745 31 6 0 7.650902 0.474454 -1.265733 32 1 0 -1.516427 -1.984723 1.025792 33 1 0 -0.338443 1.115717 1.144990 34 1 0 -1.705062 0.377092 1.998841 35 1 0 -0.101382 -2.047772 -1.676933 36 1 0 -1.756113 -2.607131 -1.386219 37 1 0 -0.393856 -3.444490 -0.632663 38 1 0 -1.026622 1.258989 -1.300820 39 1 0 -2.679431 0.074218 -2.539688 40 1 0 -5.971773 -1.258444 0.891824 41 1 0 -5.066947 -0.258633 -3.176645 42 1 0 -3.653566 1.968092 2.354583 43 1 0 3.073661 -1.158543 3.221173 44 1 0 -3.098447 4.356333 -1.001406 45 1 0 5.086144 -0.769598 2.306655 46 1 0 3.136923 -0.299002 -1.476868 47 1 0 7.227898 -0.155380 1.291805 48 1 0 5.297853 0.316094 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941252 3.369692 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858656 7 N 5.852342 4.488276 6.284075 2.841197 1.350203 8 N 7.008622 4.511300 5.880412 4.799394 2.183568 9 N 9.328522 12.824178 15.686233 9.474867 11.222059 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141138 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785910 3.399152 5.780879 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029226 5.791427 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066699 5.110269 6.665800 25 C 6.972072 4.996818 6.157805 4.057098 2.083985 26 C 4.692452 8.701985 12.365239 6.453815 7.744176 27 C 4.963107 8.060310 10.999995 4.866392 6.835355 28 C 6.063484 9.975024 13.459733 7.382066 8.796508 29 C 6.277297 9.418544 12.211536 6.036924 8.004995 30 C 6.748448 10.301269 13.393910 7.206389 8.916871 31 C 8.171240 11.689601 14.646404 8.435225 10.171778 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524652 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910480 2.510324 5.181337 36 H 4.820731 3.960553 5.425674 3.092404 5.111953 37 H 3.909476 4.667874 7.042320 3.831150 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408295 42 H 5.648143 2.990559 5.848291 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586724 44 H 7.925314 5.990110 6.566870 4.655657 3.121571 45 H 4.421454 8.664860 12.603468 6.928721 7.922348 46 H 4.892311 7.451864 10.081770 3.977656 6.233366 47 H 6.760438 10.823895 14.448627 8.405983 9.670306 48 H 7.097880 9.900863 12.327852 6.218357 8.362507 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926577 13.013900 0.000000 10 C 3.206091 2.955353 4.401925 10.343943 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578122 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281087 4.147200 11.760145 1.526418 14 C 2.980689 5.377076 6.881295 10.012014 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074046 4.245447 12.876857 2.557954 17 C 5.434109 3.598615 4.517763 12.113396 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389745 19 C 6.826809 4.960226 4.705504 14.159711 3.846174 20 C 6.768902 4.565714 4.953673 13.457313 3.829718 21 C 6.083199 2.197313 1.321075 12.483427 3.520754 22 C 2.309340 6.452526 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021290 14.397181 4.310287 24 C 2.448478 6.838352 8.750744 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076879 4.057655 26 C 3.734518 7.966539 9.785649 4.820135 6.773416 27 C 2.820504 6.748551 8.843627 4.820528 5.594296 28 C 4.865263 8.865839 10.773473 3.501910 7.877765 29 C 4.201955 7.785050 9.922349 3.501764 6.885868 30 C 5.056010 8.788081 10.840024 2.586259 7.930619 31 C 6.448483 9.941456 12.019000 1.159561 9.250385 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464410 2.150590 34 H 3.977655 3.295389 3.911184 11.033745 2.194109 35 H 2.727813 5.317392 7.084551 9.207434 2.809683 36 H 4.013311 5.451974 6.765729 10.959600 2.750763 37 H 3.219196 6.383880 7.831073 10.051026 3.485416 38 H 3.790002 2.022841 4.123775 9.716361 1.926985 39 H 5.191650 3.547490 4.891098 11.394716 2.708172 40 H 7.568696 5.763566 5.187533 15.010762 4.704404 41 H 7.498563 5.172979 5.592712 13.845720 4.699414 42 H 6.386682 3.221632 2.148601 13.040648 3.915747 43 H 3.348696 7.281803 8.626859 7.722536 5.747005 44 H 7.239502 2.096557 2.144253 12.324705 4.891242 45 H 4.094885 8.304347 9.957605 5.620082 7.044967 46 H 2.438862 6.064716 8.217606 5.637022 4.838443 47 H 5.828486 9.780660 11.619498 3.483735 8.844227 48 H 4.828515 7.984453 10.186882 3.483564 7.229445 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432122 5.994421 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491607 6.157062 26 C 6.148078 6.641878 8.275833 6.581772 4.716047 27 C 5.193602 5.855022 7.017623 5.293059 4.109040 28 C 7.334700 7.787178 9.377775 7.640228 5.960082 29 C 6.551963 7.125535 8.283542 6.557389 5.490748 30 C 7.512256 8.002912 9.385552 7.633564 6.287919 31 C 8.883955 9.332410 10.683367 8.931432 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758211 6.230440 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334653 6.773798 8.533727 6.910377 4.843384 46 H 4.539676 5.299249 6.185955 4.506517 3.701972 47 H 8.272091 8.666214 10.353244 8.623259 6.853545 48 H 7.011935 7.589947 8.540390 6.864726 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182260 6.836477 4.138221 4.804111 22 C 6.631672 7.218597 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715184 1.466500 9.231237 9.083482 25 C 4.525716 4.135697 7.347301 5.119575 4.766327 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091664 7.500121 2.474412 9.379040 8.864374 28 C 10.282301 10.051874 3.768529 11.633160 11.429286 29 C 9.407511 8.662795 3.750553 10.676332 10.014042 30 C 10.429314 9.877554 4.258803 11.740250 11.245346 31 C 11.772178 11.092169 5.685481 13.067063 12.447790 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948163 4.200787 4.651001 4.234488 5.202745 35 H 4.557934 3.782475 4.044918 5.573190 4.940648 36 H 3.381485 2.936557 5.318356 4.156433 3.786629 37 H 4.560222 4.568665 4.300819 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353145 4.695435 7.065721 4.017383 5.210509 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393261 4.648678 8.085244 5.858486 5.160898 45 H 9.206335 9.448686 2.733147 10.574232 10.794309 46 H 7.338024 6.552461 2.660211 8.576783 7.901063 47 H 11.206765 11.074435 4.640932 12.568365 12.452173 48 H 9.750056 8.750489 4.615133 10.960456 10.063485 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761452 8.800996 0.000000 24 C 7.896167 2.531850 9.738074 0.000000 25 C 2.087128 7.657135 5.202361 8.122370 0.000000 26 C 8.912029 3.017936 11.033320 1.399094 9.211207 27 C 8.140944 3.764919 9.692023 1.398718 8.031348 28 C 9.995265 4.397661 12.129704 2.417545 10.091986 29 C 9.311906 4.943820 10.918189 2.418290 9.023400 30 C 10.180748 5.202235 12.081990 2.792497 10.010068 31 C 11.435980 6.605466 13.346892 4.219194 11.123331 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661787 3.880025 34 H 2.642349 4.406190 5.187507 5.937281 4.126707 35 H 6.316049 4.846364 5.701783 4.825974 6.494116 36 H 5.972491 5.788609 4.296802 6.344104 6.424781 37 H 6.863832 4.692764 5.909633 5.329516 7.510075 38 H 3.744430 5.590374 5.040450 5.599355 3.221507 39 H 4.668127 7.182935 3.363000 7.318866 4.213460 40 H 4.589899 8.502857 2.156405 9.959574 5.817653 41 H 5.635223 9.353976 2.137014 9.740750 5.274186 42 H 1.077115 6.822266 4.895847 8.238254 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504365 5.727429 8.732389 1.077059 45 H 9.000766 2.719394 11.276767 2.156605 9.518188 46 H 7.564416 4.027195 8.791885 2.139454 7.352840 47 H 10.826373 5.055563 13.115514 3.397027 10.980825 48 H 9.685517 5.882181 11.069351 3.398071 9.184600 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015458 6.812541 6.246672 7.051488 34 H 6.926118 6.455716 8.163727 7.767716 8.539665 35 H 6.178029 4.575528 7.103506 5.757185 6.927187 36 H 7.653873 6.268799 8.694719 7.498274 8.630451 37 H 6.517002 5.459060 7.590389 6.699657 7.673567 38 H 6.893164 5.304372 7.759150 6.382712 7.540162 39 H 8.694831 6.926212 9.576349 7.996857 9.269800 40 H 11.122585 10.212824 12.353141 11.537413 12.547655 41 H 11.112823 9.388608 12.037280 10.458551 11.743532 42 H 9.189140 8.637074 10.351265 9.863127 10.662420 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824035 8.501904 10.603476 9.386270 10.405859 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369733 3.318823 0.000000 34 H 9.909641 2.561362 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719788 4.512962 1.770743 37 H 8.970899 2.478216 4.894753 4.821676 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454302 39 H 10.416282 4.278372 4.487961 4.651814 3.448699 40 H 13.900909 4.516142 6.118426 4.701626 6.456241 41 H 12.881486 5.765940 6.551650 6.204198 5.486983 42 H 11.963638 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166088 5.904496 44 H 11.431857 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859183 6.894210 6.664319 46 H 4.584629 5.546046 4.577525 5.998539 3.685763 47 H 2.667699 8.937588 7.673771 8.976704 8.130985 48 H 2.667345 8.015179 6.766072 8.330120 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608894 2.381229 0.000000 40 H 4.977974 6.181910 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337564 4.233708 43 H 6.830314 5.665799 6.565455 8.234397 9.341078 44 H 7.102096 8.264601 3.738402 4.569288 6.585289 45 H 7.989389 6.769420 7.382070 9.192564 11.158775 46 H 5.410867 4.803455 4.448981 5.924428 9.460421 47 H 9.689961 8.521324 8.766941 10.624887 13.251719 48 H 7.718208 7.075938 6.508044 7.980998 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468507 4.156261 9.291875 0.000000 45 H 11.550452 9.158590 2.244484 10.208133 0.000000 46 H 8.378207 8.119757 4.776442 7.796027 4.282053 47 H 13.082084 11.137544 4.688975 11.499904 2.448325 48 H 10.401987 10.321782 6.323698 9.439430 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197070165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798906880 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003286 -0.000001918 2 9 0.000000393 -0.000003342 -0.000000817 3 9 0.000000067 -0.000000006 -0.000000543 4 8 -0.000000245 0.000001373 0.000000663 5 7 -0.000000571 -0.000001723 0.000003054 6 7 0.000000076 0.000000026 -0.000001135 7 7 -0.000000899 -0.000000246 0.000003846 8 7 -0.000000914 -0.000002241 0.000005042 9 7 -0.000000373 0.000004862 0.000000358 10 6 0.000000012 -0.000000336 0.000000004 11 6 0.000000488 -0.000000629 -0.000001758 12 6 -0.000000104 -0.000001858 0.000001337 13 6 0.000000015 -0.000000206 -0.000000116 14 6 0.000000612 0.000001046 -0.000003058 15 6 0.000000780 -0.000000931 -0.000002039 16 6 0.000000340 -0.000001704 -0.000000608 17 6 -0.000000116 0.000001390 0.000000188 18 6 0.000000175 -0.000000559 -0.000001793 19 6 0.000000226 -0.000001719 -0.000000662 20 6 -0.000000047 0.000001513 -0.000000010 21 6 -0.000000619 -0.000002862 0.000003681 22 6 0.000000603 -0.000002542 -0.000001554 23 6 0.000000094 -0.000000059 -0.000000382 24 6 0.000000143 0.000000515 -0.000001036 25 6 -0.000001092 -0.000000424 0.000005245 26 6 0.000000291 -0.000000204 -0.000001014 27 6 0.000000023 0.000002365 -0.000000593 28 6 0.000000169 0.000000962 -0.000000892 29 6 -0.000000068 0.000003472 -0.000000107 30 6 -0.000000103 0.000002773 -0.000000316 31 6 -0.000000531 0.000003799 0.000000205 32 1 0.000000633 -0.000001801 -0.000002397 33 1 -0.000000275 -0.000001618 0.000001648 34 1 0.000000039 -0.000003149 0.000000789 35 1 0.000000404 0.000002187 -0.000002582 36 1 0.000000612 0.000001324 -0.000003191 37 1 0.000000914 0.000000728 -0.000004439 38 1 -0.000000502 0.000001414 0.000001902 39 1 -0.000000292 0.000002590 0.000000472 40 1 0.000000411 -0.000002925 -0.000001003 41 1 -0.000000245 0.000002752 0.000000239 42 1 -0.000000374 -0.000004205 0.000003051 43 1 0.000000685 -0.000003414 -0.000001561 44 1 -0.000001378 0.000000422 0.000006215 45 1 0.000000392 -0.000001637 -0.000001304 46 1 -0.000000069 0.000002883 -0.000000522 47 1 0.000000110 0.000000346 -0.000000714 48 1 -0.000000365 0.000004883 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000051 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= 2.27D-12 DEPred=-8.13D-12 R=-2.80D-01 Trust test=-2.80D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.21057657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23206 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 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0.00000 0.00001 0.00001 0.00745 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.659852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564571 2.599856 2 9 0 -3.557525 -0.954925 1.730070 3 9 0 -6.923279 -0.957161 -1.512499 4 8 0 -0.782775 0.322806 -1.210386 5 7 0 -2.190291 1.985956 0.815378 6 7 0 1.565135 -1.041412 0.233807 7 7 0 -1.982435 2.729201 -0.292516 8 7 0 -3.806056 3.454715 0.810787 9 7 0 8.666769 0.761418 -1.745553 10 6 0 -1.503943 -0.181652 -0.113383 11 6 0 -0.863049 -1.543076 0.272774 12 6 0 -1.380788 0.813997 1.059551 13 6 0 -2.968586 -0.394127 -0.487053 14 6 0 -0.774482 -2.470821 -0.935602 15 6 0 0.493386 -1.361070 0.887111 16 6 0 -3.929601 -0.772976 0.443079 17 6 0 -3.407203 -0.213543 -1.795960 18 6 0 2.658287 -0.932652 1.062061 19 6 0 -5.260555 -0.968880 0.133992 20 6 0 -4.733958 -0.399630 -2.159411 21 6 0 -3.286080 2.421718 1.449365 22 6 0 2.398956 -1.179861 2.382906 23 6 0 -5.637167 -0.774502 -1.182760 24 6 0 3.955663 -0.572924 0.480656 25 6 0 -2.976445 3.597021 -0.247366 26 6 0 5.120978 -0.529151 1.253695 27 6 0 4.036737 -0.264928 -0.881320 28 6 0 6.333000 -0.185637 0.687546 29 6 0 5.244063 0.079209 -1.459156 30 6 0 6.400903 0.121039 -0.675741 31 6 0 7.650883 0.474491 -1.265729 32 1 0 -1.516433 -1.984721 1.025807 33 1 0 -0.338433 1.115715 1.144972 34 1 0 -1.705053 0.377104 1.998834 35 1 0 -0.101388 -2.047801 -1.676918 36 1 0 -1.756120 -2.607152 -1.386198 37 1 0 -0.393866 -3.444508 -0.632634 38 1 0 -1.026615 1.258966 -1.300837 39 1 0 -2.679426 0.074182 -2.539694 40 1 0 -5.971776 -1.258414 0.891836 41 1 0 -5.066944 -0.258666 -3.176647 42 1 0 -3.653543 1.968121 2.354570 43 1 0 3.073664 -1.158559 3.221177 44 1 0 -3.098425 4.356327 -1.001443 45 1 0 5.086165 -0.769731 2.306629 46 1 0 3.136888 -0.298875 -1.476833 47 1 0 7.227914 -0.155488 1.291778 48 1 0 5.297812 0.316245 -2.511818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433283 0.000000 3 F 8.723991 4.673603 0.000000 4 O 4.518765 4.240061 6.279760 0.000000 5 N 4.941269 3.369684 6.040044 2.975045 0.000000 6 N 2.557699 5.337408 8.666594 3.075624 4.858642 7 N 5.852360 4.488268 6.284073 2.841198 1.350203 8 N 7.008637 4.511294 5.880424 4.799398 2.183568 9 N 9.328521 12.824163 15.686218 9.474844 11.222014 10 C 3.786718 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384895 3.809207 12 C 3.543453 2.883897 6.361733 2.398230 1.445131 13 C 4.970093 2.361562 4.124093 2.411426 2.822564 14 C 3.954055 4.141143 6.358591 2.807121 4.993326 15 C 1.743286 4.157572 7.805651 2.977166 4.290669 16 C 5.210135 1.351995 3.580547 3.719839 3.282607 17 C 6.197004 3.606262 3.605012 2.741932 3.624604 18 C 2.533484 6.251643 9.921460 4.310580 5.664612 19 C 6.520865 2.334089 2.340026 4.850394 4.315306 20 C 7.351505 4.101269 2.349992 4.127277 4.583736 21 C 5.785925 3.399147 5.780890 4.212629 1.338873 22 C 1.710330 5.996370 10.105832 5.029231 5.791435 23 C 7.462260 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625939 11.066693 5.110259 6.665782 25 C 6.972089 4.996811 6.157811 4.057102 2.083985 26 C 4.692453 8.701990 12.365240 6.453823 7.744194 27 C 4.963105 8.060289 10.999978 4.866354 6.835286 28 C 6.063485 9.975025 13.459732 7.382067 8.796513 29 C 6.277295 9.418521 12.211516 6.036887 8.004924 30 C 6.748448 10.301257 13.393898 7.206371 8.916836 31 C 8.171239 11.689587 14.646390 8.435204 10.171737 32 H 2.788483 2.392179 6.060764 3.295982 4.032944 33 H 3.236973 3.872008 7.397241 2.524650 2.072518 34 H 3.184668 2.297431 6.429589 3.339557 2.055341 35 H 4.386736 4.974617 6.910479 2.510322 5.181337 36 H 4.820725 3.960560 5.425675 3.092405 5.111955 37 H 3.909463 4.667882 7.042321 3.831150 5.900324 38 H 5.131490 4.526943 6.302909 0.971615 2.522107 39 H 6.390492 4.478951 4.486545 2.329412 3.892383 40 H 6.938885 2.573587 2.603256 5.817674 4.983113 41 H 8.298861 5.180636 2.589067 4.749568 5.408302 42 H 5.648155 2.990555 5.848305 4.863876 2.123803 43 H 2.442528 6.799818 11.062871 6.058491 6.586734 44 H 7.925331 5.990103 6.566874 4.655661 3.121571 45 H 4.421455 8.664877 12.603477 6.928744 7.922402 46 H 4.892308 7.451831 10.081744 3.977591 6.233258 47 H 6.760439 10.823903 14.448630 8.405993 9.670332 48 H 7.097878 9.900831 12.327825 6.218303 8.362407 6 7 8 9 10 6 N 0.000000 7 N 5.203825 0.000000 8 N 7.028354 2.251498 0.000000 9 N 7.589550 10.926528 13.013842 0.000000 10 C 3.206083 2.955353 4.401929 10.343924 0.000000 11 C 2.479770 4.452519 5.824831 10.010083 1.553492 12 C 3.578109 2.420345 3.594050 10.431912 1.543457 13 C 4.636080 3.281085 4.147207 11.760127 1.526418 14 C 2.980694 5.377076 6.881300 10.012024 2.539380 15 C 1.295235 4.924583 6.456222 8.845342 2.526131 16 C 5.505268 4.074040 4.245449 12.876840 2.557954 17 C 5.434102 3.598618 4.517778 12.113377 2.540567 18 C 1.375796 6.064680 7.816639 6.845030 4.389741 19 C 6.826805 4.960220 4.705508 14.159696 3.846174 20 C 6.768896 4.565716 4.953690 13.457296 3.829718 21 C 6.083185 2.197313 1.321075 12.483377 3.520757 22 C 2.309341 6.452537 7.902722 7.752305 4.739251 23 C 7.345138 5.140578 5.021302 14.397165 4.310287 24 C 2.448477 6.838335 8.750722 5.378754 5.505750 25 C 6.509419 1.320305 1.352107 12.076822 4.057657 26 C 3.734516 7.966562 9.785668 4.820134 6.773422 27 C 2.820505 6.748475 8.843549 4.820528 5.594265 28 C 4.865261 8.865847 10.773477 3.501909 7.877765 29 C 4.201955 7.784971 9.922265 3.501764 6.885837 30 C 5.056008 8.788044 10.839980 2.586259 7.930603 31 C 6.448481 9.941412 12.018948 1.159561 9.250366 32 H 3.318608 4.916929 5.905596 10.905014 2.132830 33 H 3.017779 2.715226 4.196071 9.464371 2.150590 34 H 3.977643 3.295389 3.911183 11.033713 2.194109 35 H 2.727817 5.317392 7.084555 9.207443 2.809682 36 H 4.013314 5.451974 6.765738 10.959609 2.750764 37 H 3.219204 6.383879 7.831078 10.051046 3.485416 38 H 3.789993 2.022843 4.123779 9.716328 1.926985 39 H 5.191643 3.547497 4.891117 11.394696 2.708172 40 H 7.568694 5.763559 5.187533 15.010748 4.704403 41 H 7.498557 5.172984 5.592733 13.845702 4.699414 42 H 6.386668 3.221632 2.148601 13.040600 3.915750 43 H 3.348696 7.281816 8.626866 7.722535 5.747010 44 H 7.239491 2.096557 2.144253 12.324645 4.891245 45 H 4.094882 8.304408 9.957665 5.620082 7.044986 46 H 2.438864 6.064595 8.217487 5.637022 4.838393 47 H 5.828484 9.780692 11.619527 3.483734 8.844235 48 H 4.828515 7.984337 10.186761 3.483563 7.229403 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890793 3.054168 0.000000 15 C 1.500150 2.876313 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839038 4.483953 17 C 3.538367 3.649128 1.392204 3.573058 4.871374 18 C 3.659972 4.400558 5.861012 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850228 5.816256 20 C 4.712424 4.803994 2.431738 4.633033 6.126238 21 C 4.793228 2.523263 3.432128 5.994425 5.376799 22 C 3.901955 4.473612 6.137145 4.769673 2.429288 23 C 5.049900 5.066364 2.783885 5.155995 6.497084 24 C 4.919796 5.544040 6.993830 5.289809 3.574037 25 C 5.581898 3.464011 3.998346 6.491611 6.157063 26 C 6.148076 6.641891 8.275838 6.581760 4.716046 27 C 5.193601 5.854967 7.017598 5.293084 4.109040 28 C 7.334698 7.787181 9.377774 7.640221 5.960081 29 C 6.551962 7.125480 8.283516 6.557412 5.490747 30 C 7.512254 8.002884 9.385538 7.633572 6.287918 31 C 8.883953 9.332378 10.683350 8.931441 7.696348 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893259 4.193752 3.015014 35 H 2.153178 4.161131 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756100 3.736590 39 H 3.718162 3.897224 2.125150 3.560753 4.885660 40 H 5.153966 5.039860 3.415769 5.641039 6.465979 41 H 5.587571 5.716968 3.413997 5.323640 6.974718 42 H 4.944617 2.859106 3.758218 6.230444 5.516699 43 H 4.933421 5.329704 7.130506 5.814557 3.485213 44 H 6.436108 4.443656 4.779986 7.212142 7.011160 45 H 6.334649 6.773839 8.533742 6.910351 4.843381 46 H 4.539676 5.299163 6.185915 4.506562 3.701971 47 H 8.272088 8.666232 10.353250 8.623243 6.853543 48 H 7.011935 7.589870 8.540353 6.864761 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743558 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410689 4.182272 6.836468 4.138226 4.804125 22 C 6.631675 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887891 7.715176 1.466500 9.231231 9.083474 25 C 4.525714 4.135709 7.347294 5.119574 4.766338 26 C 9.090079 9.062554 2.502876 10.450997 10.430046 27 C 8.091643 7.500096 2.474411 9.379021 8.864353 28 C 10.282301 10.051872 3.768529 11.633160 11.429283 29 C 9.407488 8.662768 3.750552 10.676311 10.014018 30 C 10.429302 9.877539 4.258802 11.740238 11.245333 31 C 11.772163 11.092151 5.685480 13.067050 12.447773 32 H 2.762477 3.830725 4.305398 3.980668 4.796936 33 H 4.117803 4.453466 3.630841 5.440120 5.704022 34 H 2.948164 4.200791 4.650993 4.234490 5.202748 35 H 4.557936 3.782471 4.044919 5.573192 4.940645 36 H 3.381490 2.936554 5.318356 4.156438 3.786626 37 H 4.560227 4.568662 4.300820 5.513720 5.517131 38 H 3.949349 2.842644 4.895404 4.994825 4.151202 39 H 3.343284 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353150 4.695448 7.065710 4.017390 5.210524 43 H 7.544019 8.250234 2.210283 8.889651 9.512396 44 H 5.393259 4.648688 8.085238 5.858485 5.160908 45 H 9.206349 9.448698 2.733146 10.574244 10.794319 46 H 7.337990 6.552423 2.660210 8.576754 7.901030 47 H 11.206771 11.074439 4.640931 12.568370 12.452176 48 H 9.750024 8.750452 4.615132 10.960427 10.063452 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761462 8.800997 0.000000 24 C 7.896146 2.531850 9.738068 0.000000 25 C 2.087129 7.657144 5.202366 8.122350 0.000000 26 C 8.912045 3.017938 11.033322 1.399094 9.211229 27 C 8.140872 3.764917 9.692004 1.398718 8.031268 28 C 9.995267 4.397662 12.129703 2.417545 10.091993 29 C 9.311830 4.943818 10.918168 2.418289 9.023314 30 C 10.180709 5.202234 12.081978 2.792496 10.010025 31 C 11.435934 6.605465 13.346878 4.219193 11.123280 32 H 4.767364 4.221349 4.829373 5.677517 5.908337 33 H 3.238352 3.780932 6.088337 4.661767 3.880025 34 H 2.642349 4.406193 5.187510 5.937266 4.126707 35 H 6.316051 4.846361 5.701783 4.825977 6.494119 36 H 5.972498 5.788606 4.296803 6.344107 6.424787 37 H 6.863835 4.692757 5.909634 5.329523 7.510078 38 H 3.744433 5.590383 5.040448 5.599343 3.221511 39 H 4.668142 7.182937 3.363000 7.318857 4.213476 40 H 4.589900 8.502859 2.156405 9.959569 5.817649 41 H 5.635240 9.353977 2.137014 9.740742 5.274201 42 H 1.077115 6.822267 4.895860 8.238233 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440980 44 H 3.128000 8.504375 5.727433 8.732370 1.077059 45 H 9.000819 2.719397 11.276777 2.156605 9.518251 46 H 7.564309 4.027191 8.791856 2.139453 7.352715 47 H 10.826398 5.055565 13.115518 3.397027 10.980857 48 H 9.685411 5.882178 11.069322 3.398071 9.184473 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404927 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798960 6.118211 8.060070 7.492607 8.367419 33 H 5.702857 5.015390 6.812545 6.246606 7.051455 34 H 6.926127 6.455667 8.163727 7.767667 8.539639 35 H 6.178018 4.575553 7.103499 5.757208 6.927194 36 H 7.653863 6.268820 8.694712 7.498295 8.630458 37 H 6.516982 5.459104 7.590378 6.699699 7.673583 38 H 6.893178 5.304317 7.759155 6.382657 7.540136 39 H 8.694833 6.926185 9.576346 7.996829 9.269784 40 H 11.122588 10.212807 12.353141 11.537394 12.547644 41 H 11.112824 9.388587 12.037277 10.458528 11.743518 42 H 9.189152 8.637007 10.351265 9.863057 10.662382 43 H 2.908373 4.307733 4.241360 5.305489 5.281464 44 H 9.824059 8.501821 10.603485 9.386179 10.405815 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369696 3.318824 0.000000 34 H 9.909611 2.561362 1.772647 0.000000 35 H 8.162644 3.051402 4.245832 4.686476 0.000000 36 H 9.899634 2.502526 4.719788 4.512963 1.770743 37 H 8.970918 2.478217 4.894752 4.821676 1.768294 38 H 8.712957 4.021778 2.544818 3.482210 3.454301 39 H 10.416263 4.278368 4.487963 4.651817 3.448691 40 H 13.900896 4.516144 6.118425 4.701627 6.456244 41 H 12.881469 5.765936 6.551652 6.204202 5.486978 42 H 11.963593 4.685916 3.630383 2.540570 6.708079 43 H 6.614387 5.154725 4.596232 5.166093 5.904493 44 H 11.431804 6.842611 4.767203 5.174685 7.102911 45 H 4.570296 6.834545 5.859233 6.894245 6.664294 46 H 4.584628 5.546051 4.577420 5.998466 3.685812 47 H 2.667699 8.937585 7.673793 8.976718 8.130970 48 H 2.667345 8.015183 6.765982 8.330054 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061470 4.608887 2.381232 0.000000 40 H 4.977980 6.181917 5.966543 4.938703 0.000000 41 H 4.436513 6.201552 4.705967 2.493339 4.286115 42 H 6.206986 6.988951 4.556934 5.337577 4.233712 43 H 6.830310 5.665791 6.565465 8.234399 9.341081 44 H 7.102102 8.264604 3.738405 4.569304 6.585284 45 H 7.989365 6.769375 7.382108 9.192575 11.158787 46 H 5.410904 4.803531 4.448887 5.924386 9.460395 47 H 9.689947 8.521299 8.766960 10.624891 13.251725 48 H 7.718240 7.076001 6.507962 7.980958 11.877206 41 42 43 44 45 41 H 0.000000 42 H 6.127858 0.000000 43 H 10.392856 7.468765 0.000000 44 H 5.468522 4.156261 9.291887 0.000000 45 H 11.550460 9.158637 2.244493 10.208199 0.000000 46 H 8.378176 8.119659 4.776437 7.795898 4.282052 47 H 13.082086 11.137565 4.688979 11.499940 2.448326 48 H 10.401955 10.321685 6.323694 9.439295 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900673 0.0620359 0.0603222 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4202870515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3804707275 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2229. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000901 -0.000003233 -0.000002149 2 9 0.000000409 -0.000003343 -0.000000851 3 9 0.000000194 0.000000014 -0.000000492 4 8 -0.000000228 0.000001373 0.000000589 5 7 -0.000000521 -0.000001721 0.000002912 6 7 0.000000546 0.000000262 -0.000001687 7 7 -0.000000725 -0.000000116 0.000004061 8 7 -0.000001023 -0.000002177 0.000005184 9 7 -0.000000390 0.000004805 0.000000359 10 6 0.000000047 -0.000000237 0.000000024 11 6 0.000000368 -0.000000577 -0.000001946 12 6 -0.000000264 -0.000001764 0.000001343 13 6 0.000000071 -0.000000229 -0.000000138 14 6 0.000000597 0.000000951 -0.000003155 15 6 0.000000045 -0.000001163 -0.000001391 16 6 0.000000080 -0.000001791 -0.000000441 17 6 -0.000000139 0.000001417 0.000000103 18 6 0.000000505 -0.000000773 -0.000000792 19 6 0.000000354 -0.000001696 -0.000000704 20 6 -0.000000188 0.000001480 0.000000063 21 6 -0.000000581 -0.000002930 0.000003620 22 6 0.000000480 -0.000002415 -0.000001737 23 6 0.000000062 -0.000000070 -0.000000435 24 6 0.000000256 0.000000482 -0.000000881 25 6 -0.000001107 -0.000000680 0.000005095 26 6 0.000000206 -0.000000173 -0.000001032 27 6 -0.000000077 0.000002317 -0.000000623 28 6 -0.000000030 0.000000866 -0.000000461 29 6 -0.000000253 0.000003445 -0.000000350 30 6 -0.000000055 0.000002754 -0.000000322 31 6 -0.000000182 0.000003974 0.000000033 32 1 0.000000648 -0.000001822 -0.000002357 33 1 -0.000000217 -0.000001646 0.000001653 34 1 0.000000041 -0.000003188 0.000000777 35 1 0.000000430 0.000002216 -0.000002596 36 1 0.000000599 0.000001341 -0.000003179 37 1 0.000000912 0.000000719 -0.000004406 38 1 -0.000000525 0.000001446 0.000001916 39 1 -0.000000256 0.000002617 0.000000463 40 1 0.000000419 -0.000002928 -0.000001030 41 1 -0.000000229 0.000002767 0.000000239 42 1 -0.000000388 -0.000004176 0.000003091 43 1 0.000000462 -0.000003392 -0.000001864 44 1 -0.000001383 0.000000452 0.000006199 45 1 0.000000415 -0.000001567 -0.000001424 46 1 -0.000000098 0.000002854 -0.000000585 47 1 0.000000145 0.000000391 -0.000000725 48 1 -0.000000333 0.000004862 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000063 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= -2.18D-11 DEPred=-1.66D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.53401221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23206 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00001 -0.00001 3.02673 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 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-3.13957 D102 0.00745 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000387 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.009594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564548 2.599845 2 9 0 -3.557522 -0.954962 1.730059 3 9 0 -6.923278 -0.957164 -1.512508 4 8 0 -0.782781 0.322838 -1.210376 5 7 0 -2.190310 1.985952 0.815407 6 7 0 1.565142 -1.041406 0.233795 7 7 0 -1.982454 2.729214 -0.292476 8 7 0 -3.806092 3.454692 0.810822 9 7 0 8.666800 0.761349 -1.745559 10 6 0 -1.503947 -0.181640 -0.113380 11 6 0 -0.863044 -1.543064 0.272759 12 6 0 -1.380801 0.813995 1.059567 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774472 -2.470794 -0.935629 15 6 0 0.493390 -1.361057 0.887098 16 6 0 -3.929600 -0.772992 0.443072 17 6 0 -3.407208 -0.213513 -1.795957 18 6 0 2.658291 -0.932640 1.062053 19 6 0 -5.260553 -0.968901 0.133982 20 6 0 -4.733962 -0.399602 -2.159411 21 6 0 -3.286109 2.421694 1.449391 22 6 0 2.398955 -1.179838 2.382899 23 6 0 -5.637167 -0.774501 -1.182767 24 6 0 3.955672 -0.572923 0.480650 25 6 0 -2.976476 3.597020 -0.247324 26 6 0 5.120969 -0.529060 1.253712 27 6 0 4.036770 -0.265032 -0.881349 28 6 0 6.332995 -0.185564 0.687564 29 6 0 5.244102 0.079087 -1.459184 30 6 0 6.400923 0.121005 -0.675746 31 6 0 7.650909 0.474439 -1.265734 32 1 0 -1.516424 -1.984723 1.025786 33 1 0 -0.338447 1.115719 1.144995 34 1 0 -1.705065 0.377088 1.998843 35 1 0 -0.101380 -2.047761 -1.676939 36 1 0 -1.756109 -2.607123 -1.386227 37 1 0 -0.393852 -3.444483 -0.632673 38 1 0 -1.026626 1.258998 -1.300814 39 1 0 -2.679433 0.074232 -2.539686 40 1 0 -5.971772 -1.258455 0.891820 41 1 0 -5.066949 -0.258621 -3.176644 42 1 0 -3.653573 1.968082 2.354588 43 1 0 3.073661 -1.158536 3.221171 44 1 0 -3.098459 4.356334 -1.001392 45 1 0 5.086137 -0.769552 2.306665 46 1 0 3.136936 -0.299045 -1.476880 47 1 0 7.227894 -0.155344 1.291814 48 1 0 5.297869 0.316040 -2.511864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852336 4.488279 6.284075 2.841197 1.350203 8 N 7.008616 4.511301 5.880406 4.799392 2.183568 9 N 9.328522 12.824184 15.686240 9.474876 11.222078 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119263 6.344833 2.384895 3.809207 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358591 2.807122 4.993326 15 C 1.743285 4.157570 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282612 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251645 9.921463 4.310584 5.664622 19 C 6.520858 2.334088 2.340026 4.850395 4.315309 20 C 7.351501 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399154 5.780875 4.212625 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066701 5.110273 6.665808 25 C 6.972067 4.996819 6.157802 4.057097 2.083985 26 C 4.692452 8.701983 12.365239 6.453814 7.744172 27 C 4.963107 8.060318 11.000003 4.866407 6.835381 28 C 6.063483 9.975024 13.459735 7.382067 8.796508 29 C 6.277297 9.418552 12.211544 6.036939 8.005022 30 C 6.748448 10.301274 13.393915 7.206398 8.916886 31 C 8.171240 11.689607 14.646410 8.435234 10.171795 32 H 2.788485 2.392172 6.060766 3.295982 4.032945 33 H 3.236947 3.872011 7.397240 2.524652 2.072518 34 H 3.184649 2.297433 6.429584 3.339557 2.055341 35 H 4.386742 4.974612 6.910480 2.510324 5.181338 36 H 4.820733 3.960550 5.425674 3.092404 5.111953 37 H 3.909481 4.667871 7.042320 3.831150 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892373 40 H 6.938879 2.573587 2.603255 5.817675 4.983119 41 H 8.298857 5.180637 2.589067 4.749568 5.408293 42 H 5.648138 2.990560 5.848287 4.863872 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586721 44 H 7.925308 5.990112 6.566867 4.655656 3.121571 45 H 4.421453 8.664855 12.603465 6.928715 7.922332 46 H 4.892312 7.451876 10.081780 3.977680 6.233405 47 H 6.760437 10.823893 14.448626 8.405982 9.670299 48 H 7.097880 9.900874 12.327862 6.218377 8.362545 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589552 10.926598 13.013924 0.000000 10 C 3.206094 2.955353 4.401924 10.343951 0.000000 11 C 2.479771 4.452520 5.824828 10.010087 1.553492 12 C 3.578127 2.420345 3.594049 10.431960 1.543457 13 C 4.636089 3.281087 4.147197 11.760153 1.526418 14 C 2.980688 5.377076 6.881293 10.012010 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505274 4.074047 4.245446 12.876863 2.557954 17 C 5.434112 3.598613 4.517757 12.113404 2.540567 18 C 1.375796 6.064688 7.816652 6.845031 4.389747 19 C 6.826810 4.960227 4.705501 14.159717 3.846174 20 C 6.768904 4.565713 4.953667 13.457321 3.829719 21 C 6.083204 2.197313 1.321075 12.483448 3.520753 22 C 2.309340 6.452524 7.902715 7.752306 4.739246 23 C 7.345144 5.140580 5.021285 14.397188 4.310287 24 C 2.448478 6.838361 8.750754 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076903 4.057654 26 C 3.734519 7.966534 9.785645 4.820135 6.773415 27 C 2.820504 6.748580 8.843657 4.820528 5.594307 28 C 4.865264 8.865839 10.773474 3.501910 7.877766 29 C 4.201955 7.785081 9.922382 3.501764 6.885880 30 C 5.056010 8.788098 10.840042 2.586259 7.930626 31 C 6.448483 9.941475 12.019022 1.159561 9.250392 32 H 3.318607 4.916930 5.905593 10.905013 2.132831 33 H 3.017802 2.715225 4.196073 9.464426 2.150590 34 H 3.977660 3.295388 3.911183 11.033757 2.194109 35 H 2.727811 5.317393 7.084550 9.207431 2.809684 36 H 4.013310 5.451973 6.765726 10.959597 2.750762 37 H 3.219194 6.383880 7.831071 10.051017 3.485416 38 H 3.790006 2.022841 4.123774 9.716375 1.926985 39 H 5.191654 3.547487 4.891092 11.394725 2.708172 40 H 7.568698 5.763568 5.187532 15.010768 4.704404 41 H 7.498565 5.172977 5.592704 13.845728 4.699414 42 H 6.386687 3.221632 2.148601 13.040667 3.915746 43 H 3.348695 7.281800 8.626857 7.722537 5.747004 44 H 7.239507 2.096557 2.144254 12.324732 4.891241 45 H 4.094887 8.304329 9.957587 5.620081 7.044961 46 H 2.438861 6.064760 8.217650 5.637022 4.838462 47 H 5.828487 9.780652 11.619491 3.483735 8.844225 48 H 4.828514 7.984497 10.186927 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400569 5.861016 4.259169 2.213809 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793226 2.523263 3.432119 5.994420 5.376802 22 C 3.901955 4.473604 6.137141 4.769678 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544063 6.993841 5.289804 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157062 26 C 6.148079 6.641875 8.275833 6.581775 4.716048 27 C 5.193602 5.855043 7.017633 5.293050 4.109040 28 C 7.334701 7.787179 9.377776 7.640230 5.960083 29 C 6.551964 7.125556 8.283553 6.557380 5.490749 30 C 7.512257 8.002923 9.385558 7.633561 6.287920 31 C 8.883956 9.332423 10.683373 8.931429 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161134 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641033 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758209 6.230439 5.516702 43 H 4.933420 5.329695 7.130501 5.814562 3.485213 44 H 6.436105 4.443655 4.779982 7.212137 7.011159 45 H 6.334654 6.773785 8.533723 6.910386 4.843385 46 H 4.539676 5.299280 6.185970 4.506501 3.701972 47 H 8.272092 8.666210 10.353243 8.623263 6.853545 48 H 7.011935 7.589974 8.540404 6.864713 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081298 2.420960 0.000000 21 C 3.410686 4.182255 6.836481 4.138220 4.804107 22 C 6.631671 7.218597 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887900 7.715187 1.466500 9.231239 9.083485 25 C 4.525716 4.135693 7.347305 5.119574 4.766322 26 C 9.090074 9.062552 2.502876 10.450993 10.430044 27 C 8.091673 7.500131 2.474412 9.379048 8.864383 28 C 10.282301 10.051876 3.768529 11.633160 11.429288 29 C 9.407520 8.662805 3.750553 10.676340 10.014051 30 C 10.429319 9.877561 4.258804 11.740254 11.245353 31 C 11.772184 11.092176 5.685481 13.067069 12.447797 32 H 2.762475 3.830729 4.305397 3.980667 4.796941 33 H 4.117804 4.453465 3.630853 5.440120 5.704020 34 H 2.948163 4.200786 4.651005 4.234487 5.202743 35 H 4.557933 3.782477 4.044918 5.573189 4.940650 36 H 3.381484 2.936558 5.318355 4.156432 3.786630 37 H 4.560220 4.568666 4.300818 5.513714 5.517135 38 H 3.949353 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353144 4.695431 7.065725 4.017380 5.210505 43 H 7.544014 8.250230 2.210283 8.889646 9.512393 44 H 5.393261 4.648673 8.085248 5.858486 5.160893 45 H 9.206330 9.448682 2.733147 10.574228 10.794306 46 H 7.338036 6.552476 2.660212 8.576794 7.901075 47 H 11.206763 11.074435 4.640932 12.568363 12.452173 48 H 9.750068 8.750503 4.615134 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761448 8.800995 0.000000 24 C 7.896175 2.531850 9.738077 0.000000 25 C 2.087128 7.657134 5.202358 8.122379 0.000000 26 C 8.912025 3.017936 11.033320 1.399095 9.211203 27 C 8.140970 3.764920 9.692031 1.398718 8.031379 28 C 9.995266 4.397660 12.129706 2.417545 10.091987 29 C 9.311934 4.943820 10.918197 2.418290 9.023434 30 C 10.180765 5.202235 12.081995 2.792497 10.010087 31 C 11.435999 6.605466 13.346899 4.219194 11.123353 32 H 4.767362 4.221349 4.829375 5.677516 5.908335 33 H 3.238354 3.780920 6.088336 4.661795 3.880026 34 H 2.642349 4.406189 5.187506 5.937287 4.126707 35 H 6.316048 4.846365 5.701784 4.825972 6.494115 36 H 5.972489 5.788610 4.296802 6.344103 6.424779 37 H 6.863831 4.692767 5.909632 5.329513 7.510074 38 H 3.744429 5.590372 5.040451 5.599361 3.221506 39 H 4.668123 7.182935 3.363000 7.318870 4.213455 40 H 4.589898 8.502856 2.156405 9.959576 5.817653 41 H 5.635218 9.353977 2.137014 9.740753 5.274180 42 H 1.077115 6.822265 4.895844 8.238263 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727426 8.732399 1.077059 45 H 9.000749 2.719393 11.276764 2.156605 9.518169 46 H 7.564456 4.027196 8.791896 2.139454 7.352886 47 H 10.826367 5.055562 13.115513 3.397027 10.980817 48 H 9.685556 5.882181 11.069362 3.398071 9.184648 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702836 5.015483 6.812542 6.246697 7.051501 34 H 6.926115 6.455733 8.163728 7.767734 8.539675 35 H 6.178033 4.575518 7.103508 5.757176 6.927184 36 H 7.653877 6.268791 8.694721 7.498267 8.630449 37 H 6.517008 5.459044 7.590392 6.699641 7.673560 38 H 6.893161 5.304394 7.759151 6.382735 7.540174 39 H 8.694832 6.926223 9.576351 7.996869 9.269807 40 H 11.122584 10.212831 12.353141 11.537420 12.547659 41 H 11.112824 9.388616 12.037282 10.458560 11.743538 42 H 9.189137 8.637098 10.351266 9.863153 10.662435 43 H 2.908369 4.307737 4.241357 5.305493 5.281465 44 H 9.824030 8.501937 10.603478 9.386306 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369748 3.318823 0.000000 34 H 9.909652 2.561362 1.772647 0.000000 35 H 8.162632 3.051402 4.245836 4.686478 0.000000 36 H 9.899623 2.502526 4.719788 4.512961 1.770743 37 H 8.970892 2.478216 4.894754 4.821676 1.768294 38 H 8.713001 4.021778 2.544818 3.482209 3.454303 39 H 10.416290 4.278374 4.487960 4.651813 3.448702 40 H 13.900914 4.516141 6.118427 4.701626 6.456240 41 H 12.881493 5.765941 6.551649 6.204197 5.486986 42 H 11.963655 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596219 5.166087 5.904497 44 H 11.431881 6.842609 4.767204 5.174684 7.102907 45 H 4.570295 6.834553 5.859167 6.894198 6.664327 46 H 4.584628 5.546045 4.577562 5.998565 3.685745 47 H 2.667699 8.937589 7.673766 8.976700 8.130989 48 H 2.667345 8.015178 6.766104 8.330144 5.952860 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792656 0.000000 39 H 3.061479 4.608897 2.381228 0.000000 40 H 4.977973 6.181908 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206977 6.988946 4.556931 5.337560 4.233707 43 H 6.830315 5.665802 6.565453 8.234396 9.341076 44 H 7.102094 8.264599 3.738400 4.569282 6.585290 45 H 7.989397 6.769435 7.382059 9.192561 11.158771 46 H 5.410853 4.803429 4.449016 5.924444 9.460431 47 H 9.689966 8.521332 8.766937 10.624887 13.251718 48 H 7.718196 7.075916 6.508075 7.981015 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468500 4.156261 9.291873 0.000000 45 H 11.550450 9.158574 2.244481 10.208113 0.000000 46 H 8.378219 8.119793 4.776444 7.796076 4.282053 47 H 13.082085 11.137538 4.688973 11.499896 2.448325 48 H 10.402000 10.321818 6.323699 9.439482 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194415050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796251754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000542 -0.000003222 -0.000001915 2 9 0.000000406 -0.000003353 -0.000000761 3 9 0.000000049 -0.000000007 -0.000000559 4 8 -0.000000218 0.000001385 0.000000664 5 7 -0.000000488 -0.000001740 0.000002987 6 7 0.000000133 0.000000045 -0.000001318 7 7 -0.000001040 -0.000000301 0.000003874 8 7 -0.000000916 -0.000002155 0.000004893 9 7 -0.000000435 0.000004863 0.000000391 10 6 -0.000000021 -0.000000326 0.000000033 11 6 0.000000489 -0.000000669 -0.000001806 12 6 -0.000000092 -0.000001832 0.000001349 13 6 0.000000035 -0.000000217 -0.000000093 14 6 0.000000605 0.000001066 -0.000003013 15 6 0.000000667 -0.000001001 -0.000001906 16 6 0.000000371 -0.000001682 -0.000000679 17 6 -0.000000147 0.000001386 0.000000158 18 6 0.000000287 -0.000000515 -0.000001599 19 6 0.000000142 -0.000001724 -0.000000714 20 6 -0.000000023 0.000001517 -0.000000000 21 6 -0.000000584 -0.000002893 0.000003700 22 6 0.000000484 -0.000002599 -0.000001652 23 6 0.000000134 -0.000000062 -0.000000333 24 6 0.000000087 0.000000515 -0.000001108 25 6 -0.000001038 -0.000000371 0.000005300 26 6 0.000000276 -0.000000204 -0.000001033 27 6 0.000000004 0.000002357 -0.000000537 28 6 0.000000189 0.000000956 -0.000000879 29 6 -0.000000131 0.000003472 -0.000000152 30 6 -0.000000194 0.000002736 -0.000000186 31 6 -0.000000294 0.000003838 0.000000084 32 1 0.000000628 -0.000001803 -0.000002388 33 1 -0.000000273 -0.000001618 0.000001643 34 1 0.000000042 -0.000003153 0.000000810 35 1 0.000000418 0.000002199 -0.000002601 36 1 0.000000607 0.000001327 -0.000003192 37 1 0.000000922 0.000000726 -0.000004439 38 1 -0.000000489 0.000001425 0.000001882 39 1 -0.000000296 0.000002589 0.000000480 40 1 0.000000423 -0.000002926 -0.000000992 41 1 -0.000000242 0.000002751 0.000000247 42 1 -0.000000410 -0.000004253 0.000003101 43 1 0.000000692 -0.000003423 -0.000001568 44 1 -0.000001382 0.000000401 0.000006243 45 1 0.000000381 -0.000001632 -0.000001277 46 1 -0.000000057 0.000002884 -0.000000528 47 1 0.000000115 0.000000356 -0.000000723 48 1 -0.000000355 0.000004887 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006243 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000046 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= 2.68D-11 DEPred=-3.01D-11 R=-8.91D-01 Trust test=-8.91D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.15603921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Quartic linear search produced a step of -0.77742. Iteration 1 RMS(Cart)= 0.00004617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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-0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.125215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564543 2.599861 2 9 0 -3.557529 -0.954941 1.730063 3 9 0 -6.923272 -0.957167 -1.512516 4 8 0 -0.782773 0.322819 -1.210376 5 7 0 -2.190304 1.985955 0.815390 6 7 0 1.565139 -1.041411 0.233807 7 7 0 -1.982445 2.729206 -0.292499 8 7 0 -3.806078 3.454704 0.810795 9 7 0 8.666779 0.761382 -1.745568 10 6 0 -1.503944 -0.181647 -0.113377 11 6 0 -0.863046 -1.543070 0.272776 12 6 0 -1.380798 0.813998 1.059562 13 6 0 -2.968585 -0.394125 -0.487054 14 6 0 -0.774477 -2.470812 -0.935602 15 6 0 0.493389 -1.361060 0.887113 16 6 0 -3.929601 -0.772984 0.443073 17 6 0 -3.407199 -0.213532 -1.795961 18 6 0 2.658290 -0.932642 1.062062 19 6 0 -5.260553 -0.968892 0.133980 20 6 0 -4.733952 -0.399622 -2.159417 21 6 0 -3.286100 2.421708 1.449372 22 6 0 2.398956 -1.179834 2.382910 23 6 0 -5.637162 -0.774506 -1.182772 24 6 0 3.955668 -0.572922 0.480654 25 6 0 -2.976461 3.597019 -0.247352 26 6 0 5.120982 -0.529141 1.253694 27 6 0 4.036743 -0.264946 -0.881326 28 6 0 6.333004 -0.185636 0.687542 29 6 0 5.244071 0.079182 -1.459165 30 6 0 6.400910 0.121021 -0.675749 31 6 0 7.650892 0.474463 -1.265740 32 1 0 -1.516428 -1.984718 1.025808 33 1 0 -0.338444 1.115720 1.144989 34 1 0 -1.705065 0.377100 1.998841 35 1 0 -0.101385 -2.047787 -1.676918 36 1 0 -1.756115 -2.607146 -1.386197 37 1 0 -0.393856 -3.444498 -0.632636 38 1 0 -1.026616 1.258979 -1.300823 39 1 0 -2.679420 0.074201 -2.539691 40 1 0 -5.971776 -1.258434 0.891820 41 1 0 -5.066935 -0.258651 -3.176653 42 1 0 -3.653567 1.968104 2.354573 43 1 0 3.073663 -1.158523 3.221181 44 1 0 -3.098441 4.356328 -1.001426 45 1 0 5.086167 -0.769707 2.306630 46 1 0 3.136895 -0.298899 -1.476840 47 1 0 7.227917 -0.155480 1.291775 48 1 0 5.297821 0.316203 -2.511831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433284 0.000000 3 F 8.723993 4.673602 0.000000 4 O 4.518753 4.240061 6.279760 0.000000 5 N 4.941254 3.369688 6.040042 2.975045 0.000000 6 N 2.557699 5.337414 8.666595 3.075627 4.858656 7 N 5.852343 4.488272 6.284072 2.841198 1.350203 8 N 7.008624 4.511297 5.880415 4.799396 2.183568 9 N 9.328522 12.824175 15.686218 9.474851 11.222047 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829640 3.119266 6.344833 2.384895 3.809207 12 C 3.543439 2.883899 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141137 6.358588 2.807124 4.993326 15 C 1.743286 4.157575 7.805652 2.977163 4.290671 16 C 5.210135 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251649 9.921461 4.310577 5.664620 19 C 6.520867 2.334089 2.340026 4.850394 4.315306 20 C 7.351505 4.101269 2.349992 4.127277 4.583732 21 C 5.785912 3.399150 5.780882 4.212628 1.338873 22 C 1.710330 5.996374 10.105834 5.029222 5.791429 23 C 7.462262 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625948 11.066694 5.110260 6.665798 25 C 6.972073 4.996814 6.157806 4.057101 2.083985 26 C 4.692453 8.701999 12.365241 6.453821 7.744206 27 C 4.963105 8.060298 10.999978 4.866362 6.835314 28 C 6.063485 9.975035 13.459732 7.382067 8.796530 29 C 6.277295 9.418532 12.211516 6.036896 8.004956 30 C 6.748448 10.301268 13.393898 7.206376 8.916862 31 C 8.171239 11.689599 14.646390 8.435210 10.171767 32 H 2.788486 2.392176 6.060768 3.295982 4.032943 33 H 3.236953 3.872009 7.397240 2.524651 2.072518 34 H 3.184657 2.297432 6.429587 3.339557 2.055341 35 H 4.386742 4.974611 6.910472 2.510324 5.181337 36 H 4.820731 3.960549 5.425671 3.092410 5.111954 37 H 3.909475 4.667876 7.042320 3.831151 5.900324 38 H 5.131475 4.526945 6.302910 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892378 40 H 6.938889 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408297 42 H 5.648146 2.990557 5.848296 4.863874 2.123803 43 H 2.442528 6.799822 11.062873 6.058479 6.586723 44 H 7.925314 5.990107 6.566870 4.655660 3.121571 45 H 4.421456 8.664884 12.603478 6.928738 7.922405 46 H 4.892308 7.451840 10.081744 3.977604 6.233292 47 H 6.760440 10.823912 14.448631 8.405991 9.670346 48 H 7.097878 9.900843 12.327824 6.218316 8.362445 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589550 10.926560 13.013882 0.000000 10 C 3.206089 2.955353 4.401927 10.343933 0.000000 11 C 2.479771 4.452520 5.824830 10.010083 1.553492 12 C 3.578122 2.420345 3.594050 10.431938 1.543457 13 C 4.636084 3.281086 4.147203 11.760133 1.526418 14 C 2.980689 5.377077 6.881297 10.012014 2.539381 15 C 1.295235 4.924583 6.456223 8.845342 2.526130 16 C 5.505272 4.074042 4.245447 12.876848 2.557954 17 C 5.434104 3.598615 4.517769 12.113378 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389743 19 C 6.826808 4.960222 4.705505 14.159701 3.846174 20 C 6.768897 4.565713 4.953679 13.457295 3.829718 21 C 6.083199 2.197313 1.321075 12.483414 3.520755 22 C 2.309340 6.452526 7.902717 7.752306 4.739247 23 C 7.345140 5.140577 5.021294 14.397167 4.310287 24 C 2.448477 6.838348 8.750741 5.378755 5.505754 25 C 6.509430 1.320305 1.352107 12.076860 4.057656 26 C 3.734516 7.966569 9.785682 4.820134 6.773425 27 C 2.820504 6.748503 8.843580 4.820528 5.594274 28 C 4.865261 8.865861 10.773498 3.501909 7.877769 29 C 4.201955 7.785003 9.922302 3.501764 6.885847 30 C 5.056008 8.788069 10.840012 2.586259 7.930611 31 C 6.448481 9.941441 12.018985 1.159561 9.250376 32 H 3.318607 4.916929 5.905594 10.905013 2.132831 33 H 3.017797 2.715225 4.196071 9.464403 2.150590 34 H 3.977657 3.295389 3.911183 11.033740 2.194109 35 H 2.727814 5.317393 7.084552 9.207434 2.809682 36 H 4.013311 5.451977 6.765733 10.959600 2.750764 37 H 3.219195 6.383881 7.831075 10.051027 3.485416 38 H 3.789997 2.022843 4.123778 9.716343 1.926985 39 H 5.191644 3.547492 4.891106 11.394695 2.708172 40 H 7.568697 5.763562 5.187532 15.010755 4.704404 41 H 7.498557 5.172979 5.592720 13.845698 4.699414 42 H 6.386683 3.221632 2.148601 13.040638 3.915748 43 H 3.348696 7.281800 8.626857 7.722536 5.747004 44 H 7.239501 2.096557 2.144253 12.324682 4.891244 45 H 4.094882 8.304406 9.957670 5.620082 7.044986 46 H 2.438863 6.064629 8.217523 5.637023 4.838405 47 H 5.828484 9.780701 11.619545 3.483735 8.844238 48 H 4.828515 7.984378 10.186806 3.483564 7.229415 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839033 4.483954 17 C 3.538369 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400567 5.861013 4.259168 2.213808 19 C 4.437006 4.368970 2.443186 4.850222 5.816258 20 C 4.712426 4.803992 2.431738 4.633033 6.126239 21 C 4.793227 2.523263 3.432124 5.994422 5.376802 22 C 3.901956 4.473607 6.137143 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155992 6.497085 24 C 4.919796 5.544055 6.993833 5.289804 3.574038 25 C 5.581897 3.464011 3.998344 6.491610 6.157063 26 C 6.148076 6.641901 8.275840 6.581758 4.716046 27 C 5.193600 5.854991 7.017603 5.293074 4.109039 28 C 7.334698 7.787196 9.377777 7.640217 5.960081 29 C 6.551961 7.125506 8.283522 6.557401 5.490747 30 C 7.512253 8.002906 9.385543 7.633564 6.287918 31 C 8.883952 9.332403 10.683355 8.931432 7.696349 32 H 1.090422 2.802204 2.632013 2.152652 2.108922 33 H 2.846950 1.088502 3.443957 4.169196 2.625431 34 H 2.715759 1.085484 2.893258 4.193751 3.015019 35 H 2.153178 4.161134 3.517273 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756102 3.736587 39 H 3.718165 3.897222 2.125150 3.560758 4.885660 40 H 5.153965 5.039860 3.415769 5.641033 6.465981 41 H 5.587574 5.716966 3.413997 5.323642 6.974718 42 H 4.944615 2.859106 3.758213 6.230440 5.516703 43 H 4.933421 5.329696 7.130503 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212141 7.011159 45 H 6.334650 6.773843 8.533743 6.910353 4.843382 46 H 4.539674 5.299191 6.185922 4.506548 3.701971 47 H 8.272088 8.666245 10.353252 8.623241 6.853543 48 H 7.011934 7.589901 8.540360 6.864747 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743557 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410687 4.182264 6.836479 4.138222 4.804116 22 C 6.631677 7.218596 1.368574 7.985629 8.492340 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715176 1.466500 9.231235 9.083474 25 C 4.525714 4.135701 7.347300 5.119573 4.766330 26 C 9.090084 9.062553 2.502876 10.451001 10.430044 27 C 8.091649 7.500098 2.474411 9.379025 8.864353 28 C 10.282306 10.051871 3.768529 11.633164 11.429282 29 C 9.407495 8.662770 3.750552 10.676315 10.014018 30 C 10.429308 9.877540 4.258803 11.740243 11.245332 31 C 11.772170 11.092152 5.685480 13.067055 12.447773 32 H 2.762478 3.830730 4.305398 3.980670 4.796942 33 H 4.117803 4.453465 3.630851 5.440120 5.704021 34 H 2.948164 4.200789 4.651005 4.234489 5.202746 35 H 4.557930 3.782468 4.044919 5.573184 4.940641 36 H 3.381482 2.936557 5.318355 4.156429 3.786627 37 H 4.560222 4.568664 4.300816 5.513716 5.517133 38 H 3.949350 2.842644 4.895402 4.994826 4.151202 39 H 3.343285 1.079623 6.517477 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837424 3.391493 1.079592 42 H 3.353146 4.695440 7.065723 4.017385 5.210515 43 H 7.544020 8.250230 2.210283 8.889653 9.512393 44 H 5.393260 4.648681 8.085242 5.858484 5.160901 45 H 9.206353 9.448696 2.733146 10.574248 10.794317 46 H 7.337997 6.552426 2.660210 8.576758 7.901031 47 H 11.206776 11.074438 4.640932 12.568374 12.452174 48 H 9.750031 8.750455 4.615133 10.960432 10.063452 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761455 8.800998 0.000000 24 C 7.896165 2.531850 9.738070 0.000000 25 C 2.087128 7.657135 5.202362 8.122365 0.000000 26 C 8.912061 3.017939 11.033324 1.399094 9.211239 27 C 8.140902 3.764917 9.692005 1.398718 8.031297 28 C 9.995289 4.397663 12.129704 2.417545 10.092010 29 C 9.311865 4.943818 10.918169 2.418290 9.023349 30 C 10.180740 5.202235 12.081979 2.792497 10.010054 31 C 11.435969 6.605465 13.346879 4.219194 11.123314 32 H 4.767361 4.221351 4.829377 5.677517 5.908335 33 H 3.238353 3.780923 6.088336 4.661786 3.880025 34 H 2.642349 4.406194 5.187508 5.937283 4.126707 35 H 6.316049 4.846364 5.701776 4.825973 6.494118 36 H 5.972493 5.788609 4.296799 6.344104 6.424786 37 H 6.863833 4.692763 5.909633 5.329514 7.510077 38 H 3.744432 5.590371 5.040449 5.599346 3.221510 39 H 4.668133 7.182931 3.363000 7.318855 4.213467 40 H 4.589898 8.502864 2.156405 9.959574 5.817650 41 H 5.635229 9.353975 2.137014 9.740740 5.274190 42 H 1.077115 6.822269 4.895852 8.238254 3.143541 43 H 7.510256 1.076282 9.768354 2.937915 8.440966 44 H 3.128000 8.504364 5.727429 8.732384 1.077059 45 H 9.000827 2.719398 11.276779 2.156604 9.518251 46 H 7.564343 4.027191 8.791857 2.139454 7.352751 47 H 10.826417 5.055565 13.115519 3.397027 10.980870 48 H 9.685452 5.882179 11.069322 3.398071 9.184518 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492605 8.367418 33 H 5.702869 5.015422 6.812563 6.246640 7.051483 34 H 6.926141 6.455691 8.163745 7.767693 8.539663 35 H 6.178017 4.575543 7.103495 5.757197 6.927186 36 H 7.653861 6.268811 8.694708 7.498285 8.630451 37 H 6.516977 5.459085 7.590370 6.699679 7.673567 38 H 6.893177 5.304332 7.759157 6.382673 7.540147 39 H 8.694829 6.926185 9.576343 7.996829 9.269782 40 H 11.122594 10.212812 12.353147 11.537399 12.547650 41 H 11.112821 9.388584 12.037273 10.458525 11.743514 42 H 9.189171 8.637037 10.351289 9.863092 10.662414 43 H 2.908374 4.307733 4.241361 5.305490 5.281465 44 H 9.824067 8.501850 10.603500 9.386214 10.405843 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369726 3.318821 0.000000 34 H 9.909637 2.561359 1.772647 0.000000 35 H 8.162635 3.051402 4.245838 4.686477 0.000000 36 H 9.899626 2.502525 4.719791 4.512960 1.770743 37 H 8.970900 2.478218 4.894754 4.821675 1.768294 38 H 8.712970 4.021778 2.544818 3.482210 3.454302 39 H 10.416262 4.278373 4.487961 4.651815 3.448692 40 H 13.900902 4.516145 6.118426 4.701626 6.456236 41 H 12.881466 5.765942 6.551650 6.204199 5.486975 42 H 11.963629 4.685913 3.630384 2.540570 6.708077 43 H 6.614388 5.154726 4.596219 5.166091 5.904498 44 H 11.431837 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834547 5.859237 6.894254 6.664296 46 H 4.584629 5.546049 4.577458 5.998492 3.685797 47 H 2.667699 8.937586 7.673807 8.976734 8.130968 48 H 2.667345 8.015181 6.766021 8.330083 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935274 4.792656 0.000000 39 H 3.061480 4.608893 2.381229 0.000000 40 H 4.977970 6.181911 5.966545 4.938703 0.000000 41 H 4.436518 6.201556 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556933 5.337569 4.233709 43 H 6.830314 5.665799 6.565449 8.234392 9.341085 44 H 7.102102 8.264604 3.738404 4.569294 6.585286 45 H 7.989366 6.769376 7.382101 9.192571 11.158793 46 H 5.410893 4.803507 4.448909 5.924388 9.460399 47 H 9.689945 8.521293 8.766960 10.624887 13.251731 48 H 7.718227 7.075976 6.507986 7.980960 11.877211 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392853 7.468763 0.000000 44 H 5.468511 4.156261 9.291871 0.000000 45 H 11.550457 9.158649 2.244494 10.208197 0.000000 46 H 8.378174 8.119692 4.776437 7.795933 4.282052 47 H 13.082082 11.137587 4.688980 11.499951 2.448326 48 H 10.401952 10.321725 6.323695 9.439341 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200834156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802670837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-15144.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 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 488 434. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000620 -0.000003266 -0.000002027 2 9 0.000000390 -0.000003330 -0.000000858 3 9 0.000000104 -0.000000004 -0.000000520 4 8 -0.000000232 0.000001374 0.000000624 5 7 -0.000000570 -0.000001683 0.000003059 6 7 0.000000267 0.000000123 -0.000001411 7 7 -0.000000817 -0.000000174 0.000003888 8 7 -0.000000962 -0.000002285 0.000005105 9 7 -0.000000441 0.000004820 0.000000377 10 6 0.000000037 -0.000000311 0.000000014 11 6 0.000000446 -0.000000630 -0.000001859 12 6 -0.000000200 -0.000001800 0.000001351 13 6 0.000000021 -0.000000226 -0.000000151 14 6 0.000000611 0.000001015 -0.000003093 15 6 0.000000546 -0.000000949 -0.000001694 16 6 0.000000241 -0.000001767 -0.000000482 17 6 -0.000000122 0.000001413 0.000000159 18 6 0.000000217 -0.000000591 -0.000001430 19 6 0.000000304 -0.000001710 -0.000000649 20 6 -0.000000107 0.000001493 0.000000021 21 6 -0.000000606 -0.000002921 0.000003696 22 6 0.000000520 -0.000002578 -0.000001611 23 6 0.000000078 -0.000000051 -0.000000461 24 6 0.000000220 0.000000483 -0.000001022 25 6 -0.000001064 -0.000000487 0.000005151 26 6 0.000000236 -0.000000117 -0.000000990 27 6 0.000000010 0.000002270 -0.000000667 28 6 0.000000091 0.000000904 -0.000000675 29 6 -0.000000193 0.000003452 -0.000000199 30 6 -0.000000181 0.000002751 -0.000000327 31 6 -0.000000225 0.000003915 0.000000078 32 1 0.000000633 -0.000001841 -0.000002370 33 1 -0.000000252 -0.000001625 0.000001641 34 1 0.000000041 -0.000003165 0.000000784 35 1 0.000000414 0.000002203 -0.000002585 36 1 0.000000612 0.000001339 -0.000003183 37 1 0.000000907 0.000000734 -0.000004424 38 1 -0.000000509 0.000001422 0.000001908 39 1 -0.000000283 0.000002597 0.000000480 40 1 0.000000406 -0.000002931 -0.000001007 41 1 -0.000000238 0.000002757 0.000000243 42 1 -0.000000371 -0.000004179 0.000003053 43 1 0.000000640 -0.000003415 -0.000001650 44 1 -0.000001379 0.000000436 0.000006200 45 1 0.000000397 -0.000001588 -0.000001338 46 1 -0.000000057 0.000002875 -0.000000527 47 1 0.000000148 0.000000381 -0.000000713 48 1 -0.000000345 0.000004865 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000024 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= -2.77D-11 DEPred=-1.13D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.64160716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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-3.13957 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 -0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13453 0.00000 0.00000 0.00001 0.00001 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.003009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564551 2.599845 2 9 0 -3.557523 -0.954960 1.730059 3 9 0 -6.923278 -0.957164 -1.512508 4 8 0 -0.782781 0.322837 -1.210377 5 7 0 -2.190309 1.985953 0.815406 6 7 0 1.565142 -1.041406 0.233795 7 7 0 -1.982454 2.729213 -0.292478 8 7 0 -3.806090 3.454694 0.810822 9 7 0 8.666799 0.761352 -1.745557 10 6 0 -1.503947 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272759 12 6 0 -1.380800 0.813996 1.059566 13 6 0 -2.968588 -0.394120 -0.487054 14 6 0 -0.774473 -2.470795 -0.935628 15 6 0 0.493390 -1.361058 0.887098 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407208 -0.213514 -1.795957 18 6 0 2.658291 -0.932640 1.062053 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733962 -0.399604 -2.159411 21 6 0 -3.286107 2.421696 1.449391 22 6 0 2.398955 -1.179840 2.382898 23 6 0 -5.637167 -0.774501 -1.182766 24 6 0 3.955672 -0.572923 0.480650 25 6 0 -2.976474 3.597021 -0.247324 26 6 0 5.120968 -0.529061 1.253712 27 6 0 4.036769 -0.265030 -0.881348 28 6 0 6.332995 -0.185564 0.687564 29 6 0 5.244102 0.079090 -1.459184 30 6 0 6.400922 0.121007 -0.675746 31 6 0 7.650909 0.474441 -1.265733 32 1 0 -1.516425 -1.984723 1.025787 33 1 0 -0.338447 1.115719 1.144994 34 1 0 -1.705064 0.377089 1.998842 35 1 0 -0.101381 -2.047762 -1.676939 36 1 0 -1.756110 -2.607124 -1.386226 37 1 0 -0.393852 -3.444483 -0.632672 38 1 0 -1.026626 1.258997 -1.300815 39 1 0 -2.679433 0.074228 -2.539687 40 1 0 -5.971772 -1.258452 0.891821 41 1 0 -5.066949 -0.258625 -3.176645 42 1 0 -3.653570 1.968084 2.354589 43 1 0 3.073661 -1.158540 3.221171 44 1 0 -3.098458 4.356335 -1.001393 45 1 0 5.086137 -0.769555 2.306664 46 1 0 3.136935 -0.299042 -1.476880 47 1 0 7.227894 -0.155346 1.291814 48 1 0 5.297868 0.316045 -2.511863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941249 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666599 3.075635 4.858661 7 N 5.852339 4.488277 6.284075 2.841198 1.350203 8 N 7.008618 4.511300 5.880409 4.799393 2.183568 9 N 9.328522 12.824183 15.686240 9.474876 11.222075 10 C 3.786708 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883901 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411427 2.822564 14 C 3.954063 4.141137 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921463 4.310584 5.664622 19 C 6.520858 2.334088 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785906 3.399153 5.780878 4.212626 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791427 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625947 11.066701 5.110273 6.665807 25 C 6.972069 4.996818 6.157804 4.057098 2.083985 26 C 4.692451 8.701983 12.365238 6.453814 7.744171 27 C 4.963108 8.060318 11.000002 4.866406 6.835379 28 C 6.063483 9.975024 13.459734 7.382067 8.796507 29 C 6.277297 9.418552 12.211543 6.036938 8.005020 30 C 6.748448 10.301273 13.393914 7.206397 8.916884 31 C 8.171240 11.689606 14.646410 8.435234 10.171793 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236949 3.872010 7.397240 2.524652 2.072518 34 H 3.184650 2.297433 6.429585 3.339557 2.055341 35 H 4.386742 4.974613 6.910480 2.510324 5.181338 36 H 4.820731 3.960551 5.425674 3.092404 5.111953 37 H 3.909479 4.667873 7.042320 3.831150 5.900324 38 H 5.131474 4.526947 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938879 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408295 42 H 5.648139 2.990560 5.848291 4.863873 2.123803 43 H 2.442527 6.799813 11.062868 6.058485 6.586723 44 H 7.925310 5.990110 6.566868 4.655657 3.121571 45 H 4.421453 8.664854 12.603465 6.928715 7.922332 46 H 4.892313 7.451876 10.081780 3.977679 6.233403 47 H 6.760437 10.823892 14.448626 8.405981 9.670298 48 H 7.097881 9.900874 12.327862 6.218376 8.362542 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589552 10.926596 13.013920 0.000000 10 C 3.206094 2.955353 4.401924 10.343950 0.000000 11 C 2.479771 4.452520 5.824828 10.010087 1.553492 12 C 3.578126 2.420345 3.594049 10.431958 1.543457 13 C 4.636088 3.281087 4.147199 11.760152 1.526418 14 C 2.980688 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505274 4.074046 4.245446 12.876863 2.557954 17 C 5.434111 3.598614 4.517761 12.113403 2.540567 18 C 1.375796 6.064688 7.816651 6.845031 4.389746 19 C 6.826810 4.960226 4.705503 14.159716 3.846174 20 C 6.768903 4.565713 4.953670 13.457321 3.829719 21 C 6.083203 2.197313 1.321075 12.483445 3.520754 22 C 2.309340 6.452525 7.902716 7.752306 4.739247 23 C 7.345144 5.140579 5.021288 14.397188 4.310287 24 C 2.448478 6.838360 8.750752 5.378755 5.505762 25 C 6.509436 1.320305 1.352107 12.076901 4.057654 26 C 3.734519 7.966534 9.785644 4.820135 6.773415 27 C 2.820505 6.748578 8.843655 4.820528 5.594307 28 C 4.865264 8.865839 10.773473 3.501910 7.877765 29 C 4.201956 7.785079 9.922379 3.501764 6.885879 30 C 5.056010 8.788096 10.840040 2.586259 7.930625 31 C 6.448483 9.941474 12.019019 1.159561 9.250392 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017801 2.715225 4.196072 9.464423 2.150590 34 H 3.977659 3.295389 3.911183 11.033754 2.194109 35 H 2.727811 5.317392 7.084550 9.207432 2.809683 36 H 4.013310 5.451973 6.765728 10.959598 2.750762 37 H 3.219193 6.383880 7.831072 10.051018 3.485415 38 H 3.790005 2.022842 4.123775 9.716374 1.926985 39 H 5.191653 3.547488 4.891096 11.394725 2.708172 40 H 7.568697 5.763567 5.187532 15.010767 4.704404 41 H 7.498565 5.172978 5.592709 13.845728 4.699414 42 H 6.386686 3.221632 2.148601 13.040663 3.915747 43 H 3.348696 7.281803 8.626858 7.722536 5.747005 44 H 7.239507 2.096557 2.144254 12.324729 4.891242 45 H 4.094887 8.304330 9.957586 5.620082 7.044961 46 H 2.438862 6.064758 8.217647 5.637022 4.838461 47 H 5.828487 9.780653 11.619489 3.483735 8.844225 48 H 4.828515 7.984494 10.186924 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400568 5.861016 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793226 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473605 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544062 6.993840 5.289804 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148079 6.641874 8.275833 6.581775 4.716048 27 C 5.193602 5.855041 7.017633 5.293051 4.109041 28 C 7.334701 7.787178 9.377775 7.640230 5.960082 29 C 6.551964 7.125554 8.283552 6.557382 5.490749 30 C 7.512257 8.002921 9.385558 7.633562 6.287920 31 C 8.883956 9.332421 10.683373 8.931429 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974721 42 H 4.944615 2.859106 3.758211 6.230440 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436106 4.443655 4.779982 7.212138 7.011159 45 H 6.334654 6.773785 8.533722 6.910385 4.843384 46 H 4.539676 5.299278 6.185969 4.506503 3.701972 47 H 8.272092 8.666209 10.353243 8.623263 6.853545 48 H 7.011936 7.589972 8.540403 6.864715 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182258 6.836480 4.138221 4.804110 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525716 4.135696 7.347304 5.119574 4.766325 26 C 9.090074 9.062552 2.502876 10.450992 10.430044 27 C 8.091672 7.500131 2.474412 9.379047 8.864383 28 C 10.282301 10.051876 3.768529 11.633160 11.429287 29 C 9.407520 8.662805 3.750553 10.676340 10.014051 30 C 10.429319 9.877560 4.258804 11.740254 11.245352 31 C 11.772183 11.092176 5.685481 13.067068 12.447796 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630853 5.440121 5.704021 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557933 3.782476 4.044918 5.573189 4.940649 36 H 3.381484 2.936558 5.318355 4.156433 3.786629 37 H 4.560221 4.568666 4.300817 5.513715 5.517134 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353146 4.695435 7.065723 4.017383 5.210509 43 H 7.544014 8.250231 2.210283 8.889647 9.512393 44 H 5.393261 4.648675 8.085248 5.858486 5.160895 45 H 9.206330 9.448682 2.733147 10.574227 10.794306 46 H 7.338036 6.552475 2.660212 8.576794 7.901075 47 H 11.206762 11.074434 4.640932 12.568363 12.452173 48 H 9.750068 8.750503 4.615134 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761451 8.800995 0.000000 24 C 7.896174 2.531850 9.738077 0.000000 25 C 2.087129 7.657135 5.202360 8.122378 0.000000 26 C 8.912024 3.017935 11.033320 1.399095 9.211202 27 C 8.140968 3.764920 9.692031 1.398718 8.031377 28 C 9.995264 4.397660 12.129705 2.417545 10.091986 29 C 9.311931 4.943820 10.918197 2.418290 9.023431 30 C 10.180762 5.202235 12.081995 2.792497 10.010085 31 C 11.435996 6.605465 13.346898 4.219194 11.123351 32 H 4.767362 4.221349 4.829375 5.677517 5.908335 33 H 3.238353 3.780922 6.088336 4.661794 3.880026 34 H 2.642349 4.406189 5.187507 5.937286 4.126707 35 H 6.316049 4.846364 5.701783 4.825972 6.494116 36 H 5.972490 5.788610 4.296802 6.344103 6.424781 37 H 6.863831 4.692765 5.909633 5.329512 7.510074 38 H 3.744430 5.590374 5.040451 5.599360 3.221508 39 H 4.668126 7.182935 3.363000 7.318869 4.213458 40 H 4.589899 8.502856 2.156405 9.959576 5.817653 41 H 5.635222 9.353976 2.137014 9.740753 5.274183 42 H 1.077115 6.822265 4.895847 8.238260 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440969 44 H 3.128000 8.504365 5.727427 8.732399 1.077059 45 H 9.000748 2.719392 11.276764 2.156605 9.518169 46 H 7.564453 4.027196 8.791896 2.139454 7.352883 47 H 10.826365 5.055562 13.115513 3.397027 10.980816 48 H 9.685552 5.882181 11.069362 3.398071 9.184644 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118208 8.060072 7.492604 8.367419 33 H 5.702836 5.015481 6.812541 6.246694 7.051499 34 H 6.926114 6.455731 8.163726 7.767732 8.539673 35 H 6.178033 4.575520 7.103509 5.757178 6.927185 36 H 7.653876 6.268792 8.694721 7.498268 8.630450 37 H 6.517007 5.459045 7.590392 6.699643 7.673561 38 H 6.893161 5.304392 7.759151 6.382733 7.540173 39 H 8.694831 6.926222 9.576351 7.996869 9.269807 40 H 11.122584 10.212831 12.353141 11.537420 12.547659 41 H 11.112824 9.388616 12.037282 10.458560 11.743538 42 H 9.189135 8.637095 10.351264 9.863150 10.662432 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824030 8.501935 10.603477 9.386304 10.405877 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369745 3.318823 0.000000 34 H 9.909650 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245835 4.686478 0.000000 36 H 9.899624 2.502526 4.719789 4.512961 1.770743 37 H 8.970893 2.478216 4.894754 4.821676 1.768294 38 H 8.713000 4.021778 2.544818 3.482209 3.454302 39 H 10.416290 4.278373 4.487961 4.651813 3.448700 40 H 13.900913 4.516142 6.118427 4.701626 6.456240 41 H 12.881493 5.765940 6.551650 6.204197 5.486984 42 H 11.963651 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166087 5.904497 44 H 11.431879 6.842609 4.767203 5.174685 7.102908 45 H 4.570295 6.834552 5.859168 6.894198 6.664326 46 H 4.584628 5.546045 4.577559 5.998563 3.685747 47 H 2.667699 8.937589 7.673765 8.976698 8.130990 48 H 2.667345 8.015179 6.766101 8.330141 5.952862 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337563 4.233709 43 H 6.830314 5.665800 6.565454 8.234397 9.341077 44 H 7.102095 8.264600 3.738402 4.569285 6.585289 45 H 7.989396 6.769433 7.382059 9.192560 11.158770 46 H 5.410855 4.803431 4.449014 5.924443 9.460431 47 H 9.689966 8.521331 8.766937 10.624887 13.251717 48 H 7.718198 7.075918 6.508073 7.981014 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468503 4.156261 9.291875 0.000000 45 H 11.550449 9.158572 2.244480 10.208114 0.000000 46 H 8.378218 8.119790 4.776444 7.796073 4.282053 47 H 13.082085 11.137536 4.688972 11.499896 2.448325 48 H 10.402000 10.321814 6.323699 9.439479 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194022988 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795859719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2776 2557. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000625 -0.000003155 -0.000001967 2 9 0.000000423 -0.000003360 -0.000000736 3 9 0.000000090 0.000000003 -0.000000549 4 8 -0.000000235 0.000001383 0.000000654 5 7 -0.000000434 -0.000001794 0.000002942 6 7 0.000000228 0.000000177 -0.000001317 7 7 -0.000000959 -0.000000248 0.000004001 8 7 -0.000000901 -0.000002003 0.000004957 9 7 -0.000000373 0.000004866 0.000000370 10 6 -0.000000040 -0.000000296 0.000000086 11 6 0.000000464 -0.000000636 -0.000001823 12 6 -0.000000096 -0.000001860 0.000001322 13 6 0.000000083 -0.000000215 -0.000000071 14 6 0.000000594 0.000001069 -0.000003039 15 6 0.000000441 -0.000001175 -0.000001860 16 6 0.000000293 -0.000001680 -0.000000715 17 6 -0.000000149 0.000001391 0.000000142 18 6 0.000000473 -0.000000610 -0.000001392 19 6 0.000000139 -0.000001718 -0.000000769 20 6 -0.000000068 0.000001512 0.000000013 21 6 -0.000000614 -0.000002884 0.000003557 22 6 0.000000545 -0.000002537 -0.000001738 23 6 0.000000140 -0.000000086 -0.000000258 24 6 0.000000073 0.000000502 -0.000001018 25 6 -0.000001160 -0.000000538 0.000005265 26 6 0.000000224 -0.000000205 -0.000001075 27 6 -0.000000059 0.000002326 -0.000000426 28 6 0.000000153 0.000000936 -0.000000786 29 6 -0.000000157 0.000003481 -0.000000251 30 6 -0.000000096 0.000002743 -0.000000148 31 6 -0.000000333 0.000003849 0.000000074 32 1 0.000000652 -0.000001798 -0.000002398 33 1 -0.000000262 -0.000001635 0.000001645 34 1 0.000000048 -0.000003142 0.000000799 35 1 0.000000420 0.000002190 -0.000002598 36 1 0.000000598 0.000001320 -0.000003197 37 1 0.000000925 0.000000709 -0.000004433 38 1 -0.000000493 0.000001442 0.000001878 39 1 -0.000000278 0.000002602 0.000000460 40 1 0.000000438 -0.000002921 -0.000001008 41 1 -0.000000236 0.000002755 0.000000239 42 1 -0.000000416 -0.000004260 0.000003126 43 1 0.000000605 -0.000003420 -0.000001666 44 1 -0.000001383 0.000000405 0.000006252 45 1 0.000000394 -0.000001615 -0.000001319 46 1 -0.000000082 0.000002882 -0.000000565 47 1 0.000000104 0.000000353 -0.000000738 48 1 -0.000000346 0.000004895 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006252 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 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= 3.05D-11 DEPred=-2.00D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.80829224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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-0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.359920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599853 2 9 0 -3.557525 -0.954943 1.730064 3 9 0 -6.923277 -0.957164 -1.512508 4 8 0 -0.782776 0.322821 -1.210379 5 7 0 -2.190301 1.985954 0.815392 6 7 0 1.565139 -1.041410 0.233803 7 7 0 -1.982443 2.729207 -0.292497 8 7 0 -3.806073 3.454705 0.810802 9 7 0 8.666782 0.761385 -1.745559 10 6 0 -1.503945 -0.181647 -0.113380 11 6 0 -0.863046 -1.543070 0.272770 12 6 0 -1.380796 0.813996 1.059560 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935611 15 6 0 0.493388 -1.361063 0.887107 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407204 -0.213529 -1.795959 18 6 0 2.658289 -0.932645 1.062058 19 6 0 -5.260554 -0.968891 0.133985 20 6 0 -4.733958 -0.399618 -2.159413 21 6 0 -3.286096 2.421707 1.449376 22 6 0 2.398956 -1.179847 2.382904 23 6 0 -5.637166 -0.774503 -1.182766 24 6 0 3.955667 -0.572923 0.480653 25 6 0 -2.976458 3.597021 -0.247347 26 6 0 5.120975 -0.529113 1.253701 27 6 0 4.036750 -0.264972 -0.881332 28 6 0 6.332999 -0.185608 0.687552 29 6 0 5.244080 0.079156 -1.459169 30 6 0 6.400912 0.121022 -0.675745 31 6 0 7.650895 0.474466 -1.265734 32 1 0 -1.516429 -1.984721 1.025800 33 1 0 -0.338441 1.115718 1.144986 34 1 0 -1.705061 0.377097 1.998840 35 1 0 -0.101386 -2.047782 -1.676926 36 1 0 -1.756115 -2.607141 -1.386207 37 1 0 -0.393858 -3.444496 -0.632649 38 1 0 -1.026619 1.258981 -1.300824 39 1 0 -2.679427 0.074205 -2.539690 40 1 0 -5.971775 -1.258435 0.891826 41 1 0 -5.066943 -0.258646 -3.176648 42 1 0 -3.653561 1.968103 2.354576 43 1 0 3.073663 -1.158544 3.221175 44 1 0 -3.098438 4.356332 -1.001419 45 1 0 5.086155 -0.769656 2.306643 46 1 0 3.136907 -0.298946 -1.476853 47 1 0 7.227907 -0.155430 1.291791 48 1 0 5.297835 0.316157 -2.511839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941258 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666596 3.075629 4.858653 7 N 5.852347 4.488274 6.284075 2.841198 1.350203 8 N 7.008627 4.511299 5.880418 4.799395 2.183568 9 N 9.328522 12.824174 15.686225 9.474857 11.222045 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210132 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251646 9.921461 4.310580 5.664618 19 C 6.520863 2.334089 2.340026 4.850395 4.315308 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399151 5.780883 4.212627 1.338873 22 C 1.710330 5.996370 10.105832 5.029226 5.791431 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066696 5.110264 6.665796 25 C 6.972077 4.996817 6.157809 4.057100 2.083985 26 C 4.692452 8.701990 12.365240 6.453818 7.744188 27 C 4.963106 8.060302 10.999987 4.866376 6.835328 28 C 6.063484 9.975028 13.459733 7.382066 8.796514 29 C 6.277296 9.418536 12.211526 6.036908 8.004969 30 C 6.748448 10.301266 13.393904 7.206381 8.916860 31 C 8.171239 11.689598 14.646397 8.435216 10.171766 32 H 2.788484 2.392176 6.060766 3.295982 4.032944 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974613 6.910476 2.510323 5.181336 36 H 4.820729 3.960553 5.425673 3.092407 5.111954 37 H 3.909472 4.667877 7.042321 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938884 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648148 2.990558 5.848296 4.863874 2.123803 43 H 2.442528 6.799818 11.062871 6.058485 6.586728 44 H 7.925318 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664870 12.603472 6.928730 7.922375 46 H 4.892310 7.451851 10.081757 3.977628 6.233322 47 H 6.760438 10.823902 14.448628 8.405987 9.670321 48 H 7.097879 9.900851 12.327838 6.218334 8.362468 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589551 10.926560 13.013880 0.000000 10 C 3.206088 2.955353 4.401927 10.343936 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578119 2.420345 3.594050 10.431936 1.543457 13 C 4.636084 3.281087 4.147204 11.760138 1.526418 14 C 2.980690 5.377076 6.881297 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245450 12.876851 2.557954 17 C 5.434106 3.598616 4.517769 12.113387 2.540567 18 C 1.375796 6.064683 7.816646 6.845031 4.389744 19 C 6.826808 4.960225 4.705507 14.159705 3.846174 20 C 6.768899 4.565715 4.953680 13.457304 3.829718 21 C 6.083196 2.197313 1.321075 12.483412 3.520755 22 C 2.309340 6.452529 7.902719 7.752305 4.739248 23 C 7.345140 5.140580 5.021296 14.397174 4.310287 24 C 2.448478 6.838346 8.750738 5.378755 5.505755 25 C 6.509428 1.320305 1.352107 12.076859 4.057656 26 C 3.734517 7.966551 9.785661 4.820134 6.773420 27 C 2.820505 6.748521 8.843597 4.820528 5.594283 28 C 4.865262 8.865845 10.773479 3.501909 7.877766 29 C 4.201955 7.785019 9.922317 3.501764 6.885855 30 C 5.056009 8.788068 10.840009 2.586259 7.930613 31 C 6.448482 9.941441 12.018983 1.159561 9.250378 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017792 2.715225 4.196071 9.464399 2.150590 34 H 3.977653 3.295389 3.911184 11.033736 2.194109 35 H 2.727815 5.317392 7.084552 9.207437 2.809682 36 H 4.013312 5.451976 6.765734 10.959603 2.750764 37 H 3.219197 6.383880 7.831076 10.051030 3.485416 38 H 3.789998 2.022842 4.123777 9.716348 1.926985 39 H 5.191646 3.547492 4.891105 11.394706 2.708173 40 H 7.568696 5.763565 5.187535 15.010757 4.704404 41 H 7.498560 5.172981 5.592721 13.845710 4.699414 42 H 6.386679 3.221632 2.148601 13.040635 3.915748 43 H 3.348696 7.281807 8.626862 7.722536 5.747007 44 H 7.239498 2.096557 2.144253 12.324682 4.891244 45 H 4.094884 8.304375 9.957635 5.620082 7.044976 46 H 2.438863 6.064665 8.217557 5.637022 4.838422 47 H 5.828485 9.780677 11.619515 3.483735 8.844231 48 H 4.828515 7.984406 10.186833 3.483564 7.229428 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376802 22 C 3.901955 4.473609 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544053 6.993834 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148077 6.641887 8.275836 6.581765 4.716047 27 C 5.193601 5.855002 7.017612 5.293069 4.109040 28 C 7.334699 7.787183 9.377775 7.640224 5.960082 29 C 6.551963 7.125515 8.283531 6.557398 5.490748 30 C 7.512255 8.002904 9.385546 7.633566 6.287919 31 C 8.883954 9.332401 10.683360 8.931434 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944616 2.859107 3.758213 6.230441 5.516702 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334651 6.773819 8.533734 6.910365 4.843382 46 H 4.539676 5.299215 6.185937 4.506536 3.701972 47 H 8.272090 8.666226 10.353247 8.623251 6.853544 48 H 7.011935 7.589918 8.540374 6.864740 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182264 6.836476 4.138224 4.804116 22 C 6.631675 7.218598 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715180 1.466500 9.231235 9.083478 25 C 4.525717 4.135703 7.347299 5.119577 4.766333 26 C 9.090078 9.062552 2.502876 10.450996 10.430044 27 C 8.091656 7.500109 2.474411 9.379032 8.864364 28 C 10.282302 10.051873 3.768529 11.633161 11.429284 29 C 9.407502 8.662782 3.750552 10.676323 10.014030 30 C 10.429310 9.877547 4.258803 11.740245 11.245339 31 C 11.772172 11.092160 5.685481 13.067058 12.447781 32 H 2.762476 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.651001 4.234489 5.202746 35 H 4.557932 3.782471 4.044919 5.573188 4.940644 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560224 4.568664 4.300817 5.513718 5.517133 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353147 4.695439 7.065720 4.017385 5.210514 43 H 7.544018 8.250232 2.210283 8.889651 9.512394 44 H 5.393262 4.648683 8.085241 5.858488 5.160904 45 H 9.206343 9.448691 2.733146 10.574239 10.794313 46 H 7.338009 6.552443 2.660211 8.576770 7.901047 47 H 11.206769 11.074436 4.640931 12.568368 12.452174 48 H 9.750042 8.750472 4.615133 10.960443 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761455 8.800997 0.000000 24 C 7.896162 2.531850 9.738072 0.000000 25 C 2.087128 7.657138 5.202365 8.122363 0.000000 26 C 8.912041 3.017937 11.033321 1.399094 9.211219 27 C 8.140917 3.764918 9.692014 1.398718 8.031315 28 C 9.995271 4.397661 12.129704 2.417545 10.091992 29 C 9.311878 4.943819 10.918179 2.418290 9.023366 30 C 10.180737 5.202235 12.081984 2.792497 10.010053 31 C 11.435966 6.605465 13.346886 4.219194 11.123313 32 H 4.767363 4.221349 4.829375 5.677517 5.908337 33 H 3.238353 3.780926 6.088336 4.661782 3.880025 34 H 2.642350 4.406193 5.187508 5.937279 4.126708 35 H 6.316049 4.846363 5.701780 4.825975 6.494117 36 H 5.972494 5.788608 4.296801 6.344105 6.424785 37 H 6.863833 4.692761 5.909633 5.329516 7.510077 38 H 3.744431 5.590376 5.040450 5.599349 3.221509 39 H 4.668132 7.182935 3.363000 7.318861 4.213467 40 H 4.589900 8.502860 2.156405 9.959573 5.817654 41 H 5.635229 9.353976 2.137014 9.740745 5.274192 42 H 1.077115 6.822269 4.895851 8.238250 3.143541 43 H 7.510260 1.076282 9.768353 2.937915 8.440972 44 H 3.128000 8.504367 5.727433 8.732382 1.077059 45 H 9.000793 2.719395 11.276772 2.156605 9.518217 46 H 7.564373 4.027193 8.791871 2.139454 7.352788 47 H 10.826389 5.055564 13.115516 3.397027 10.980842 48 H 9.685475 5.882180 11.069337 3.398071 9.184548 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492606 8.367419 33 H 5.702851 5.015433 6.812548 6.246649 7.051479 34 H 6.926126 6.455699 8.163732 7.767699 8.539659 35 H 6.178024 4.575538 7.103503 5.757194 6.927189 36 H 7.653868 6.268807 8.694715 7.498283 8.630453 37 H 6.516990 5.459076 7.590381 6.699672 7.673570 38 H 6.893170 5.304349 7.759152 6.382689 7.540152 39 H 8.694831 6.926199 9.576346 7.996843 9.269791 40 H 11.122588 10.212817 12.353143 11.537405 12.547651 41 H 11.112822 9.388597 12.037277 10.458538 11.743524 42 H 9.189152 8.637050 10.351272 9.863103 10.662410 43 H 2.908371 4.307735 4.241359 5.305491 5.281464 44 H 9.824047 8.501870 10.603482 9.386233 10.405842 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369723 3.318822 0.000000 34 H 9.909633 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245835 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712975 4.021778 2.544818 3.482210 3.454301 39 H 10.416272 4.278372 4.487962 4.651815 3.448694 40 H 13.900904 4.516143 6.118426 4.701626 6.456239 41 H 12.881477 5.765939 6.551650 6.204199 5.486979 42 H 11.963625 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154725 4.596225 5.166092 5.904496 44 H 11.431837 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834548 5.859208 6.894230 6.664308 46 H 4.584629 5.546048 4.577484 5.998511 3.685784 47 H 2.667699 8.937587 7.673786 8.976715 8.130978 48 H 2.667345 8.015181 6.766038 8.330096 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977974 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337568 4.233709 43 H 6.830312 5.665796 6.565457 8.234397 9.341081 44 H 7.102101 8.264603 3.738403 4.569295 6.585290 45 H 7.989378 6.769398 7.382086 9.192568 11.158782 46 H 5.410883 4.803485 4.448941 5.924408 9.460410 47 H 9.689954 8.521310 8.766949 10.624888 13.251724 48 H 7.718221 7.075962 6.508010 7.980979 11.877221 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468514 4.156261 9.291878 0.000000 45 H 11.550455 9.158617 2.244488 10.208163 0.000000 46 H 8.378191 8.119719 4.776440 7.795972 4.282053 47 H 13.082084 11.137560 4.688976 11.499922 2.448326 48 H 10.401971 10.321745 6.323696 9.439374 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198638860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800475604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000659 -0.000003331 -0.000002039 2 9 0.000000386 -0.000003329 -0.000000905 3 9 0.000000124 0.000000000 -0.000000513 4 8 -0.000000230 0.000001365 0.000000623 5 7 -0.000000672 -0.000001626 0.000003021 6 7 0.000000297 0.000000112 -0.000001411 7 7 -0.000000742 -0.000000185 0.000003843 8 7 -0.000001020 -0.000002402 0.000005198 9 7 -0.000000438 0.000004805 0.000000383 10 6 0.000000045 -0.000000286 -0.000000025 11 6 0.000000439 -0.000000599 -0.000001852 12 6 -0.000000199 -0.000001817 0.000001341 13 6 0.000000000 -0.000000224 -0.000000152 14 6 0.000000616 0.000000992 -0.000003144 15 6 0.000000502 -0.000000956 -0.000001678 16 6 0.000000227 -0.000001768 -0.000000423 17 6 -0.000000109 0.000001403 0.000000166 18 6 0.000000230 -0.000000694 -0.000001397 19 6 0.000000358 -0.000001708 -0.000000625 20 6 -0.000000117 0.000001500 0.000000015 21 6 -0.000000605 -0.000002865 0.000003730 22 6 0.000000522 -0.000002437 -0.000001560 23 6 0.000000045 -0.000000052 -0.000000486 24 6 0.000000277 0.000000512 -0.000000954 25 6 -0.000001003 -0.000000519 0.000005176 26 6 0.000000224 -0.000000192 -0.000000988 27 6 -0.000000009 0.000002340 -0.000000673 28 6 0.000000031 0.000000905 -0.000000587 29 6 -0.000000208 0.000003435 -0.000000238 30 6 -0.000000159 0.000002758 -0.000000377 31 6 -0.000000199 0.000003946 0.000000055 32 1 0.000000634 -0.000001823 -0.000002368 33 1 -0.000000238 -0.000001626 0.000001652 34 1 0.000000037 -0.000003177 0.000000778 35 1 0.000000405 0.000002196 -0.000002569 36 1 0.000000605 0.000001338 -0.000003179 37 1 0.000000905 0.000000732 -0.000004416 38 1 -0.000000521 0.000001428 0.000001920 39 1 -0.000000273 0.000002603 0.000000471 40 1 0.000000401 -0.000002931 -0.000001014 41 1 -0.000000238 0.000002761 0.000000241 42 1 -0.000000355 -0.000004154 0.000003018 43 1 0.000000587 -0.000003404 -0.000001697 44 1 -0.000001381 0.000000458 0.000006173 45 1 0.000000407 -0.000001584 -0.000001379 46 1 -0.000000072 0.000002855 -0.000000538 47 1 0.000000164 0.000000381 -0.000000704 48 1 -0.000000338 0.000004862 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006173 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000034 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= -1.09D-11 DEPred=-9.36D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.95847267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -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 0.000246 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.229073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564551 2.599843 2 9 0 -3.557522 -0.954962 1.730059 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782781 0.322838 -1.210377 5 7 0 -2.190309 1.985952 0.815407 6 7 0 1.565142 -1.041406 0.233794 7 7 0 -1.982455 2.729214 -0.292476 8 7 0 -3.806090 3.454693 0.810826 9 7 0 8.666801 0.761350 -1.745556 10 6 0 -1.503947 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272757 12 6 0 -1.380800 0.813995 1.059566 13 6 0 -2.968589 -0.394119 -0.487054 14 6 0 -0.774473 -2.470794 -0.935631 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929600 -0.772992 0.443072 17 6 0 -3.407208 -0.213512 -1.795957 18 6 0 2.658291 -0.932640 1.062052 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733963 -0.399602 -2.159411 21 6 0 -3.286107 2.421694 1.449394 22 6 0 2.398954 -1.179840 2.382897 23 6 0 -5.637167 -0.774500 -1.182766 24 6 0 3.955672 -0.572923 0.480649 25 6 0 -2.976475 3.597022 -0.247320 26 6 0 5.120966 -0.529052 1.253714 27 6 0 4.036772 -0.265040 -0.881351 28 6 0 6.332993 -0.185555 0.687566 29 6 0 5.244104 0.079079 -1.459186 30 6 0 6.400923 0.121005 -0.675745 31 6 0 7.650910 0.474439 -1.265732 32 1 0 -1.516425 -1.984724 1.025785 33 1 0 -0.338447 1.115719 1.144994 34 1 0 -1.705064 0.377087 1.998842 35 1 0 -0.101381 -2.047761 -1.676941 36 1 0 -1.756110 -2.607123 -1.386229 37 1 0 -0.393852 -3.444483 -0.632676 38 1 0 -1.026626 1.258998 -1.300815 39 1 0 -2.679434 0.074231 -2.539687 40 1 0 -5.971772 -1.258454 0.891821 41 1 0 -5.066950 -0.258621 -3.176644 42 1 0 -3.653570 1.968082 2.354592 43 1 0 3.073660 -1.158540 3.221170 44 1 0 -3.098459 4.356336 -1.001388 45 1 0 5.086133 -0.769537 2.306668 46 1 0 3.136939 -0.299059 -1.476884 47 1 0 7.227890 -0.155330 1.291819 48 1 0 5.297873 0.316027 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852337 4.488277 6.284074 2.841198 1.350203 8 N 7.008616 4.511300 5.880409 4.799394 2.183568 9 N 9.328522 12.824184 15.686241 9.474877 11.222077 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520857 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785904 3.399153 5.780878 4.212626 1.338873 22 C 1.710329 5.996364 10.105829 5.029225 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665807 25 C 6.972067 4.996818 6.157804 4.057099 2.083985 26 C 4.692451 8.701981 12.365237 6.453813 7.744166 27 C 4.963108 8.060320 11.000004 4.866410 6.835385 28 C 6.063483 9.975022 13.459734 7.382066 8.796504 29 C 6.277298 9.418553 12.211546 6.036942 8.005026 30 C 6.748448 10.301273 13.393916 7.206398 8.916885 31 C 8.171240 11.689606 14.646411 8.435235 10.171795 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524652 2.072518 34 H 3.184648 2.297433 6.429585 3.339557 2.055341 35 H 4.386742 4.974613 6.910480 2.510324 5.181338 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909480 4.667873 7.042320 3.831150 5.900324 38 H 5.131473 4.526947 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408294 42 H 5.648136 2.990560 5.848291 4.863873 2.123803 43 H 2.442527 6.799811 11.062867 6.058484 6.586721 44 H 7.925309 5.990111 6.566868 4.655658 3.121571 45 H 4.421453 8.664851 12.603463 6.928712 7.922322 46 H 4.892313 7.451879 10.081783 3.977686 6.233414 47 H 6.760437 10.823890 14.448625 8.405979 9.670292 48 H 7.097881 9.900877 12.327866 6.218382 8.362552 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926599 13.013923 0.000000 10 C 3.206094 2.955353 4.401925 10.343952 0.000000 11 C 2.479771 4.452520 5.824828 10.010088 1.553492 12 C 3.578126 2.420345 3.594049 10.431959 1.543457 13 C 4.636088 3.281086 4.147199 11.760154 1.526418 14 C 2.980688 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505274 4.074045 4.245446 12.876864 2.557954 17 C 5.434111 3.598613 4.517761 12.113405 2.540567 18 C 1.375796 6.064688 7.816651 6.845032 4.389746 19 C 6.826810 4.960225 4.705502 14.159718 3.846174 20 C 6.768904 4.565712 4.953670 13.457323 3.829719 21 C 6.083203 2.197313 1.321075 12.483447 3.520754 22 C 2.309340 6.452524 7.902714 7.752306 4.739246 23 C 7.345144 5.140579 5.021288 14.397189 4.310287 24 C 2.448478 6.838361 8.750752 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076904 4.057655 26 C 3.734519 7.966529 9.785638 4.820135 6.773413 27 C 2.820505 6.748586 8.843662 4.820528 5.594310 28 C 4.865264 8.865835 10.773468 3.501910 7.877764 29 C 4.201956 7.785087 9.922386 3.501764 6.885882 30 C 5.056011 8.788099 10.840041 2.586259 7.930626 31 C 6.448483 9.941477 12.019021 1.159561 9.250393 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017801 2.715225 4.196072 9.464424 2.150590 34 H 3.977658 3.295388 3.911183 11.033755 2.194109 35 H 2.727811 5.317393 7.084551 9.207432 2.809683 36 H 4.013310 5.451973 6.765728 10.959598 2.750762 37 H 3.219193 6.383880 7.831072 10.051018 3.485415 38 H 3.790006 2.022842 4.123776 9.716376 1.926985 39 H 5.191653 3.547487 4.891096 11.394727 2.708172 40 H 7.568697 5.763566 5.187532 15.010768 4.704404 41 H 7.498565 5.172977 5.592709 13.845730 4.699414 42 H 6.386686 3.221632 2.148601 13.040665 3.915747 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239508 2.096557 2.144254 12.324733 4.891242 45 H 4.094887 8.304321 9.957575 5.620081 7.044957 46 H 2.438862 6.064772 8.217660 5.637022 4.838466 47 H 5.828488 9.780646 11.619481 3.483735 8.844222 48 H 4.828515 7.984506 10.186936 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544062 6.993840 5.289804 3.574039 25 C 5.581896 3.464011 3.998342 6.491607 6.157063 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193603 5.855046 7.017635 5.293049 4.109041 28 C 7.334702 7.787175 9.377775 7.640233 5.960083 29 C 6.551965 7.125558 8.283555 6.557380 5.490749 30 C 7.512257 8.002922 9.385559 7.633562 6.287920 31 C 8.883956 9.332422 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779982 7.212138 7.011159 45 H 6.334654 6.773778 8.533719 6.910389 4.843385 46 H 4.539676 5.299287 6.185974 4.506499 3.701972 47 H 8.272092 8.666204 10.353241 8.623266 6.853545 48 H 7.011936 7.589979 8.540407 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182258 6.836480 4.138221 4.804110 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525716 4.135696 7.347304 5.119574 4.766325 26 C 9.090072 9.062551 2.502876 10.450991 10.430043 27 C 8.091675 7.500133 2.474412 9.379049 8.864385 28 C 10.282300 10.051875 3.768529 11.633159 11.429287 29 C 9.407522 8.662808 3.750553 10.676342 10.014054 30 C 10.429319 9.877562 4.258804 11.740255 11.245354 31 C 11.772184 11.092177 5.685481 13.067069 12.447798 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630852 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557934 3.782476 4.044918 5.573190 4.940650 36 H 3.381484 2.936558 5.318355 4.156433 3.786629 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353146 4.695435 7.065722 4.017383 5.210508 43 H 7.544013 8.250230 2.210283 8.889646 9.512392 44 H 5.393261 4.648675 8.085247 5.858486 5.160895 45 H 9.206327 9.448680 2.733147 10.574225 10.794304 46 H 7.338040 6.552480 2.660212 8.576797 7.901079 47 H 11.206760 11.074433 4.640932 12.568361 12.452172 48 H 9.750071 8.750507 4.615134 10.960470 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761451 8.800995 0.000000 24 C 7.896173 2.531850 9.738077 0.000000 25 C 2.087129 7.657133 5.202360 8.122379 0.000000 26 C 8.912018 3.017935 11.033319 1.399095 9.211197 27 C 8.140974 3.764920 9.692033 1.398718 8.031385 28 C 9.995259 4.397660 12.129705 2.417545 10.091982 29 C 9.311938 4.943820 10.918200 2.418290 9.023440 30 C 10.180763 5.202235 12.081996 2.792497 10.010087 31 C 11.435998 6.605466 13.346900 4.219194 11.123354 32 H 4.767362 4.221349 4.829375 5.677516 5.908335 33 H 3.238353 3.780920 6.088336 4.661793 3.880025 34 H 2.642349 4.406187 5.187507 5.937285 4.126707 35 H 6.316049 4.846365 5.701783 4.825973 6.494117 36 H 5.972491 5.788610 4.296802 6.344104 6.424781 37 H 6.863831 4.692766 5.909633 5.329513 7.510075 38 H 3.744431 5.590373 5.040450 5.599361 3.221508 39 H 4.668126 7.182935 3.363000 7.318870 4.213458 40 H 4.589899 8.502855 2.156405 9.959576 5.817653 41 H 5.635222 9.353976 2.137014 9.740753 5.274183 42 H 1.077115 6.822262 4.895847 8.238260 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440967 44 H 3.128000 8.504363 5.727427 8.732399 1.077059 45 H 9.000737 2.719392 11.276762 2.156605 9.518158 46 H 7.564464 4.027197 8.791900 2.139454 7.352898 47 H 10.826357 5.055561 13.115512 3.397027 10.980809 48 H 9.685563 5.882182 11.069366 3.398071 9.184658 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702831 5.015486 6.812537 6.246699 7.051500 34 H 6.926109 6.455735 8.163723 7.767735 8.539673 35 H 6.178036 4.575518 7.103511 5.757176 6.927185 36 H 7.653879 6.268791 8.694723 7.498267 8.630450 37 H 6.517011 5.459041 7.590395 6.699639 7.673561 38 H 6.893158 5.304398 7.759149 6.382739 7.540174 39 H 8.694831 6.926226 9.576351 7.996872 9.269809 40 H 11.122582 10.212833 12.353140 11.537422 12.547659 41 H 11.112823 9.388618 12.037282 10.458563 11.743540 42 H 9.189129 8.637101 10.351259 9.863156 10.662433 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824025 8.501944 10.603473 9.386313 10.405880 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318823 0.000000 34 H 9.909650 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512961 1.770743 37 H 8.970893 2.478216 4.894754 4.821676 1.768294 38 H 8.713002 4.021778 2.544818 3.482209 3.454302 39 H 10.416292 4.278373 4.487960 4.651813 3.448701 40 H 13.900914 4.516141 6.118427 4.701626 6.456240 41 H 12.881495 5.765940 6.551649 6.204197 5.486985 42 H 11.963652 4.685914 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596219 5.166085 5.904497 44 H 11.431883 6.842610 4.767203 5.174684 7.102908 45 H 4.570295 6.834553 5.859159 6.894190 6.664331 46 H 4.584628 5.546045 4.577570 5.998570 3.685742 47 H 2.667699 8.937589 7.673759 8.976693 8.130993 48 H 2.667345 8.015178 6.766109 8.330147 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337563 4.233709 43 H 6.830314 5.665801 6.565454 8.234396 9.341075 44 H 7.102096 8.264601 3.738402 4.569285 6.585289 45 H 7.989399 6.769440 7.382053 9.192558 11.158768 46 H 5.410851 4.803423 4.449025 5.924449 9.460434 47 H 9.689969 8.521336 8.766933 10.624886 13.251715 48 H 7.718196 7.075912 6.508082 7.981019 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468758 0.000000 44 H 5.468503 4.156261 9.291873 0.000000 45 H 11.550448 9.158562 2.244479 10.208103 0.000000 46 H 8.378222 8.119800 4.776445 7.796089 4.282053 47 H 13.082084 11.137528 4.688972 11.499888 2.448325 48 H 10.402004 10.321823 6.323700 9.439494 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194114655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795951380 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3317 2914. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003159 -0.000001998 2 9 0.000000425 -0.000003362 -0.000000699 3 9 0.000000080 0.000000001 -0.000000547 4 8 -0.000000236 0.000001410 0.000000652 5 7 -0.000000306 -0.000001805 0.000002784 6 7 0.000000346 0.000000169 -0.000001399 7 7 -0.000001028 -0.000000227 0.000004178 8 7 -0.000000940 -0.000001839 0.000004936 9 7 -0.000000482 0.000004837 0.000000417 10 6 -0.000000066 -0.000000281 0.000000094 11 6 0.000000458 -0.000000640 -0.000001880 12 6 -0.000000156 -0.000001790 0.000001343 13 6 0.000000081 -0.000000227 -0.000000120 14 6 0.000000586 0.000001056 -0.000003042 15 6 0.000000321 -0.000001160 -0.000001745 16 6 0.000000281 -0.000001676 -0.000000766 17 6 -0.000000131 0.000001386 0.000000182 18 6 0.000000518 -0.000000581 -0.000001246 19 6 0.000000139 -0.000001716 -0.000000753 20 6 -0.000000078 0.000001500 0.000000025 21 6 -0.000000551 -0.000002992 0.000003580 22 6 0.000000545 -0.000002544 -0.000001810 23 6 0.000000167 -0.000000074 -0.000000287 24 6 0.000000076 0.000000484 -0.000000992 25 6 -0.000001124 -0.000000641 0.000005161 26 6 0.000000151 -0.000000219 -0.000001110 27 6 -0.000000119 0.000002313 -0.000000383 28 6 0.000000105 0.000000852 -0.000000534 29 6 -0.000000371 0.000003493 -0.000000375 30 6 -0.000000237 0.000002698 -0.000000061 31 6 0.000000148 0.000003988 -0.000000145 32 1 0.000000642 -0.000001811 -0.000002381 33 1 -0.000000269 -0.000001639 0.000001648 34 1 0.000000053 -0.000003151 0.000000802 35 1 0.000000424 0.000002200 -0.000002606 36 1 0.000000606 0.000001326 -0.000003191 37 1 0.000000927 0.000000705 -0.000004427 38 1 -0.000000485 0.000001423 0.000001877 39 1 -0.000000292 0.000002589 0.000000468 40 1 0.000000432 -0.000002918 -0.000001007 41 1 -0.000000239 0.000002751 0.000000238 42 1 -0.000000448 -0.000004273 0.000003186 43 1 0.000000583 -0.000003423 -0.000001701 44 1 -0.000001394 0.000000413 0.000006258 45 1 0.000000412 -0.000001643 -0.000001346 46 1 -0.000000056 0.000002917 -0.000000561 47 1 0.000000151 0.000000340 -0.000000752 48 1 -0.000000320 0.000004938 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006258 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000072 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.68D-11 DEPred=-1.23D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.00539584D-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: 0.29505 0.70495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 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3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 -0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.537064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599849 2 9 0 -3.557524 -0.954948 1.730063 3 9 0 -6.923278 -0.957164 -1.512506 4 8 0 -0.782778 0.322826 -1.210380 5 7 0 -2.190303 1.985954 0.815396 6 7 0 1.565140 -1.041408 0.233800 7 7 0 -1.982447 2.729209 -0.292491 8 7 0 -3.806079 3.454701 0.810809 9 7 0 8.666788 0.761375 -1.745557 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863046 -1.543068 0.272765 12 6 0 -1.380797 0.813996 1.059561 13 6 0 -2.968587 -0.394123 -0.487054 14 6 0 -0.774476 -2.470804 -0.935618 15 6 0 0.493388 -1.361062 0.887103 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407206 -0.213524 -1.795958 18 6 0 2.658289 -0.932644 1.062056 19 6 0 -5.260554 -0.968893 0.133985 20 6 0 -4.733960 -0.399614 -2.159412 21 6 0 -3.286098 2.421704 1.449381 22 6 0 2.398955 -1.179846 2.382902 23 6 0 -5.637166 -0.774502 -1.182765 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976464 3.597021 -0.247339 26 6 0 5.120973 -0.529096 1.253705 27 6 0 4.036757 -0.264992 -0.881337 28 6 0 6.332997 -0.185593 0.687556 29 6 0 5.244087 0.079134 -1.459174 30 6 0 6.400915 0.121018 -0.675745 31 6 0 7.650900 0.474458 -1.265732 32 1 0 -1.516428 -1.984722 1.025795 33 1 0 -0.338442 1.115718 1.144987 34 1 0 -1.705061 0.377095 1.998840 35 1 0 -0.101384 -2.047776 -1.676931 36 1 0 -1.756114 -2.607135 -1.386215 37 1 0 -0.393857 -3.444492 -0.632658 38 1 0 -1.026622 1.258986 -1.300822 39 1 0 -2.679430 0.074212 -2.539689 40 1 0 -5.971774 -1.258440 0.891826 41 1 0 -5.066946 -0.258640 -3.176646 42 1 0 -3.653563 1.968097 2.354581 43 1 0 3.073662 -1.158545 3.221173 44 1 0 -3.098446 4.356333 -1.001411 45 1 0 5.086148 -0.769622 2.306650 46 1 0 3.136917 -0.298978 -1.476862 47 1 0 7.227902 -0.155401 1.291800 48 1 0 5.297847 0.316120 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433276 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075631 4.858655 7 N 5.852345 4.488274 6.284075 2.841198 1.350203 8 N 7.008624 4.511298 5.880415 4.799395 2.183568 9 N 9.328522 12.824176 15.686231 9.474864 11.222055 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210130 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520861 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785913 3.399151 5.780882 4.212627 1.338873 22 C 1.710330 5.996367 10.105831 5.029227 5.791430 23 C 7.462257 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066698 5.110268 6.665799 25 C 6.972075 4.996816 6.157807 4.057100 2.083985 26 C 4.692452 8.701986 12.365239 6.453818 7.744181 27 C 4.963106 8.060307 10.999993 4.866386 6.835345 28 C 6.063484 9.975025 13.459733 7.382067 8.796511 29 C 6.277297 9.418541 12.211533 6.036919 8.004985 30 C 6.748448 10.301268 13.393908 7.206387 8.916868 31 C 8.171240 11.689600 14.646402 8.435223 10.171774 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184656 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510323 5.181337 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909474 4.667876 7.042320 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938881 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180636 2.589067 4.749568 5.408297 42 H 5.648145 2.990558 5.848294 4.863874 2.123803 43 H 2.442527 6.799815 11.062870 6.058486 6.586727 44 H 7.925317 5.990109 6.566872 4.655659 3.121571 45 H 4.421454 8.664864 12.603470 6.928726 7.922360 46 H 4.892311 7.451859 10.081766 3.977646 6.233349 47 H 6.760438 10.823897 14.448628 8.405986 9.670313 48 H 7.097880 9.900858 12.327847 6.218349 8.362492 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926572 13.013893 0.000000 10 C 3.206090 2.955353 4.401926 10.343941 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431942 1.543457 13 C 4.636085 3.281087 4.147202 11.760143 1.526418 14 C 2.980690 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505272 4.074044 4.245448 12.876855 2.557954 17 C 5.434108 3.598615 4.517767 12.113393 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705505 14.159709 3.846174 20 C 6.768901 4.565714 4.953677 13.457311 3.829718 21 C 6.083197 2.197313 1.321075 12.483422 3.520755 22 C 2.309340 6.452529 7.902718 7.752306 4.739248 23 C 7.345142 5.140579 5.021293 14.397179 4.310287 24 C 2.448478 6.838351 8.750742 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076873 4.057655 26 C 3.734517 7.966545 9.785655 4.820135 6.773418 27 C 2.820505 6.748540 8.843616 4.820528 5.594291 28 C 4.865263 8.865843 10.773476 3.501910 7.877766 29 C 4.201955 7.785040 9.922337 3.501764 6.885863 30 C 5.056010 8.788078 10.840019 2.586259 7.930617 31 C 6.448482 9.941452 12.018994 1.159561 9.250383 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017794 2.715225 4.196072 9.464406 2.150590 34 H 3.977654 3.295389 3.911183 11.033741 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809683 36 H 4.013311 5.451974 6.765732 10.959602 2.750763 37 H 3.219197 6.383880 7.831074 10.051027 3.485416 38 H 3.790001 2.022842 4.123776 9.716357 1.926985 39 H 5.191649 3.547491 4.891103 11.394714 2.708172 40 H 7.568696 5.763565 5.187533 15.010761 4.704404 41 H 7.498562 5.172980 5.592717 13.845718 4.699414 42 H 6.386680 3.221632 2.148601 13.040643 3.915747 43 H 3.348696 7.281807 8.626861 7.722536 5.747006 44 H 7.239501 2.096557 2.144254 12.324699 4.891243 45 H 4.094885 8.304360 9.957618 5.620082 7.044971 46 H 2.438862 6.064696 8.217587 5.637023 4.838435 47 H 5.828486 9.780669 11.619506 3.483735 8.844229 48 H 4.828515 7.984436 10.186863 3.483564 7.229439 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473607 6.137143 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919797 5.544055 6.993836 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157063 26 C 6.148078 6.641882 8.275835 6.581769 4.716047 27 C 5.193602 5.855014 7.017619 5.293063 4.109040 28 C 7.334700 7.787181 9.377775 7.640226 5.960082 29 C 6.551963 7.125527 8.283539 6.557392 5.490748 30 C 7.512256 8.002909 9.385550 7.633565 6.287919 31 C 8.883955 9.332407 10.683365 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334652 6.773807 8.533730 6.910372 4.843383 46 H 4.539676 5.299235 6.185948 4.506525 3.701972 47 H 8.272091 8.666219 10.353246 8.623255 6.853544 48 H 7.011935 7.589935 8.540384 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182263 6.836477 4.138223 4.804115 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083481 25 C 4.525716 4.135700 7.347301 5.119575 4.766330 26 C 9.090076 9.062553 2.502876 10.450994 10.430045 27 C 8.091661 7.500117 2.474411 9.379037 8.864371 28 C 10.282301 10.051874 3.768529 11.633160 11.429286 29 C 9.407508 8.662791 3.750553 10.676329 10.014038 30 C 10.429313 9.877552 4.258803 11.740248 11.245345 31 C 11.772176 11.092166 5.685481 13.067062 12.447788 32 H 2.762476 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557934 3.782473 4.044919 5.573189 4.940647 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695438 7.065720 4.017384 5.210513 43 H 7.544016 8.250232 2.210283 8.889648 9.512394 44 H 5.393261 4.648681 8.085244 5.858487 5.160901 45 H 9.206338 9.448688 2.733146 10.574234 10.794311 46 H 7.338018 6.552455 2.660211 8.576778 7.901057 47 H 11.206766 11.074436 4.640932 12.568366 12.452174 48 H 9.750051 8.750483 4.615133 10.960452 10.063480 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896165 2.531850 9.738073 0.000000 25 C 2.087129 7.657138 5.202363 8.122368 0.000000 26 C 8.912034 3.017936 11.033321 1.399094 9.211213 27 C 8.140933 3.764918 9.692020 1.398718 8.031336 28 C 9.995267 4.397661 12.129705 2.417545 10.091990 29 C 9.311895 4.943819 10.918186 2.418290 9.023388 30 C 10.180744 5.202235 12.081988 2.792497 10.010064 31 C 11.435976 6.605466 13.346891 4.219194 11.123326 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780925 6.088336 4.661785 3.880025 34 H 2.642349 4.406191 5.187508 5.937280 4.126707 35 H 6.316049 4.846363 5.701782 4.825974 6.494117 36 H 5.972493 5.788608 4.296802 6.344105 6.424783 37 H 6.863833 4.692762 5.909633 5.329516 7.510076 38 H 3.744431 5.590376 5.040450 5.599354 3.221509 39 H 4.668131 7.182935 3.363000 7.318865 4.213464 40 H 4.589899 8.502857 2.156405 9.959574 5.817652 41 H 5.635227 9.353976 2.137014 9.740748 5.274189 42 H 1.077115 6.822267 4.895850 8.238252 3.143541 43 H 7.510258 1.076282 9.768352 2.937915 8.440972 44 H 3.128000 8.504367 5.727430 8.732388 1.077059 45 H 9.000777 2.719394 11.276769 2.156605 9.518201 46 H 7.564399 4.027194 8.791880 2.139454 7.352820 47 H 10.826380 5.055563 13.115515 3.397027 10.980833 48 H 9.685500 5.882180 11.069346 3.398071 9.184581 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702845 5.015448 6.812544 6.246663 7.051485 34 H 6.926120 6.455708 8.163728 7.767709 8.539662 35 H 6.178027 4.575532 7.103505 5.757189 6.927188 36 H 7.653871 6.268802 8.694717 7.498278 8.630452 37 H 6.516997 5.459066 7.590385 6.699663 7.673568 38 H 6.893168 5.304364 7.759153 6.382704 7.540159 39 H 8.694832 6.926208 9.576349 7.996853 9.269798 40 H 11.122586 10.212822 12.353142 11.537410 12.547654 41 H 11.112823 9.388604 12.037280 10.458547 11.743530 42 H 9.189144 8.637064 10.351267 9.863117 10.662416 43 H 2.908370 4.307735 4.241358 5.305492 5.281464 44 H 9.824042 8.501892 10.603481 9.386257 10.405855 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369729 3.318823 0.000000 34 H 9.909638 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712984 4.021778 2.544818 3.482210 3.454301 39 H 10.416279 4.278371 4.487961 4.651815 3.448696 40 H 13.900907 4.516142 6.118426 4.701626 6.456240 41 H 12.881484 5.765939 6.551650 6.204199 5.486981 42 H 11.963633 4.685914 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596224 5.166090 5.904496 44 H 11.431852 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859194 6.894217 6.664314 46 H 4.584629 5.546047 4.577508 5.998527 3.685771 47 H 2.667699 8.937588 7.673778 8.976708 8.130982 48 H 2.667345 8.015180 6.766058 8.330110 5.952879 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608893 2.381230 0.000000 40 H 4.977975 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337567 4.233709 43 H 6.830313 5.665797 6.565457 8.234397 9.341078 44 H 7.102099 8.264602 3.738403 4.569292 6.585289 45 H 7.989384 6.769410 7.382077 9.192566 11.158777 46 H 5.410873 4.803468 4.448966 5.924421 9.460417 47 H 9.689958 8.521318 8.766946 10.624888 13.251721 48 H 7.718213 7.075948 6.508032 7.980992 11.877229 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392854 7.468763 0.000000 44 H 5.468511 4.156261 9.291878 0.000000 45 H 11.550453 9.158600 2.244485 10.208147 0.000000 46 H 8.378202 8.119741 4.776441 7.796007 4.282053 47 H 13.082085 11.137550 4.688975 11.499914 2.448325 48 H 10.401982 10.321767 6.323697 9.439410 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197195754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799032492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3133 621. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000628 -0.000003259 -0.000001992 2 9 0.000000394 -0.000003339 -0.000000866 3 9 0.000000129 0.000000005 -0.000000522 4 8 -0.000000216 0.000001374 0.000000628 5 7 -0.000000643 -0.000001747 0.000003114 6 7 0.000000242 0.000000122 -0.000001336 7 7 -0.000000763 -0.000000143 0.000003860 8 7 -0.000000903 -0.000002288 0.000005174 9 7 -0.000000423 0.000004825 0.000000380 10 6 0.000000041 -0.000000296 0.000000008 11 6 0.000000442 -0.000000635 -0.000001826 12 6 -0.000000141 -0.000001861 0.000001337 13 6 0.000000035 -0.000000212 -0.000000105 14 6 0.000000611 0.000001020 -0.000003092 15 6 0.000000543 -0.000001021 -0.000001800 16 6 0.000000224 -0.000001752 -0.000000467 17 6 -0.000000140 0.000001408 0.000000107 18 6 0.000000268 -0.000000649 -0.000001442 19 6 0.000000280 -0.000001708 -0.000000695 20 6 -0.000000109 0.000001501 0.000000017 21 6 -0.000000642 -0.000002842 0.000003613 22 6 0.000000537 -0.000002493 -0.000001617 23 6 0.000000067 -0.000000071 -0.000000399 24 6 0.000000213 0.000000508 -0.000001001 25 6 -0.000001150 -0.000000505 0.000005146 26 6 0.000000228 -0.000000184 -0.000001017 27 6 -0.000000005 0.000002340 -0.000000603 28 6 0.000000090 0.000000923 -0.000000677 29 6 -0.000000181 0.000003441 -0.000000212 30 6 -0.000000168 0.000002747 -0.000000316 31 6 -0.000000255 0.000003908 0.000000078 32 1 0.000000634 -0.000001811 -0.000002377 33 1 -0.000000238 -0.000001627 0.000001646 34 1 0.000000037 -0.000003164 0.000000782 35 1 0.000000415 0.000002198 -0.000002584 36 1 0.000000600 0.000001331 -0.000003187 37 1 0.000000911 0.000000728 -0.000004425 38 1 -0.000000516 0.000001433 0.000001905 39 1 -0.000000269 0.000002608 0.000000470 40 1 0.000000418 -0.000002928 -0.000001014 41 1 -0.000000237 0.000002760 0.000000241 42 1 -0.000000363 -0.000004182 0.000003027 43 1 0.000000611 -0.000003406 -0.000001666 44 1 -0.000001375 0.000000428 0.000006215 45 1 0.000000400 -0.000001588 -0.000001341 46 1 -0.000000066 0.000002856 -0.000000539 47 1 0.000000142 0.000000386 -0.000000714 48 1 -0.000000338 0.000004859 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000027 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= 2.64D-11 DEPred=-3.54D-11 R=-7.46D-01 Trust test=-7.46D-01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.45008720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71543 0.28457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 -0.00000 0.00000 0.00000 1.95338 A7 1.79041 -0.00000 -0.00000 0.00000 0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 0.00000 -0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 -0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 -0.00000 0.00000 0.00000 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-3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.111124D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599848 2 9 0 -3.557523 -0.954951 1.730062 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782779 0.322829 -1.210379 5 7 0 -2.190304 1.985953 0.815399 6 7 0 1.565140 -1.041408 0.233798 7 7 0 -1.982448 2.729210 -0.292487 8 7 0 -3.806080 3.454700 0.810814 9 7 0 8.666791 0.761370 -1.745556 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272763 12 6 0 -1.380797 0.813995 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470802 -0.935621 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213521 -1.795958 18 6 0 2.658290 -0.932643 1.062055 19 6 0 -5.260554 -0.968895 0.133984 20 6 0 -4.733961 -0.399610 -2.159411 21 6 0 -3.286100 2.421701 1.449385 22 6 0 2.398955 -1.179845 2.382900 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976466 3.597021 -0.247334 26 6 0 5.120970 -0.529083 1.253708 27 6 0 4.036761 -0.265005 -0.881341 28 6 0 6.332996 -0.185581 0.687559 29 6 0 5.244092 0.079119 -1.459177 30 6 0 6.400917 0.121015 -0.675745 31 6 0 7.650902 0.474454 -1.265732 32 1 0 -1.516427 -1.984723 1.025792 33 1 0 -0.338443 1.115718 1.144988 34 1 0 -1.705061 0.377092 1.998840 35 1 0 -0.101383 -2.047772 -1.676934 36 1 0 -1.756113 -2.607132 -1.386218 37 1 0 -0.393856 -3.444490 -0.632663 38 1 0 -1.026622 1.258989 -1.300821 39 1 0 -2.679431 0.074217 -2.539689 40 1 0 -5.971773 -1.258443 0.891825 41 1 0 -5.066947 -0.258635 -3.176646 42 1 0 -3.653564 1.968093 2.354584 43 1 0 3.073662 -1.158544 3.221172 44 1 0 -3.098448 4.356334 -1.001405 45 1 0 5.086144 -0.769597 2.306656 46 1 0 3.136923 -0.299001 -1.476868 47 1 0 7.227898 -0.155380 1.291805 48 1 0 5.297854 0.316094 -2.511852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941253 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858656 7 N 5.852343 4.488275 6.284075 2.841198 1.350203 8 N 7.008622 4.511299 5.880415 4.799395 2.183568 9 N 9.328522 12.824178 15.686234 9.474867 11.222060 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883900 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141138 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785910 3.399152 5.780881 4.212627 1.338873 22 C 1.710330 5.996366 10.105831 5.029226 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066699 5.110269 6.665800 25 C 6.972073 4.996817 6.157807 4.057100 2.083985 26 C 4.692452 8.701984 12.365238 6.453815 7.744176 27 C 4.963107 8.060310 10.999996 4.866393 6.835355 28 C 6.063484 9.975024 13.459733 7.382066 8.796508 29 C 6.277297 9.418544 12.211536 6.036925 8.004996 30 C 6.748448 10.301269 13.393910 7.206390 8.916871 31 C 8.171240 11.689602 14.646405 8.435226 10.171779 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236954 3.872010 7.397241 2.524651 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092405 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648142 2.990559 5.848294 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586725 44 H 7.925314 5.990109 6.566871 4.655659 3.121571 45 H 4.421453 8.664860 12.603467 6.928721 7.922348 46 H 4.892312 7.451864 10.081771 3.977657 6.233366 47 H 6.760437 10.823895 14.448627 8.405983 9.670305 48 H 7.097880 9.900863 12.327852 6.218358 8.362508 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926578 13.013899 0.000000 10 C 3.206091 2.955353 4.401926 10.343944 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578122 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281087 4.147202 11.760146 1.526418 14 C 2.980689 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245448 12.876857 2.557954 17 C 5.434108 3.598615 4.517766 12.113397 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389745 19 C 6.826809 4.960225 4.705506 14.159711 3.846174 20 C 6.768901 4.565714 4.953677 13.457314 3.829718 21 C 6.083198 2.197313 1.321075 12.483427 3.520755 22 C 2.309340 6.452527 7.902716 7.752306 4.739247 23 C 7.345142 5.140579 5.021293 14.397182 4.310287 24 C 2.448478 6.838353 8.750743 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076880 4.057655 26 C 3.734518 7.966539 9.785648 4.820135 6.773416 27 C 2.820505 6.748552 8.843627 4.820529 5.594296 28 C 4.865263 8.865839 10.773472 3.501910 7.877765 29 C 4.201956 7.785051 9.922349 3.501764 6.885868 30 C 5.056010 8.788082 10.840023 2.586259 7.930619 31 C 6.448483 9.941457 12.019000 1.159561 9.250385 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464410 2.150590 34 H 3.977655 3.295389 3.911183 11.033744 2.194109 35 H 2.727813 5.317392 7.084552 9.207436 2.809683 36 H 4.013311 5.451974 6.765732 10.959602 2.750763 37 H 3.219196 6.383880 7.831074 10.051026 3.485416 38 H 3.790002 2.022842 4.123777 9.716362 1.926985 39 H 5.191650 3.547491 4.891102 11.394717 2.708172 40 H 7.568696 5.763565 5.187534 15.010763 4.704404 41 H 7.498562 5.172980 5.592717 13.845721 4.699414 42 H 6.386682 3.221632 2.148601 13.040647 3.915747 43 H 3.348696 7.281805 8.626859 7.722536 5.747006 44 H 7.239502 2.096557 2.144254 12.324706 4.891243 45 H 4.094885 8.304348 9.957604 5.620082 7.044966 46 H 2.438862 6.064716 8.217606 5.637023 4.838444 47 H 5.828487 9.780661 11.619497 3.483735 8.844227 48 H 4.828515 7.984454 10.186882 3.483564 7.229446 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157063 26 C 6.148078 6.641877 8.275833 6.581772 4.716047 27 C 5.193602 5.855022 7.017624 5.293060 4.109040 28 C 7.334700 7.787178 9.377775 7.640229 5.960082 29 C 6.551964 7.125535 8.283543 6.557390 5.490748 30 C 7.512256 8.002912 9.385552 7.633565 6.287919 31 C 8.883956 9.332410 10.683367 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329697 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334653 6.773797 8.533727 6.910377 4.843383 46 H 4.539676 5.299249 6.185955 4.506518 3.701972 47 H 8.272091 8.666214 10.353244 8.623259 6.853544 48 H 7.011936 7.589946 8.540390 6.864727 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182262 6.836477 4.138223 4.804114 22 C 6.631672 7.218597 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715184 1.466500 9.231237 9.083482 25 C 4.525716 4.135700 7.347301 5.119575 4.766329 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091665 7.500122 2.474412 9.379041 8.864375 28 C 10.282300 10.051874 3.768529 11.633160 11.429286 29 C 9.407512 8.662795 3.750553 10.676332 10.014042 30 C 10.429314 9.877555 4.258803 11.740250 11.245347 31 C 11.772178 11.092169 5.685481 13.067064 12.447790 32 H 2.762476 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940647 36 H 3.381486 2.936557 5.318356 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949351 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695438 7.065720 4.017385 5.210512 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393261 4.648680 8.085244 5.858487 5.160900 45 H 9.206334 9.448685 2.733146 10.574231 10.794308 46 H 7.338024 6.552462 2.660211 8.576784 7.901063 47 H 11.206764 11.074435 4.640932 12.568364 12.452173 48 H 9.750057 8.750490 4.615133 10.960457 10.063486 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896166 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202362 8.122370 0.000000 26 C 8.912028 3.017936 11.033320 1.399094 9.211207 27 C 8.140943 3.764919 9.692023 1.398718 8.031348 28 C 9.995263 4.397660 12.129704 2.417545 10.091986 29 C 9.311905 4.943820 10.918189 2.418290 9.023401 30 C 10.180748 5.202235 12.081990 2.792497 10.010068 31 C 11.435980 6.605466 13.346893 4.219194 11.123332 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661786 3.880025 34 H 2.642349 4.406190 5.187508 5.937280 4.126707 35 H 6.316049 4.846364 5.701782 4.825974 6.494117 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692763 5.909633 5.329515 7.510076 38 H 3.744431 5.590375 5.040450 5.599355 3.221509 39 H 4.668130 7.182935 3.363000 7.318866 4.213463 40 H 4.589900 8.502857 2.156405 9.959574 5.817653 41 H 5.635226 9.353976 2.137014 9.740750 5.274188 42 H 1.077115 6.822265 4.895850 8.238253 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440970 44 H 3.128000 8.504366 5.727430 8.732390 1.077059 45 H 9.000764 2.719393 11.276767 2.156605 9.518187 46 H 7.564417 4.027195 8.791885 2.139454 7.352841 47 H 10.826372 5.055562 13.115514 3.397028 10.980824 48 H 9.685517 5.882181 11.069352 3.398071 9.184601 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702840 5.015458 6.812541 6.246672 7.051488 34 H 6.926116 6.455715 8.163726 7.767715 8.539665 35 H 6.178030 4.575529 7.103507 5.757186 6.927188 36 H 7.653873 6.268800 8.694719 7.498276 8.630452 37 H 6.517001 5.459060 7.590389 6.699657 7.673567 38 H 6.893164 5.304373 7.759150 6.382713 7.540162 39 H 8.694831 6.926212 9.576349 7.996858 9.269800 40 H 11.122585 10.212825 12.353141 11.537413 12.547655 41 H 11.112823 9.388608 12.037280 10.458551 11.743532 42 H 9.189139 8.637073 10.351263 9.863127 10.662419 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824035 8.501905 10.603477 9.386271 10.405860 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369733 3.318823 0.000000 34 H 9.909640 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970899 2.478217 4.894753 4.821676 1.768294 38 H 8.712988 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278372 4.487961 4.651815 3.448697 40 H 13.900909 4.516142 6.118426 4.701626 6.456240 41 H 12.881487 5.765939 6.551650 6.204199 5.486982 42 H 11.963637 4.685915 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596223 5.166088 5.904497 44 H 11.431858 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834551 5.859183 6.894209 6.664319 46 H 4.584629 5.546047 4.577525 5.998539 3.685764 47 H 2.667699 8.937588 7.673771 8.976703 8.130986 48 H 2.667345 8.015180 6.766071 8.330119 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608894 2.381230 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337566 4.233710 43 H 6.830313 5.665798 6.565456 8.234397 9.341078 44 H 7.102099 8.264602 3.738403 4.569291 6.585289 45 H 7.989389 6.769419 7.382070 9.192563 11.158774 46 H 5.410868 4.803455 4.448982 5.924428 9.460422 47 H 9.689962 8.521324 8.766941 10.624887 13.251719 48 H 7.718209 7.075939 6.508045 7.980999 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468510 4.156261 9.291876 0.000000 45 H 11.550451 9.158588 2.244483 10.208133 0.000000 46 H 8.378207 8.119757 4.776442 7.796029 4.282053 47 H 13.082085 11.137542 4.688974 11.499904 2.448325 48 H 10.401988 10.321782 6.323698 9.439432 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196340515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798177258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3370 3113. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000566 -0.000003305 -0.000001918 2 9 0.000000385 -0.000003320 -0.000000924 3 9 0.000000159 0.000000008 -0.000000517 4 8 -0.000000202 0.000001335 0.000000618 5 7 -0.000000840 -0.000001772 0.000003404 6 7 0.000000199 0.000000089 -0.000001224 7 7 -0.000000658 -0.000000130 0.000003556 8 7 -0.000000828 -0.000002564 0.000005225 9 7 -0.000000492 0.000004817 0.000000407 10 6 0.000000108 -0.000000293 -0.000000028 11 6 0.000000450 -0.000000673 -0.000001814 12 6 -0.000000092 -0.000001931 0.000001327 13 6 0.000000049 -0.000000198 -0.000000051 14 6 0.000000619 0.000001037 -0.000003095 15 6 0.000000730 -0.000000924 -0.000001920 16 6 0.000000186 -0.000001782 -0.000000342 17 6 -0.000000172 0.000001410 0.000000018 18 6 0.000000118 -0.000000663 -0.000001667 19 6 0.000000307 -0.000001693 -0.000000708 20 6 -0.000000116 0.000001496 0.000000014 21 6 -0.000000722 -0.000002679 0.000003607 22 6 0.000000567 -0.000002477 -0.000001544 23 6 0.000000030 -0.000000074 -0.000000400 24 6 0.000000251 0.000000524 -0.000001022 25 6 -0.000001198 -0.000000335 0.000005244 26 6 0.000000180 -0.000000238 -0.000000980 27 6 0.000000001 0.000002366 -0.000000585 28 6 0.000000098 0.000000870 -0.000000575 29 6 -0.000000297 0.000003467 -0.000000236 30 6 -0.000000276 0.000002744 -0.000000353 31 6 -0.000000016 0.000003962 -0.000000018 32 1 0.000000613 -0.000001811 -0.000002370 33 1 -0.000000221 -0.000001613 0.000001640 34 1 0.000000026 -0.000003158 0.000000786 35 1 0.000000405 0.000002194 -0.000002572 36 1 0.000000591 0.000001329 -0.000003191 37 1 0.000000906 0.000000735 -0.000004424 38 1 -0.000000536 0.000001446 0.000001913 39 1 -0.000000249 0.000002606 0.000000464 40 1 0.000000420 -0.000002922 -0.000001016 41 1 -0.000000229 0.000002756 0.000000243 42 1 -0.000000310 -0.000004154 0.000002943 43 1 0.000000628 -0.000003410 -0.000001635 44 1 -0.000001358 0.000000414 0.000006198 45 1 0.000000416 -0.000001624 -0.000001362 46 1 -0.000000057 0.000002888 -0.000000513 47 1 0.000000189 0.000000352 -0.000000708 48 1 -0.000000329 0.000004899 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000057 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= 5.91D-12 DEPred=-4.11D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.98495059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 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-0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.425895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564560 2.599860 2 9 0 -3.557525 -0.954923 1.730070 3 9 0 -6.923276 -0.957168 -1.512503 4 8 0 -0.782774 0.322808 -1.210385 5 7 0 -2.190296 1.985958 0.815377 6 7 0 1.565136 -1.041410 0.233809 7 7 0 -1.982439 2.729204 -0.292517 8 7 0 -3.806067 3.454710 0.810781 9 7 0 8.666772 0.761409 -1.745559 10 6 0 -1.503943 -0.181650 -0.113381 11 6 0 -0.863047 -1.543072 0.272778 12 6 0 -1.380791 0.814001 1.059552 13 6 0 -2.968585 -0.394127 -0.487053 14 6 0 -0.774480 -2.470820 -0.935596 15 6 0 0.493387 -1.361064 0.887114 16 6 0 -3.929601 -0.772975 0.443079 17 6 0 -3.407201 -0.213544 -1.795961 18 6 0 2.658288 -0.932648 1.062064 19 6 0 -5.260554 -0.968882 0.133991 20 6 0 -4.733955 -0.399634 -2.159413 21 6 0 -3.286089 2.421716 1.449361 22 6 0 2.398957 -1.179853 2.382909 23 6 0 -5.637164 -0.774507 -1.182762 24 6 0 3.955665 -0.572923 0.480657 25 6 0 -2.976453 3.597019 -0.247370 26 6 0 5.120984 -0.529170 1.253691 27 6 0 4.036734 -0.264911 -0.881315 28 6 0 6.333006 -0.185659 0.687540 29 6 0 5.244061 0.079224 -1.459153 30 6 0 6.400905 0.121034 -0.675743 31 6 0 7.650886 0.474484 -1.265733 32 1 0 -1.516432 -1.984716 1.025812 33 1 0 -0.338436 1.115722 1.144973 34 1 0 -1.705055 0.377108 1.998835 35 1 0 -0.101387 -2.047800 -1.676913 36 1 0 -1.756118 -2.607152 -1.386192 37 1 0 -0.393863 -3.444506 -0.632627 38 1 0 -1.026616 1.258968 -1.300836 39 1 0 -2.679423 0.074180 -2.539694 40 1 0 -5.971776 -1.258416 0.891834 41 1 0 -5.066940 -0.258672 -3.176650 42 1 0 -3.653553 1.968117 2.354564 43 1 0 3.073666 -1.158548 3.221180 44 1 0 -3.098434 4.356325 -1.001447 45 1 0 5.086174 -0.769767 2.306621 46 1 0 3.136882 -0.298842 -1.476824 47 1 0 7.227923 -0.155526 1.291768 48 1 0 5.297806 0.316274 -2.511812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433285 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518764 4.240061 6.279760 0.000000 5 N 4.941269 3.369682 6.040043 2.975046 0.000000 6 N 2.557699 5.337410 8.666594 3.075625 4.858647 7 N 5.852360 4.488267 6.284073 2.841200 1.350203 8 N 7.008637 4.511288 5.880417 4.799398 2.183568 9 N 9.328522 12.824166 15.686217 9.474845 11.222024 10 C 3.786718 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119268 6.344831 2.384896 3.809207 12 C 3.543452 2.883896 6.361733 2.398230 1.445131 13 C 4.970093 2.361562 4.124093 2.411426 2.822563 14 C 3.954056 4.141142 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977166 4.290671 16 C 5.210136 1.351995 3.580547 3.719839 3.282606 17 C 6.197004 3.606263 3.605012 2.741932 3.624604 18 C 2.533484 6.251645 9.921460 4.310580 5.664617 19 C 6.520866 2.334089 2.340026 4.850394 4.315304 20 C 7.351506 4.101269 2.349992 4.127277 4.583735 21 C 5.785925 3.399141 5.780884 4.212629 1.338873 22 C 1.710330 5.996372 10.105833 5.029231 5.791438 23 C 7.462261 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625942 11.066693 5.110260 6.665789 25 C 6.972089 4.996808 6.157808 4.057103 2.083985 26 C 4.692453 8.701996 12.365242 6.453828 7.744211 27 C 4.963105 8.060287 10.999974 4.866349 6.835282 28 C 6.063485 9.975031 13.459733 7.382071 8.796530 29 C 6.277295 9.418520 12.211512 6.036883 8.004922 30 C 6.748447 10.301260 13.393897 7.206372 8.916844 31 C 8.171240 11.689590 14.646389 8.435205 10.171747 32 H 2.788484 2.392179 6.060764 3.295982 4.032943 33 H 3.236973 3.872008 7.397241 2.524650 2.072518 34 H 3.184667 2.297431 6.429590 3.339557 2.055341 35 H 4.386736 4.974616 6.910476 2.510323 5.181337 36 H 4.820726 3.960558 5.425673 3.092406 5.111954 37 H 3.909464 4.667882 7.042320 3.831150 5.900324 38 H 5.131488 4.526943 6.302909 0.971615 2.522108 39 H 6.390492 4.478951 4.486545 2.329412 3.892383 40 H 6.938887 2.573587 2.603256 5.817674 4.983111 41 H 8.298861 5.180636 2.589067 4.749568 5.408301 42 H 5.648155 2.990547 5.848298 4.863874 2.123802 43 H 2.442528 6.799821 11.062873 6.058490 6.586736 44 H 7.925331 5.990100 6.566871 4.655662 3.121571 45 H 4.421455 8.664886 12.603481 6.928752 7.922427 46 H 4.892307 7.451825 10.081738 3.977579 6.233243 47 H 6.760440 10.823911 14.448633 8.406000 9.670355 48 H 7.097878 9.900828 12.327819 6.218296 8.362398 6 7 8 9 10 6 N 0.000000 7 N 5.203829 0.000000 8 N 7.028357 2.251498 0.000000 9 N 7.589550 10.926538 13.013856 0.000000 10 C 3.206084 2.955354 4.401927 10.343926 0.000000 11 C 2.479770 4.452520 5.824829 10.010083 1.553492 12 C 3.578112 2.420345 3.594050 10.431918 1.543457 13 C 4.636081 3.281085 4.147203 11.760128 1.526418 14 C 2.980693 5.377077 6.881297 10.012021 2.539380 15 C 1.295235 4.924585 6.456222 8.845342 2.526131 16 C 5.505269 4.074039 4.245443 12.876842 2.557954 17 C 5.434102 3.598618 4.517774 12.113376 2.540567 18 C 1.375796 6.064684 7.816645 6.845031 4.389742 19 C 6.826805 4.960220 4.705501 14.159697 3.846174 20 C 6.768895 4.565716 4.953685 13.457295 3.829718 21 C 6.083189 2.197314 1.321074 12.483389 3.520755 22 C 2.309341 6.452539 7.902726 7.752306 4.739252 23 C 7.345138 5.140578 5.021295 14.397165 4.310287 24 C 2.448477 6.838342 8.750731 5.378755 5.505751 25 C 6.509423 1.320305 1.352107 12.076835 4.057657 26 C 3.734515 7.966579 9.785689 4.820135 6.773427 27 C 2.820505 6.748470 8.843545 4.820529 5.594261 28 C 4.865261 8.865865 10.773498 3.501910 7.877770 29 C 4.201955 7.784968 9.922263 3.501764 6.885834 30 C 5.056008 8.788052 10.839991 2.586259 7.930604 31 C 6.448481 9.941422 12.018961 1.159561 9.250369 32 H 3.318608 4.916929 5.905593 10.905014 2.132830 33 H 3.017784 2.715225 4.196071 9.464379 2.150590 34 H 3.977645 3.295389 3.911183 11.033719 2.194109 35 H 2.727816 5.317393 7.084553 9.207441 2.809682 36 H 4.013314 5.451976 6.765734 10.959607 2.750764 37 H 3.219202 6.383881 7.831075 10.051041 3.485416 38 H 3.789994 2.022844 4.123780 9.716332 1.926985 39 H 5.191642 3.547498 4.891114 11.394695 2.708172 40 H 7.568694 5.763558 5.187526 15.010749 4.704404 41 H 7.498556 5.172984 5.592728 13.845700 4.699414 42 H 6.386671 3.221632 2.148601 13.040612 3.915747 43 H 3.348696 7.281818 8.626870 7.722536 5.747010 44 H 7.239495 2.096557 2.144254 12.324658 4.891245 45 H 4.094880 8.304433 9.957695 5.620083 7.044994 46 H 2.438864 6.064577 8.217471 5.637023 4.838385 47 H 5.828484 9.780716 11.619556 3.483735 8.844242 48 H 4.828516 7.984327 10.186751 3.483564 7.229397 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483953 17 C 3.538367 3.649129 1.392205 3.573057 4.871373 18 C 3.659972 4.400562 5.861012 4.259168 2.213808 19 C 4.437006 4.368970 2.443186 4.850226 5.816256 20 C 4.712423 4.803994 2.431738 4.633032 6.126237 21 C 4.793226 2.523263 3.432124 5.994422 5.376800 22 C 3.901955 4.473614 6.137146 4.769673 2.429288 23 C 5.049899 5.066364 2.783885 5.155993 6.497084 24 C 4.919796 5.544045 6.993831 5.289807 3.574037 25 C 5.581898 3.464011 3.998344 6.491611 6.157064 26 C 6.148075 6.641903 8.275842 6.581754 4.716045 27 C 5.193601 5.854963 7.017594 5.293086 4.109039 28 C 7.334697 7.787193 9.377778 7.640215 5.960080 29 C 6.551962 7.125478 8.283513 6.557413 5.490747 30 C 7.512253 8.002889 9.385538 7.633569 6.287917 31 C 8.883953 9.332385 10.683351 8.931439 7.696348 32 H 1.090422 2.802205 2.632011 2.152652 2.108922 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715758 1.085484 2.893260 4.193751 3.015014 35 H 2.153177 4.161132 3.517275 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756100 3.736590 39 H 3.718162 3.897224 2.125150 3.560753 4.885659 40 H 5.153966 5.039860 3.415769 5.641037 6.465979 41 H 5.587571 5.716968 3.413997 5.323638 6.974717 42 H 4.944614 2.859106 3.758213 6.230439 5.516699 43 H 4.933421 5.329706 7.130506 5.814557 3.485213 44 H 6.436109 4.443656 4.779985 7.212143 7.011161 45 H 6.334647 6.773857 8.533749 6.910342 4.843380 46 H 4.539675 5.299150 6.185907 4.506569 3.701971 47 H 8.272088 8.666249 10.353256 8.623236 6.853543 48 H 7.011935 7.589864 8.540348 6.864765 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743558 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410684 4.182269 6.836474 4.138220 4.804121 22 C 6.631677 7.218599 1.368574 7.985628 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887892 7.715176 1.466500 9.231232 9.083474 25 C 4.525711 4.135707 7.347300 5.119571 4.766336 26 C 9.090084 9.062557 2.502876 10.451001 10.430048 27 C 8.091640 7.500092 2.474411 9.379018 8.864349 28 C 10.282305 10.051875 3.768529 11.633163 11.429285 29 C 9.407486 8.662764 3.750552 10.676308 10.014014 30 C 10.429303 9.877538 4.258802 11.740239 11.245331 31 C 11.772165 11.092151 5.685481 13.067051 12.447772 32 H 2.762477 3.830725 4.305398 3.980668 4.796937 33 H 4.117803 4.453466 3.630847 5.440120 5.704022 34 H 2.948165 4.200791 4.650996 4.234491 5.202749 35 H 4.557934 3.782469 4.044918 5.573189 4.940642 36 H 3.381488 2.936553 5.318355 4.156435 3.786624 37 H 4.560226 4.568661 4.300817 5.513719 5.517130 38 H 3.949349 2.842644 4.895405 4.994825 4.151202 39 H 3.343285 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353143 4.695444 7.065715 4.017382 5.210519 43 H 7.544021 8.250234 2.210283 8.889653 9.512396 44 H 5.393256 4.648687 8.085244 5.858481 5.160906 45 H 9.206356 9.448703 2.733146 10.574250 10.794323 46 H 7.337984 6.552415 2.660210 8.576748 7.901023 47 H 11.206777 11.074444 4.640932 12.568375 12.452180 48 H 9.750019 8.750445 4.615133 10.960422 10.063446 21 22 23 24 25 21 C 0.000000 22 C 6.794303 0.000000 23 C 4.761456 8.800998 0.000000 24 C 7.896154 2.531850 9.738068 0.000000 25 C 2.087129 7.657148 5.202363 8.122358 0.000000 26 C 8.912064 3.017939 11.033325 1.399094 9.211250 27 C 8.140869 3.764916 9.692000 1.398718 8.031263 28 C 9.995287 4.397662 12.129705 2.417545 10.092014 29 C 9.311829 4.943818 10.918164 2.418289 9.023312 30 C 10.180719 5.202235 12.081977 2.792496 10.010036 31 C 11.435946 6.605465 13.346878 4.219194 11.123292 32 H 4.767360 4.221349 4.829373 5.677517 5.908335 33 H 3.238353 3.780935 6.088337 4.661774 3.880025 34 H 2.642349 4.406195 5.187511 5.937270 4.126708 35 H 6.316050 4.846361 5.701780 4.825975 6.494119 36 H 5.972494 5.788606 4.296800 6.344106 6.424786 37 H 6.863832 4.692756 5.909632 5.329520 7.510078 38 H 3.744434 5.590383 5.040448 5.599345 3.221512 39 H 4.668140 7.182936 3.363000 7.318856 4.213476 40 H 4.589894 8.502861 2.156405 9.959570 5.817645 41 H 5.635236 9.353977 2.137014 9.740741 5.274199 42 H 1.077115 6.822272 4.895853 8.238241 3.143541 43 H 7.510267 1.076282 9.768355 2.937915 8.440983 44 H 3.128000 8.504378 5.727430 8.732379 1.077059 45 H 9.000847 2.719398 11.276782 2.156604 9.518280 46 H 7.564294 4.027190 8.791849 2.139453 7.352697 47 H 10.826424 5.055566 13.115522 3.397027 10.980885 48 H 9.685403 5.882178 11.069316 3.398071 9.184463 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782951 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798958 6.118212 8.060069 7.492607 8.367418 33 H 5.702873 5.015387 6.812560 6.246604 7.051462 34 H 6.926138 6.455664 8.163738 7.767665 8.539644 35 H 6.178012 4.575556 7.103493 5.757209 6.927191 36 H 7.653857 6.268822 8.694707 7.498296 8.630455 37 H 6.516971 5.459108 7.590368 6.699702 7.673578 38 H 6.893188 5.304311 7.759164 6.382652 7.540139 39 H 8.694835 6.926180 9.576348 7.996824 9.269782 40 H 11.122593 10.212805 12.353145 11.537392 12.547645 41 H 11.112825 9.388582 12.037278 10.458523 11.743516 42 H 9.189171 8.637004 10.351284 9.863057 10.662392 43 H 2.908375 4.307732 4.241361 5.305489 5.281464 44 H 9.824080 8.501816 10.603507 9.386177 10.405826 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862376 1.080220 3.399763 2.152103 48 H 3.863296 2.141634 3.399917 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369704 3.318824 0.000000 34 H 9.909617 2.561361 1.772647 0.000000 35 H 8.162642 3.051402 4.245834 4.686476 0.000000 36 H 9.899632 2.502526 4.719790 4.512962 1.770743 37 H 8.970913 2.478218 4.894753 4.821675 1.768294 38 H 8.712961 4.021778 2.544817 3.482210 3.454301 39 H 10.416261 4.278368 4.487962 4.651818 3.448690 40 H 13.900897 4.516143 6.118426 4.701627 6.456241 41 H 12.881468 5.765936 6.551651 6.204203 5.486976 42 H 11.963604 4.685911 3.630384 2.540570 6.708076 43 H 6.614388 5.154725 4.596235 5.166095 5.904493 44 H 11.431816 6.842610 4.767202 5.174685 7.102912 45 H 4.570297 6.834543 5.859257 6.894262 6.664286 46 H 4.584629 5.546051 4.577406 5.998455 3.685820 47 H 2.667700 8.937584 7.673813 8.976733 8.130963 48 H 2.667345 8.015184 6.765975 8.330048 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061471 4.608887 2.381232 0.000000 40 H 4.977977 6.181915 5.966543 4.938703 0.000000 41 H 4.436512 6.201551 4.705967 2.493339 4.286115 42 H 6.206980 6.988946 4.556934 5.337574 4.233704 43 H 6.830310 5.665791 6.565464 8.234399 9.341083 44 H 7.102102 8.264605 3.738407 4.569304 6.585281 45 H 7.989357 6.769359 7.382121 9.192580 11.158793 46 H 5.410911 4.803543 4.448871 5.924377 9.460389 47 H 9.689940 8.521286 8.766972 10.624894 13.251731 48 H 7.718244 7.076008 6.507952 7.980950 11.877202 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392856 7.468770 0.000000 44 H 5.468520 4.156261 9.291890 0.000000 45 H 11.550463 9.158665 2.244496 10.208229 0.000000 46 H 8.378168 8.119646 4.776435 7.795879 4.282052 47 H 13.082089 11.137591 4.688981 11.499970 2.448327 48 H 10.401948 10.321678 6.323693 9.439283 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473694 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900675 0.0620359 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4202282222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3804118929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.76D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000787 -0.000003278 -0.000002211 2 9 0.000000427 -0.000003378 -0.000000690 3 9 0.000000085 -0.000000004 -0.000000508 4 8 -0.000000269 0.000001456 0.000000663 5 7 0.000000095 -0.000001811 0.000002367 6 7 0.000000577 0.000000220 -0.000001549 7 7 -0.000001075 -0.000000167 0.000004498 8 7 -0.000001167 -0.000001627 0.000004763 9 7 -0.000000298 0.000004835 0.000000316 10 6 -0.000000109 -0.000000305 0.000000070 11 6 0.000000361 -0.000000445 -0.000001865 12 6 -0.000000321 -0.000001655 0.000001331 13 6 0.000000015 -0.000000235 -0.000000336 14 6 0.000000592 0.000000933 -0.000003140 15 6 -0.000000062 -0.000001188 -0.000001436 16 6 0.000000237 -0.000001702 -0.000000782 17 6 -0.000000036 0.000001383 0.000000393 18 6 0.000000632 -0.000000696 -0.000000897 19 6 0.000000277 -0.000001722 -0.000000645 20 6 -0.000000132 0.000001487 0.000000076 21 6 -0.000000451 -0.000003068 0.000003654 22 6 0.000000548 -0.000002403 -0.000001843 23 6 0.000000151 -0.000000040 -0.000000480 24 6 0.000000123 0.000000445 -0.000000855 25 6 -0.000001034 -0.000000916 0.000005216 26 6 0.000000281 -0.000000122 -0.000001171 27 6 -0.000000102 0.000002291 -0.000000558 28 6 0.000000033 0.000000934 -0.000000679 29 6 -0.000000094 0.000003444 -0.000000275 30 6 0.000000036 0.000002735 -0.000000175 31 6 -0.000000528 0.000003883 0.000000184 32 1 0.000000704 -0.000001821 -0.000002386 33 1 -0.000000296 -0.000001651 0.000001670 34 1 0.000000056 -0.000003195 0.000000784 35 1 0.000000436 0.000002209 -0.000002613 36 1 0.000000628 0.000001342 -0.000003174 37 1 0.000000920 0.000000701 -0.000004420 38 1 -0.000000489 0.000001408 0.000001886 39 1 -0.000000317 0.000002595 0.000000496 40 1 0.000000392 -0.000002935 -0.000001011 41 1 -0.000000249 0.000002765 0.000000231 42 1 -0.000000519 -0.000004293 0.000003383 43 1 0.000000512 -0.000003381 -0.000001801 44 1 -0.000001396 0.000000437 0.000006241 45 1 0.000000407 -0.000001575 -0.000001352 46 1 -0.000000089 0.000002853 -0.000000605 47 1 0.000000061 0.000000395 -0.000000765 48 1 -0.000000343 0.000004861 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000496 RMS 0.000000090 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= -3.23D-11 DEPred=-2.43D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-9.38703756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41578 0.58422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 -0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 -0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 0.00000 -0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 0.00000 -0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 -0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 -0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 -0.00000 0.00000 0.00064 D23 -3.13916 0.00000 -0.00000 -0.00000 -0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 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-0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.253441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564557 2.599853 2 9 0 -3.557524 -0.954941 1.730065 3 9 0 -6.923277 -0.957165 -1.512505 4 8 0 -0.782777 0.322821 -1.210381 5 7 0 -2.190301 1.985955 0.815390 6 7 0 1.565139 -1.041409 0.233803 7 7 0 -1.982444 2.729208 -0.292499 8 7 0 -3.806076 3.454703 0.810799 9 7 0 8.666783 0.761385 -1.745558 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272770 12 6 0 -1.380795 0.813998 1.059559 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935611 15 6 0 0.493388 -1.361062 0.887107 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407204 -0.213530 -1.795959 18 6 0 2.658289 -0.932645 1.062059 19 6 0 -5.260554 -0.968890 0.133987 20 6 0 -4.733958 -0.399619 -2.159412 21 6 0 -3.286096 2.421707 1.449374 22 6 0 2.398956 -1.179847 2.382904 23 6 0 -5.637166 -0.774503 -1.182764 24 6 0 3.955668 -0.572923 0.480654 25 6 0 -2.976461 3.597020 -0.247349 26 6 0 5.120977 -0.529119 1.253701 27 6 0 4.036750 -0.264966 -0.881331 28 6 0 6.333000 -0.185614 0.687551 29 6 0 5.244079 0.079162 -1.459167 30 6 0 6.400912 0.121023 -0.675744 31 6 0 7.650896 0.474466 -1.265733 32 1 0 -1.516429 -1.984720 1.025800 33 1 0 -0.338440 1.115719 1.144983 34 1 0 -1.705059 0.377099 1.998839 35 1 0 -0.101384 -2.047784 -1.676925 36 1 0 -1.756115 -2.607140 -1.386207 37 1 0 -0.393859 -3.444497 -0.632647 38 1 0 -1.026620 1.258981 -1.300826 39 1 0 -2.679427 0.074203 -2.539691 40 1 0 -5.971774 -1.258433 0.891828 41 1 0 -5.066944 -0.258649 -3.176647 42 1 0 -3.653561 1.968103 2.354575 43 1 0 3.073663 -1.158544 3.221176 44 1 0 -3.098442 4.356329 -1.001423 45 1 0 5.086157 -0.769668 2.306641 46 1 0 3.136906 -0.298935 -1.476850 47 1 0 7.227909 -0.155441 1.291789 48 1 0 5.297834 0.316168 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941259 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666596 3.075629 4.858652 7 N 5.852349 4.488273 6.284074 2.841198 1.350203 8 N 7.008628 4.511295 5.880414 4.799395 2.183568 9 N 9.328522 12.824174 15.686227 9.474858 11.222045 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141140 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210132 1.351995 3.580547 3.719840 3.282609 17 C 6.197002 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921461 4.310581 5.664618 19 C 6.520863 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785917 3.399148 5.780881 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029228 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066696 5.110265 6.665796 25 C 6.972079 4.996814 6.157806 4.057100 2.083985 26 C 4.692452 8.701990 12.365240 6.453821 7.744191 27 C 4.963106 8.060301 10.999987 4.866375 6.835325 28 C 6.063484 9.975028 13.459734 7.382068 8.796517 29 C 6.277296 9.418534 12.211526 6.036907 8.004965 30 C 6.748448 10.301266 13.393905 7.206382 8.916860 31 C 8.171240 11.689598 14.646398 8.435217 10.171766 32 H 2.788484 2.392176 6.060765 3.295982 4.032944 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960555 5.425674 3.092405 5.111954 37 H 3.909471 4.667877 7.042320 3.831150 5.900324 38 H 5.131481 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938884 2.573587 2.603255 5.817675 4.983115 41 H 8.298859 5.180637 2.589067 4.749568 5.408298 42 H 5.648148 2.990555 5.848294 4.863873 2.123803 43 H 2.442528 6.799817 11.062871 6.058487 6.586729 44 H 7.925321 5.990106 6.566870 4.655659 3.121571 45 H 4.421454 8.664871 12.603473 6.928734 7.922381 46 H 4.892310 7.451848 10.081757 3.977625 6.233315 47 H 6.760439 10.823902 14.448630 8.405990 9.670326 48 H 7.097879 9.900849 12.327838 6.218332 8.362463 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589551 10.926562 13.013882 0.000000 10 C 3.206088 2.955353 4.401926 10.343936 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431935 1.543457 13 C 4.636084 3.281086 4.147201 11.760139 1.526418 14 C 2.980691 5.377076 6.881296 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505271 4.074043 4.245446 12.876851 2.557954 17 C 5.434106 3.598616 4.517767 12.113388 2.540567 18 C 1.375796 6.064684 7.816647 6.845031 4.389744 19 C 6.826807 4.960224 4.705503 14.159705 3.846174 20 C 6.768899 4.565715 4.953678 13.457306 3.829718 21 C 6.083195 2.197313 1.321075 12.483412 3.520754 22 C 2.309340 6.452531 7.902720 7.752306 4.739249 23 C 7.345141 5.140579 5.021292 14.397175 4.310287 24 C 2.448478 6.838348 8.750739 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076862 4.057655 26 C 3.734517 7.966556 9.785666 4.820135 6.773421 27 C 2.820505 6.748518 8.843594 4.820529 5.594282 28 C 4.865262 8.865850 10.773484 3.501910 7.877767 29 C 4.201955 7.785017 9.922314 3.501764 6.885854 30 C 5.056009 8.788070 10.840011 2.586259 7.930613 31 C 6.448482 9.941442 12.018985 1.159561 9.250379 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017791 2.715225 4.196072 9.464398 2.150590 34 H 3.977651 3.295389 3.911183 11.033735 2.194109 35 H 2.727814 5.317393 7.084552 9.207437 2.809683 36 H 4.013312 5.451975 6.765731 10.959603 2.750763 37 H 3.219199 6.383880 7.831074 10.051032 3.485416 38 H 3.789999 2.022842 4.123777 9.716349 1.926985 39 H 5.191647 3.547493 4.891104 11.394708 2.708172 40 H 7.568696 5.763563 5.187530 15.010757 4.704404 41 H 7.498560 5.172981 5.592719 13.845712 4.699414 42 H 6.386678 3.221632 2.148601 13.040634 3.915747 43 H 3.348696 7.281809 8.626864 7.722536 5.747007 44 H 7.239499 2.096557 2.144254 12.324686 4.891243 45 H 4.094883 8.304383 9.957643 5.620082 7.044978 46 H 2.438863 6.064658 8.217550 5.637023 4.838419 47 H 5.828485 9.780684 11.619523 3.483735 8.844233 48 H 4.828515 7.984401 10.186828 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803993 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473609 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497085 24 C 4.919797 5.544052 6.993835 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491609 6.157063 26 C 6.148077 6.641889 8.275837 6.581764 4.716047 27 C 5.193601 5.854998 7.017612 5.293070 4.109040 28 C 7.334699 7.787185 9.377776 7.640223 5.960081 29 C 6.551963 7.125512 8.283530 6.557399 5.490748 30 C 7.512255 8.002903 9.385547 7.633566 6.287919 31 C 8.883954 9.332400 10.683361 8.931435 7.696350 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560757 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944615 2.859106 3.758212 6.230440 5.516701 43 H 4.933421 5.329701 7.130504 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773823 8.533736 6.910363 4.843382 46 H 4.539676 5.299208 6.185935 4.506539 3.701971 47 H 8.272090 8.666229 10.353249 8.623249 6.853544 48 H 7.011935 7.589913 8.540373 6.864742 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410686 4.182263 6.836476 4.138221 4.804115 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715180 1.466500 9.231235 9.083479 25 C 4.525714 4.135701 7.347300 5.119573 4.766331 26 C 9.090079 9.062554 2.502876 10.450997 10.430046 27 C 8.091655 7.500109 2.474411 9.379031 8.864364 28 C 10.282303 10.051874 3.768529 11.633161 11.429286 29 C 9.407501 8.662782 3.750552 10.676322 10.014030 30 C 10.429310 9.877548 4.258803 11.740245 11.245340 31 C 11.772173 11.092162 5.685481 13.067058 12.447783 32 H 2.762476 3.830727 4.305397 3.980668 4.796939 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202746 35 H 4.557934 3.782473 4.044918 5.573190 4.940646 36 H 3.381486 2.936556 5.318355 4.156434 3.786627 37 H 4.560223 4.568663 4.300818 5.513717 5.517132 38 H 3.949351 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353145 4.695439 7.065719 4.017383 5.210513 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393259 4.648681 8.085244 5.858484 5.160901 45 H 9.206344 9.448693 2.733146 10.574239 10.794315 46 H 7.338007 6.552442 2.660210 8.576769 7.901046 47 H 11.206770 11.074439 4.640932 12.568369 12.452176 48 H 9.750041 8.750471 4.615133 10.960442 10.063469 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761454 8.800997 0.000000 24 C 7.896162 2.531850 9.738072 0.000000 25 C 2.087128 7.657141 5.202362 8.122365 0.000000 26 C 8.912044 3.017937 11.033322 1.399094 9.211225 27 C 8.140913 3.764918 9.692014 1.398718 8.031313 28 C 9.995274 4.397661 12.129705 2.417545 10.091998 29 C 9.311875 4.943819 10.918179 2.418290 9.023364 30 C 10.180737 5.202235 12.081985 2.792497 10.010055 31 C 11.435967 6.605466 13.346887 4.219194 11.123316 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780928 6.088336 4.661782 3.880025 34 H 2.642349 4.406192 5.187508 5.937277 4.126708 35 H 6.316049 4.846362 5.701782 4.825974 6.494117 36 H 5.972492 5.788608 4.296801 6.344105 6.424783 37 H 6.863832 4.692761 5.909633 5.329517 7.510076 38 H 3.744431 5.590378 5.040450 5.599351 3.221509 39 H 4.668132 7.182935 3.363000 7.318862 4.213466 40 H 4.589897 8.502859 2.156405 9.959573 5.817650 41 H 5.635228 9.353977 2.137014 9.740746 5.274191 42 H 1.077115 6.822269 4.895850 8.238249 3.143541 43 H 7.510261 1.076282 9.768353 2.937915 8.440975 44 H 3.128000 8.504370 5.727429 8.732385 1.077059 45 H 9.000800 2.719396 11.276773 2.156605 9.518226 46 H 7.564366 4.027193 8.791870 2.139453 7.352781 47 H 10.826395 5.055564 13.115518 3.397028 10.980850 48 H 9.685470 5.882180 11.069337 3.398071 9.184543 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702854 5.015429 6.812549 6.246645 7.051478 34 H 6.926127 6.455695 8.163732 7.767696 8.539657 35 H 6.178022 4.575539 7.103501 5.757195 6.927189 36 H 7.653866 6.268808 8.694714 7.498283 8.630453 37 H 6.516989 5.459080 7.590380 6.699675 7.673572 38 H 6.893174 5.304347 7.759156 6.382688 7.540153 39 H 8.694833 6.926199 9.576348 7.996843 9.269793 40 H 11.122588 10.212816 12.353143 11.537404 12.547651 41 H 11.112824 9.388597 12.037279 10.458539 11.743525 42 H 9.189154 8.637045 10.351273 9.863099 10.662409 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824054 8.501868 10.603489 9.386232 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369722 3.318823 0.000000 34 H 9.909632 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245835 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970905 2.478217 4.894753 4.821676 1.768294 38 H 8.712977 4.021778 2.544818 3.482210 3.454302 39 H 10.416274 4.278371 4.487962 4.651815 3.448695 40 H 13.900904 4.516143 6.118426 4.701627 6.456241 41 H 12.881479 5.765938 6.551650 6.204200 5.486980 42 H 11.963625 4.685913 3.630385 2.540571 6.708077 43 H 6.614388 5.154725 4.596227 5.166091 5.904495 44 H 11.431841 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859214 6.894232 6.664305 46 H 4.584629 5.546048 4.577476 5.998505 3.685787 47 H 2.667700 8.937587 7.673789 8.976717 8.130976 48 H 2.667345 8.015181 6.766032 8.330091 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061475 4.608892 2.381230 0.000000 40 H 4.977975 6.181912 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206980 6.988947 4.556932 5.337568 4.233707 43 H 6.830312 5.665796 6.565459 8.234397 9.341080 44 H 7.102099 8.264602 3.738403 4.569294 6.585286 45 H 7.989375 6.769394 7.382091 9.192570 11.158783 46 H 5.410885 4.803492 4.448936 5.924407 9.460408 47 H 9.689953 8.521308 8.766954 10.624890 13.251724 48 H 7.718223 7.075967 6.508007 7.980979 11.877220 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468512 4.156261 9.291881 0.000000 45 H 11.550456 9.158621 2.244489 10.208173 0.000000 46 H 8.378191 8.119712 4.776439 7.795966 4.282052 47 H 13.082086 11.137564 4.688977 11.499931 2.448326 48 H 10.401971 10.321740 6.323696 9.439370 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198869547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800706265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000672 -0.000003253 -0.000002028 2 9 0.000000398 -0.000003341 -0.000000848 3 9 0.000000105 0.000000001 -0.000000528 4 8 -0.000000238 0.000001393 0.000000631 5 7 -0.000000552 -0.000001689 0.000002944 6 7 0.000000268 0.000000126 -0.000001419 7 7 -0.000000877 -0.000000224 0.000004022 8 7 -0.000000992 -0.000002142 0.000005076 9 7 -0.000000372 0.000004847 0.000000355 10 6 0.000000014 -0.000000294 0.000000024 11 6 0.000000437 -0.000000604 -0.000001821 12 6 -0.000000194 -0.000001768 0.000001340 13 6 0.000000024 -0.000000228 -0.000000132 14 6 0.000000603 0.000001008 -0.000003083 15 6 0.000000442 -0.000001044 -0.000001731 16 6 0.000000264 -0.000001736 -0.000000536 17 6 -0.000000108 0.000001400 0.000000173 18 6 0.000000327 -0.000000648 -0.000001323 19 6 0.000000275 -0.000001710 -0.000000675 20 6 -0.000000098 0.000001503 0.000000008 21 6 -0.000000510 -0.000002993 0.000003668 22 6 0.000000504 -0.000002502 -0.000001635 23 6 0.000000077 -0.000000066 -0.000000395 24 6 0.000000166 0.000000501 -0.000001023 25 6 -0.000001055 -0.000000544 0.000005141 26 6 0.000000302 -0.000000182 -0.000001025 27 6 0.000000008 0.000002358 -0.000000632 28 6 0.000000118 0.000000937 -0.000000784 29 6 -0.000000114 0.000003465 -0.000000175 30 6 -0.000000093 0.000002757 -0.000000292 31 6 -0.000000446 0.000003850 0.000000159 32 1 0.000000649 -0.000001810 -0.000002387 33 1 -0.000000260 -0.000001638 0.000001651 34 1 0.000000044 -0.000003165 0.000000780 35 1 0.000000422 0.000002204 -0.000002599 36 1 0.000000603 0.000001332 -0.000003189 37 1 0.000000916 0.000000721 -0.000004427 38 1 -0.000000505 0.000001414 0.000001901 39 1 -0.000000280 0.000002600 0.000000470 40 1 0.000000414 -0.000002926 -0.000001011 41 1 -0.000000241 0.000002758 0.000000237 42 1 -0.000000398 -0.000004195 0.000003088 43 1 0.000000602 -0.000003405 -0.000001681 44 1 -0.000001387 0.000000438 0.000006213 45 1 0.000000394 -0.000001618 -0.000001328 46 1 -0.000000083 0.000002875 -0.000000544 47 1 0.000000106 0.000000360 -0.000000728 48 1 -0.000000356 0.000004876 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000018 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= 2.41D-11 DEPred=-3.25D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 9.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.68936178D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 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0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 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0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.670989D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564558 2.599856 2 9 0 -3.557525 -0.954936 1.730066 3 9 0 -6.923277 -0.957166 -1.512505 4 8 0 -0.782776 0.322817 -1.210382 5 7 0 -2.190299 1.985956 0.815386 6 7 0 1.565138 -1.041409 0.233805 7 7 0 -1.982442 2.729206 -0.292505 8 7 0 -3.806072 3.454706 0.810793 9 7 0 8.666779 0.761393 -1.745559 10 6 0 -1.503944 -0.181647 -0.113381 11 6 0 -0.863047 -1.543071 0.272773 12 6 0 -1.380794 0.813998 1.059557 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774478 -2.470813 -0.935606 15 6 0 0.493388 -1.361063 0.887110 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407203 -0.213535 -1.795959 18 6 0 2.658289 -0.932646 1.062061 19 6 0 -5.260554 -0.968888 0.133987 20 6 0 -4.733957 -0.399624 -2.159413 21 6 0 -3.286093 2.421710 1.449370 22 6 0 2.398956 -1.179849 2.382906 23 6 0 -5.637165 -0.774505 -1.182764 24 6 0 3.955667 -0.572923 0.480655 25 6 0 -2.976458 3.597020 -0.247356 26 6 0 5.120979 -0.529136 1.253697 27 6 0 4.036744 -0.264948 -0.881326 28 6 0 6.333002 -0.185629 0.687547 29 6 0 5.244073 0.079183 -1.459163 30 6 0 6.400909 0.121027 -0.675744 31 6 0 7.650892 0.474472 -1.265733 32 1 0 -1.516430 -1.984719 1.025804 33 1 0 -0.338439 1.115720 1.144981 34 1 0 -1.705059 0.377102 1.998838 35 1 0 -0.101385 -2.047789 -1.676921 36 1 0 -1.756116 -2.607144 -1.386202 37 1 0 -0.393860 -3.444500 -0.632640 38 1 0 -1.026618 1.258976 -1.300829 39 1 0 -2.679426 0.074196 -2.539692 40 1 0 -5.971775 -1.258428 0.891829 41 1 0 -5.066942 -0.258656 -3.176648 42 1 0 -3.653558 1.968108 2.354572 43 1 0 3.073664 -1.158545 3.221177 44 1 0 -3.098439 4.356328 -1.001431 45 1 0 5.086163 -0.769700 2.306634 46 1 0 3.136898 -0.298905 -1.476842 47 1 0 7.227914 -0.155469 1.291782 48 1 0 5.297824 0.316203 -2.511828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941262 3.369687 6.040043 2.975045 0.000000 6 N 2.557699 5.337410 8.666596 3.075628 4.858650 7 N 5.852352 4.488271 6.284074 2.841198 1.350203 8 N 7.008631 4.511295 5.880416 4.799396 2.183568 9 N 9.328522 12.824171 15.686223 9.474853 11.222038 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883898 6.361733 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822564 14 C 3.954058 4.141140 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282608 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251645 9.921461 4.310581 5.664618 19 C 6.520864 2.334089 2.340026 4.850394 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785920 3.399148 5.780883 4.212628 1.338873 22 C 1.710330 5.996370 10.105832 5.029229 5.791434 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110263 6.665794 25 C 6.972082 4.996813 6.157807 4.057100 2.083985 26 C 4.692453 8.701992 12.365241 6.453823 7.744197 27 C 4.963105 8.060296 10.999983 4.866366 6.835311 28 C 6.063484 9.975029 13.459733 7.382069 8.796521 29 C 6.277296 9.418530 12.211521 6.036899 8.004951 30 C 6.748448 10.301264 13.393902 7.206378 8.916855 31 C 8.171240 11.689595 14.646395 8.435213 10.171759 32 H 2.788484 2.392177 6.060765 3.295982 4.032944 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184663 2.297432 6.429588 3.339557 2.055341 35 H 4.386738 4.974615 6.910478 2.510323 5.181337 36 H 4.820728 3.960555 5.425673 3.092406 5.111954 37 H 3.909469 4.667878 7.042320 3.831150 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938885 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408299 42 H 5.648151 2.990554 5.848297 4.863874 2.123803 43 H 2.442528 6.799819 11.062872 6.058488 6.586731 44 H 7.925324 5.990105 6.566871 4.655660 3.121571 45 H 4.421455 8.664876 12.603476 6.928740 7.922396 46 H 4.892309 7.451841 10.081750 3.977609 6.233291 47 H 6.760439 10.823905 14.448631 8.405993 9.670335 48 H 7.097878 9.900842 12.327831 6.218320 8.362441 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589551 10.926553 13.013872 0.000000 10 C 3.206087 2.955353 4.401926 10.343933 0.000000 11 C 2.479771 4.452520 5.824829 10.010084 1.553492 12 C 3.578116 2.420345 3.594050 10.431930 1.543457 13 C 4.636083 3.281086 4.147203 11.760135 1.526418 14 C 2.980691 5.377076 6.881297 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074042 4.245446 12.876848 2.557954 17 C 5.434105 3.598617 4.517770 12.113383 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389743 19 C 6.826807 4.960223 4.705504 14.159702 3.846174 20 C 6.768898 4.565715 4.953681 13.457301 3.829718 21 C 6.083193 2.197313 1.321075 12.483404 3.520755 22 C 2.309341 6.452534 7.902722 7.752306 4.739250 23 C 7.345140 5.140579 5.021294 14.397171 4.310287 24 C 2.448477 6.838346 8.750736 5.378755 5.505754 25 C 6.509426 1.320305 1.352107 12.076851 4.057656 26 C 3.734516 7.966563 9.785673 4.820135 6.773423 27 C 2.820505 6.748502 8.843577 4.820528 5.594275 28 C 4.865261 8.865854 10.773488 3.501910 7.877768 29 C 4.201955 7.785000 9.922297 3.501764 6.885847 30 C 5.056009 8.788063 10.840004 2.586259 7.930610 31 C 6.448481 9.941435 12.018976 1.159561 9.250375 32 H 3.318607 4.916929 5.905594 10.905014 2.132830 33 H 3.017789 2.715225 4.196072 9.464392 2.150590 34 H 3.977650 3.295389 3.911183 11.033730 2.194109 35 H 2.727815 5.317393 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765732 10.959604 2.750763 37 H 3.219200 6.383880 7.831075 10.051035 3.485416 38 H 3.789997 2.022843 4.123777 9.716343 1.926985 39 H 5.191645 3.547494 4.891107 11.394702 2.708172 40 H 7.568695 5.763562 5.187530 15.010754 4.704404 41 H 7.498559 5.172982 5.592722 13.845707 4.699414 42 H 6.386676 3.221632 2.148601 13.040626 3.915747 43 H 3.348696 7.281812 8.626865 7.722536 5.747008 44 H 7.239497 2.096557 2.144254 12.324675 4.891244 45 H 4.094882 8.304399 9.957660 5.620082 7.044983 46 H 2.438863 6.064631 8.217523 5.637023 4.838408 47 H 5.828485 9.780694 11.619533 3.483735 8.844236 48 H 4.828515 7.984376 10.186802 3.483564 7.229416 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400564 5.861013 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803993 2.431738 4.633034 6.126238 21 C 4.793227 2.523263 3.432124 5.994422 5.376801 22 C 3.901955 4.473611 6.137144 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919797 5.544050 6.993833 5.289806 3.574038 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148076 6.641894 8.275839 6.581761 4.716046 27 C 5.193601 5.854987 7.017606 5.293075 4.109040 28 C 7.334698 7.787188 9.377777 7.640220 5.960081 29 C 6.551962 7.125501 8.283525 6.557403 5.490748 30 C 7.512254 8.002899 9.385544 7.633567 6.287918 31 C 8.883953 9.332395 10.683357 8.931436 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893259 4.193752 3.015016 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897223 2.125150 3.560756 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587572 5.716967 3.413997 5.323641 6.974718 42 H 4.944615 2.859106 3.758213 6.230441 5.516700 43 H 4.933421 5.329702 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011160 45 H 6.334650 6.773835 8.533740 6.910356 4.843381 46 H 4.539676 5.299189 6.185926 4.506549 3.701971 47 H 8.272089 8.666236 10.353252 8.623245 6.853543 48 H 7.011935 7.589897 8.540364 6.864750 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182266 6.836475 4.138222 4.804118 22 C 6.631675 7.218599 1.368574 7.985627 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715179 1.466500 9.231234 9.083477 25 C 4.525714 4.135703 7.347300 5.119573 4.766332 26 C 9.090081 9.062555 2.502876 10.450998 10.430046 27 C 8.091650 7.500103 2.474411 9.379027 8.864358 28 C 10.282303 10.051874 3.768529 11.633162 11.429285 29 C 9.407496 8.662776 3.750552 10.676318 10.014024 30 C 10.429307 9.877544 4.258803 11.740243 11.245337 31 C 11.772170 11.092157 5.685481 13.067055 12.447779 32 H 2.762476 3.830727 4.305397 3.980668 4.796938 33 H 4.117803 4.453466 3.630848 5.440120 5.704022 34 H 2.948164 4.200789 4.650999 4.234489 5.202747 35 H 4.557934 3.782472 4.044918 5.573189 4.940645 36 H 3.381487 2.936555 5.318355 4.156434 3.786626 37 H 4.560224 4.568663 4.300818 5.513717 5.517132 38 H 3.949350 2.842644 4.895406 4.994826 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353146 4.695441 7.065718 4.017385 5.210516 43 H 7.544019 8.250233 2.210283 8.889651 9.512395 44 H 5.393259 4.648683 8.085243 5.858484 5.160903 45 H 9.206349 9.448696 2.733146 10.574243 10.794317 46 H 7.337999 6.552433 2.660210 8.576762 7.901038 47 H 11.206773 11.074440 4.640932 12.568371 12.452177 48 H 9.750034 8.750462 4.615133 10.960436 10.063461 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761455 8.800998 0.000000 24 C 7.896159 2.531850 9.738071 0.000000 25 C 2.087129 7.657143 5.202363 8.122362 0.000000 26 C 8.912051 3.017938 11.033323 1.399094 9.211233 27 C 8.140898 3.764917 9.692009 1.398718 8.031296 28 C 9.995278 4.397662 12.129705 2.417545 10.092002 29 C 9.311859 4.943818 10.918174 2.418289 9.023346 30 C 10.180730 5.202235 12.081982 2.792496 10.010048 31 C 11.435959 6.605465 13.346883 4.219194 11.123307 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780930 6.088337 4.661780 3.880025 34 H 2.642349 4.406194 5.187509 5.937275 4.126707 35 H 6.316050 4.846362 5.701781 4.825974 6.494117 36 H 5.972493 5.788607 4.296801 6.344105 6.424784 37 H 6.863833 4.692759 5.909633 5.329518 7.510076 38 H 3.744432 5.590379 5.040449 5.599349 3.221510 39 H 4.668135 7.182936 3.363000 7.318860 4.213469 40 H 4.589897 8.502860 2.156405 9.959572 5.817649 41 H 5.635231 9.353977 2.137014 9.740744 5.274193 42 H 1.077115 6.822270 4.895852 8.238246 3.143541 43 H 7.510263 1.076282 9.768354 2.937915 8.440977 44 H 3.128000 8.504372 5.727430 8.732382 1.077059 45 H 9.000815 2.719397 11.276777 2.156605 9.518244 46 H 7.564342 4.027192 8.791863 2.139453 7.352753 47 H 10.826404 5.055565 13.115519 3.397027 10.980861 48 H 9.685447 5.882179 11.069329 3.398071 9.184516 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118211 8.060070 7.492606 8.367418 33 H 5.702860 5.015415 6.812553 6.246632 7.051473 34 H 6.926131 6.455685 8.163735 7.767686 8.539653 35 H 6.178019 4.575545 7.103498 5.757199 6.927189 36 H 7.653863 6.268813 8.694711 7.498287 8.630454 37 H 6.516983 5.459089 7.590376 6.699684 7.673573 38 H 6.893178 5.304335 7.759158 6.382675 7.540148 39 H 8.694833 6.926192 9.576348 7.996836 9.269789 40 H 11.122590 10.212813 12.353144 11.537400 12.547649 41 H 11.112824 9.388592 12.037278 10.458533 11.743522 42 H 9.189160 8.637032 10.351277 9.863085 10.662403 43 H 2.908373 4.307734 4.241359 5.305490 5.281464 44 H 9.824062 8.501850 10.603494 9.386212 10.405838 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369716 3.318823 0.000000 34 H 9.909627 2.561361 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821675 1.768294 38 H 8.712971 4.021778 2.544818 3.482210 3.454302 39 H 10.416269 4.278370 4.487962 4.651816 3.448693 40 H 13.900902 4.516143 6.118426 4.701627 6.456241 41 H 12.881474 5.765938 6.551651 6.204200 5.486979 42 H 11.963617 4.685913 3.630384 2.540570 6.708077 43 H 6.614388 5.154725 4.596229 5.166093 5.904494 44 H 11.431831 6.842610 4.767203 5.174685 7.102910 45 H 4.570296 6.834546 5.859228 6.894243 6.664298 46 H 4.584629 5.546049 4.577453 5.998489 3.685797 47 H 2.667699 8.937586 7.673797 8.976723 8.130971 48 H 2.667345 8.015182 6.766014 8.330077 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061474 4.608890 2.381230 0.000000 40 H 4.977976 6.181913 5.966544 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556933 5.337570 4.233708 43 H 6.830312 5.665794 6.565460 8.234398 9.341082 44 H 7.102100 8.264603 3.738404 4.569297 6.585285 45 H 7.989369 6.769383 7.382101 9.192573 11.158787 46 H 5.410893 4.803508 4.448914 5.924396 9.460402 47 H 9.689948 8.521300 8.766960 10.624891 13.251727 48 H 7.718229 7.075981 6.507988 7.980969 11.877214 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392855 7.468767 0.000000 44 H 5.468514 4.156261 9.291884 0.000000 45 H 11.550459 9.158636 2.244491 10.208191 0.000000 46 H 8.378183 8.119690 4.776438 7.795936 4.282052 47 H 13.082087 11.137573 4.688978 11.499943 2.448326 48 H 10.401963 10.321719 6.323695 9.439340 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200003056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801839779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000695 -0.000003262 -0.000002063 2 9 0.000000408 -0.000003354 -0.000000795 3 9 0.000000114 0.000000002 -0.000000519 4 8 -0.000000240 0.000001389 0.000000632 5 7 -0.000000414 -0.000001719 0.000002839 6 7 0.000000342 0.000000152 -0.000001454 7 7 -0.000000887 -0.000000192 0.000004036 8 7 -0.000001014 -0.000002115 0.000005008 9 7 -0.000000337 0.000004843 0.000000338 10 6 -0.000000003 -0.000000296 0.000000026 11 6 0.000000433 -0.000000585 -0.000001850 12 6 -0.000000203 -0.000001791 0.000001339 13 6 0.000000041 -0.000000216 -0.000000168 14 6 0.000000602 0.000000994 -0.000003106 15 6 0.000000345 -0.000001072 -0.000001651 16 6 0.000000230 -0.000001731 -0.000000585 17 6 -0.000000114 0.000001399 0.000000192 18 6 0.000000404 -0.000000663 -0.000001234 19 6 0.000000269 -0.000001716 -0.000000679 20 6 -0.000000111 0.000001498 0.000000034 21 6 -0.000000589 -0.000002922 0.000003688 22 6 0.000000515 -0.000002468 -0.000001687 23 6 0.000000100 -0.000000060 -0.000000418 24 6 0.000000166 0.000000490 -0.000000959 25 6 -0.000001055 -0.000000596 0.000005215 26 6 0.000000275 -0.000000167 -0.000001038 27 6 -0.000000036 0.000002330 -0.000000617 28 6 0.000000077 0.000000949 -0.000000767 29 6 -0.000000081 0.000003449 -0.000000195 30 6 -0.000000012 0.000002769 -0.000000304 31 6 -0.000000517 0.000003847 0.000000188 32 1 0.000000650 -0.000001817 -0.000002381 33 1 -0.000000252 -0.000001635 0.000001653 34 1 0.000000044 -0.000003173 0.000000789 35 1 0.000000418 0.000002201 -0.000002591 36 1 0.000000608 0.000001334 -0.000003184 37 1 0.000000914 0.000000722 -0.000004423 38 1 -0.000000507 0.000001430 0.000001903 39 1 -0.000000284 0.000002605 0.000000474 40 1 0.000000412 -0.000002931 -0.000001012 41 1 -0.000000240 0.000002762 0.000000241 42 1 -0.000000411 -0.000004214 0.000003127 43 1 0.000000582 -0.000003402 -0.000001710 44 1 -0.000001385 0.000000430 0.000006221 45 1 0.000000391 -0.000001584 -0.000001346 46 1 -0.000000085 0.000002850 -0.000000560 47 1 0.000000101 0.000000385 -0.000000719 48 1 -0.000000358 0.000004851 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.80535096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 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1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10133 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20366 0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84489 -0.00000 0.00000 -0.00001 -0.00001 1.84487 D64 -1.29066 -0.00000 0.00000 -0.00001 -0.00001 -1.29067 D65 -2.27490 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0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.225921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564551 2.599843 2 9 0 -3.557523 -0.954963 1.730058 3 9 0 -6.923278 -0.957161 -1.512509 4 8 0 -0.782781 0.322838 -1.210376 5 7 0 -2.190309 1.985951 0.815408 6 7 0 1.565142 -1.041407 0.233794 7 7 0 -1.982453 2.729213 -0.292475 8 7 0 -3.806090 3.454693 0.810825 9 7 0 8.666800 0.761351 -1.745557 10 6 0 -1.503947 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272758 12 6 0 -1.380801 0.813994 1.059567 13 6 0 -2.968589 -0.394119 -0.487054 14 6 0 -0.774473 -2.470794 -0.935630 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407208 -0.213512 -1.795957 18 6 0 2.658291 -0.932640 1.062052 19 6 0 -5.260553 -0.968900 0.133981 20 6 0 -4.733962 -0.399601 -2.159411 21 6 0 -3.286107 2.421694 1.449393 22 6 0 2.398954 -1.179840 2.382897 23 6 0 -5.637167 -0.774499 -1.182767 24 6 0 3.955672 -0.572923 0.480649 25 6 0 -2.976474 3.597021 -0.247321 26 6 0 5.120966 -0.529052 1.253713 27 6 0 4.036771 -0.265040 -0.881351 28 6 0 6.332993 -0.185555 0.687566 29 6 0 5.244104 0.079079 -1.459186 30 6 0 6.400923 0.121006 -0.675746 31 6 0 7.650909 0.474440 -1.265733 32 1 0 -1.516425 -1.984724 1.025786 33 1 0 -0.338447 1.115717 1.144995 34 1 0 -1.705065 0.377086 1.998843 35 1 0 -0.101381 -2.047761 -1.676941 36 1 0 -1.756110 -2.607123 -1.386228 37 1 0 -0.393853 -3.444484 -0.632675 38 1 0 -1.026626 1.258998 -1.300814 39 1 0 -2.679433 0.074232 -2.539686 40 1 0 -5.971772 -1.258454 0.891820 41 1 0 -5.066949 -0.258619 -3.176645 42 1 0 -3.653571 1.968082 2.354591 43 1 0 3.073660 -1.158539 3.221170 44 1 0 -3.098457 4.356336 -1.001389 45 1 0 5.086133 -0.769536 2.306668 46 1 0 3.136939 -0.299060 -1.476884 47 1 0 7.227890 -0.155328 1.291818 48 1 0 5.297872 0.316026 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941247 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337413 8.666600 3.075635 4.858661 7 N 5.852336 4.488278 6.284075 2.841197 1.350203 8 N 7.008616 4.511302 5.880408 4.799393 2.183568 9 N 9.328522 12.824184 15.686240 9.474876 11.222076 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809207 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282612 17 C 6.196998 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251645 9.921463 4.310583 5.664621 19 C 6.520858 2.334088 2.340026 4.850395 4.315309 20 C 7.351501 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399155 5.780877 4.212626 1.338873 22 C 1.710329 5.996365 10.105830 5.029224 5.791424 23 C 7.462255 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066701 5.110272 6.665807 25 C 6.972066 4.996820 6.157804 4.057098 2.083985 26 C 4.692451 8.701981 12.365238 6.453812 7.744166 27 C 4.963108 8.060320 11.000004 4.866409 6.835385 28 C 6.063483 9.975023 13.459734 7.382065 8.796503 29 C 6.277298 9.418554 12.211545 6.036941 8.005026 30 C 6.748448 10.301274 13.393915 7.206397 8.916884 31 C 8.171240 11.689607 14.646410 8.435234 10.171794 32 H 2.788484 2.392173 6.060767 3.295982 4.032945 33 H 3.236946 3.872011 7.397240 2.524652 2.072518 34 H 3.184649 2.297434 6.429585 3.339557 2.055341 35 H 4.386742 4.974612 6.910480 2.510324 5.181338 36 H 4.820732 3.960550 5.425675 3.092404 5.111953 37 H 3.909480 4.667872 7.042320 3.831150 5.900324 38 H 5.131472 4.526947 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892373 40 H 6.938879 2.573587 2.603255 5.817675 4.983119 41 H 8.298857 5.180637 2.589067 4.749568 5.408294 42 H 5.648138 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799812 11.062868 6.058483 6.586720 44 H 7.925308 5.990112 6.566868 4.655657 3.121571 45 H 4.421453 8.664852 12.603463 6.928711 7.922322 46 H 4.892313 7.451879 10.081782 3.977686 6.233414 47 H 6.760437 10.823890 14.448625 8.405978 9.670291 48 H 7.097881 9.900877 12.327865 6.218381 8.362551 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926597 13.013921 0.000000 10 C 3.206094 2.955353 4.401924 10.343951 0.000000 11 C 2.479771 4.452520 5.824828 10.010087 1.553492 12 C 3.578127 2.420345 3.594049 10.431959 1.543457 13 C 4.636088 3.281087 4.147199 11.760153 1.526418 14 C 2.980688 5.377076 6.881294 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505274 4.074047 4.245447 12.876863 2.557954 17 C 5.434111 3.598613 4.517759 12.113404 2.540567 18 C 1.375796 6.064686 7.816651 6.845031 4.389746 19 C 6.826810 4.960226 4.705503 14.159717 3.846174 20 C 6.768904 4.565712 4.953669 13.457321 3.829719 21 C 6.083203 2.197313 1.321075 12.483446 3.520753 22 C 2.309340 6.452523 7.902714 7.752306 4.739246 23 C 7.345144 5.140579 5.021287 14.397188 4.310287 24 C 2.448478 6.838359 8.750751 5.378755 5.505762 25 C 6.509436 1.320305 1.352107 12.076901 4.057654 26 C 3.734519 7.966528 9.785638 4.820134 6.773413 27 C 2.820505 6.748585 8.843661 4.820528 5.594309 28 C 4.865264 8.865833 10.773467 3.501910 7.877764 29 C 4.201956 7.785085 9.922385 3.501764 6.885881 30 C 5.056011 8.788096 10.840040 2.586259 7.930626 31 C 6.448483 9.941474 12.019019 1.159561 9.250392 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017801 2.715225 4.196073 9.464424 2.150590 34 H 3.977659 3.295389 3.911183 11.033756 2.194109 35 H 2.727811 5.317393 7.084550 9.207432 2.809683 36 H 4.013310 5.451973 6.765728 10.959598 2.750762 37 H 3.219194 6.383880 7.831072 10.051019 3.485416 38 H 3.790005 2.022841 4.123775 9.716375 1.926985 39 H 5.191653 3.547487 4.891094 11.394725 2.708172 40 H 7.568698 5.763568 5.187533 15.010768 4.704404 41 H 7.498565 5.172977 5.592707 13.845728 4.699414 42 H 6.386687 3.221632 2.148601 13.040665 3.915747 43 H 3.348696 7.281800 8.626855 7.722536 5.747004 44 H 7.239507 2.096557 2.144254 12.324730 4.891242 45 H 4.094887 8.304319 9.957575 5.620081 7.044957 46 H 2.438861 6.064770 8.217659 5.637022 4.838466 47 H 5.828488 9.780644 11.619480 3.483735 8.844222 48 H 4.828515 7.984504 10.186935 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544062 6.993840 5.289804 3.574039 25 C 5.581895 3.464011 3.998342 6.491607 6.157062 26 C 6.148079 6.641870 8.275831 6.581778 4.716048 27 C 5.193603 5.855046 7.017635 5.293049 4.109041 28 C 7.334702 7.787175 9.377774 7.640233 5.960083 29 C 6.551964 7.125558 8.283554 6.557380 5.490749 30 C 7.512257 8.002922 9.385558 7.633562 6.287920 31 C 8.883956 9.332422 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161134 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779982 7.212138 7.011159 45 H 6.334655 6.773778 8.533719 6.910390 4.843385 46 H 4.539676 5.299287 6.185973 4.506498 3.701972 47 H 8.272092 8.666204 10.353240 8.623266 6.853545 48 H 7.011936 7.589979 8.540407 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182257 6.836480 4.138221 4.804109 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715187 1.466500 9.231239 9.083485 25 C 4.525717 4.135694 7.347303 5.119575 4.766324 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091674 7.500133 2.474412 9.379049 8.864384 28 C 10.282300 10.051875 3.768529 11.633159 11.429286 29 C 9.407522 8.662807 3.750553 10.676341 10.014053 30 C 10.429319 9.877561 4.258804 11.740255 11.245353 31 C 11.772184 11.092176 5.685481 13.067069 12.447797 32 H 2.762475 3.830729 4.305397 3.980667 4.796941 33 H 4.117804 4.453465 3.630852 5.440120 5.704020 34 H 2.948163 4.200786 4.651003 4.234488 5.202744 35 H 4.557933 3.782477 4.044918 5.573189 4.940650 36 H 3.381484 2.936559 5.318355 4.156432 3.786630 37 H 4.560220 4.568666 4.300818 5.513714 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353146 4.695433 7.065723 4.017383 5.210507 43 H 7.544014 8.250230 2.210283 8.889646 9.512392 44 H 5.393262 4.648674 8.085246 5.858486 5.160894 45 H 9.206327 9.448680 2.733147 10.574225 10.794304 46 H 7.338040 6.552479 2.660212 8.576797 7.901078 47 H 11.206761 11.074433 4.640932 12.568361 12.452171 48 H 9.750071 8.750506 4.615134 10.960470 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761450 8.800995 0.000000 24 C 7.896173 2.531850 9.738077 0.000000 25 C 2.087128 7.657132 5.202359 8.122377 0.000000 26 C 8.912018 3.017935 11.033319 1.399095 9.211195 27 C 8.140974 3.764920 9.692032 1.398718 8.031383 28 C 9.995259 4.397660 12.129705 2.417545 10.091980 29 C 9.311937 4.943820 10.918199 2.418290 9.023438 30 C 10.180763 5.202235 12.081995 2.792497 10.010085 31 C 11.435997 6.605465 13.346899 4.219194 11.123351 32 H 4.767362 4.221349 4.829375 5.677517 5.908335 33 H 3.238353 3.780919 6.088336 4.661793 3.880026 34 H 2.642349 4.406188 5.187506 5.937286 4.126707 35 H 6.316049 4.846365 5.701784 4.825973 6.494116 36 H 5.972490 5.788610 4.296802 6.344104 6.424780 37 H 6.863831 4.692767 5.909633 5.329513 7.510074 38 H 3.744430 5.590372 5.040450 5.599360 3.221507 39 H 4.668124 7.182935 3.363000 7.318869 4.213456 40 H 4.589900 8.502856 2.156405 9.959576 5.817654 41 H 5.635220 9.353976 2.137014 9.740753 5.274181 42 H 1.077115 6.822263 4.895846 8.238261 3.143541 43 H 7.510253 1.076282 9.768350 2.937915 8.440966 44 H 3.128000 8.504362 5.727427 8.732397 1.077059 45 H 9.000738 2.719392 11.276762 2.156605 9.518157 46 H 7.564464 4.027196 8.791899 2.139454 7.352896 47 H 10.826357 5.055561 13.115512 3.397027 10.980807 48 H 9.685562 5.882182 11.069365 3.398071 9.184655 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702831 5.015487 6.812537 6.246699 7.051500 34 H 6.926111 6.455736 8.163724 7.767736 8.539675 35 H 6.178036 4.575518 7.103511 5.757176 6.927185 36 H 7.653879 6.268790 8.694723 7.498267 8.630450 37 H 6.517011 5.459041 7.590396 6.699640 7.673562 38 H 6.893157 5.304397 7.759147 6.382737 7.540173 39 H 8.694830 6.926224 9.576349 7.996871 9.269807 40 H 11.122583 10.212833 12.353141 11.537422 12.547659 41 H 11.112823 9.388617 12.037281 10.458562 11.743538 42 H 9.189130 8.637101 10.351260 9.863156 10.662433 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824022 8.501941 10.603470 9.386310 10.405877 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369747 3.318822 0.000000 34 H 9.909651 2.561362 1.772647 0.000000 35 H 8.162634 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719788 4.512961 1.770743 37 H 8.970893 2.478216 4.894754 4.821676 1.768294 38 H 8.713000 4.021778 2.544818 3.482209 3.454302 39 H 10.416290 4.278374 4.487960 4.651813 3.448701 40 H 13.900914 4.516142 6.118427 4.701626 6.456240 41 H 12.881494 5.765941 6.551649 6.204197 5.486985 42 H 11.963653 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596218 5.166086 5.904497 44 H 11.431879 6.842610 4.767204 5.174685 7.102908 45 H 4.570295 6.834553 5.859158 6.894191 6.664330 46 H 4.584628 5.546045 4.577571 5.998571 3.685742 47 H 2.667699 8.937590 7.673759 8.976694 8.130993 48 H 2.667345 8.015178 6.766110 8.330148 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792656 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337561 4.233709 43 H 6.830315 5.665802 6.565452 8.234396 9.341076 44 H 7.102095 8.264600 3.738401 4.569283 6.585290 45 H 7.989400 6.769441 7.382052 9.192558 11.158769 46 H 5.410851 4.803423 4.449024 5.924447 9.460434 47 H 9.689969 8.521337 8.766932 10.624885 13.251716 48 H 7.718195 7.075912 6.508081 7.981017 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392854 7.468759 0.000000 44 H 5.468501 4.156261 9.291872 0.000000 45 H 11.550447 9.158563 2.244479 10.208101 0.000000 46 H 8.378221 8.119800 4.776445 7.796086 4.282053 47 H 13.082083 11.137529 4.688972 11.499885 2.448325 48 H 10.402003 10.321823 6.323700 9.439491 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194299991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796136713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000658 -0.000003161 -0.000001962 2 9 0.000000421 -0.000003355 -0.000000743 3 9 0.000000081 -0.000000002 -0.000000551 4 8 -0.000000232 0.000001368 0.000000638 5 7 -0.000000507 -0.000001708 0.000002915 6 7 0.000000244 0.000000136 -0.000001436 7 7 -0.000000940 -0.000000269 0.000003961 8 7 -0.000000903 -0.000002090 0.000005023 9 7 -0.000000406 0.000004857 0.000000385 10 6 -0.000000024 -0.000000271 0.000000066 11 6 0.000000498 -0.000000706 -0.000001895 12 6 -0.000000117 -0.000001829 0.000001353 13 6 0.000000093 -0.000000223 -0.000000059 14 6 0.000000588 0.000001065 -0.000003038 15 6 0.000000452 -0.000001096 -0.000001763 16 6 0.000000286 -0.000001694 -0.000000689 17 6 -0.000000169 0.000001392 0.000000114 18 6 0.000000425 -0.000000577 -0.000001322 19 6 0.000000150 -0.000001719 -0.000000748 20 6 -0.000000068 0.000001508 0.000000015 21 6 -0.000000635 -0.000002917 0.000003653 22 6 0.000000500 -0.000002565 -0.000001717 23 6 0.000000159 -0.000000069 -0.000000293 24 6 0.000000110 0.000000505 -0.000001005 25 6 -0.000001085 -0.000000522 0.000005227 26 6 0.000000216 -0.000000210 -0.000001032 27 6 -0.000000059 0.000002328 -0.000000488 28 6 0.000000115 0.000000918 -0.000000728 29 6 -0.000000186 0.000003485 -0.000000276 30 6 -0.000000098 0.000002754 -0.000000191 31 6 -0.000000246 0.000003870 0.000000035 32 1 0.000000620 -0.000001805 -0.000002379 33 1 -0.000000255 -0.000001628 0.000001644 34 1 0.000000044 -0.000003148 0.000000810 35 1 0.000000415 0.000002199 -0.000002597 36 1 0.000000602 0.000001327 -0.000003191 37 1 0.000000922 0.000000722 -0.000004429 38 1 -0.000000495 0.000001440 0.000001890 39 1 -0.000000282 0.000002597 0.000000461 40 1 0.000000437 -0.000002922 -0.000001003 41 1 -0.000000233 0.000002753 0.000000247 42 1 -0.000000403 -0.000004245 0.000003084 43 1 0.000000607 -0.000003434 -0.000001674 44 1 -0.000001388 0.000000427 0.000006225 45 1 0.000000392 -0.000001620 -0.000001344 46 1 -0.000000079 0.000002886 -0.000000558 47 1 0.000000128 0.000000355 -0.000000722 48 1 -0.000000351 0.000004891 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000030 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= 1.68D-11 DEPred=-2.23D-11 R=-7.56D-01 Trust test=-7.56D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.85833522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 -0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 D14 -2.23654 -0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 -0.00000 0.00000 0.00000 0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00001 -0.00001 -3.01606 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13917 0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 0.00000 0.00000 0.00000 0.00000 1.22959 D32 -3.00418 0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 0.00000 0.00000 -2.98631 D34 -0.83157 0.00000 0.00000 0.00000 0.00000 -0.83157 D35 1.21785 0.00000 0.00000 0.00000 0.00000 1.21785 D36 1.16971 0.00000 0.00000 0.00000 0.00000 1.16971 D37 -2.95874 -0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 0.00000 0.00000 -0.90932 D39 1.28798 -0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91573 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10133 0.00000 0.00000 0.00000 0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00000 0.00000 -1.95805 D52 -0.93765 -0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 0.00000 0.00000 2.20365 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84487 0.00000 0.00000 0.00001 0.00001 1.84488 D64 -1.29067 0.00000 0.00000 0.00001 0.00001 -1.29066 D65 -2.27491 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 0.00000 0.00000 -3.13940 D87 -3.13992 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06972 0.00000 0.00000 0.00005 0.00005 -3.06968 D90 0.07157 0.00000 0.00000 0.00005 0.00005 0.07162 D91 0.07389 0.00000 0.00000 0.00005 0.00005 0.07394 D92 -3.06800 0.00000 0.00000 0.00005 0.00005 -3.06795 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.042575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599851 2 9 0 -3.557524 -0.954944 1.730064 3 9 0 -6.923278 -0.957163 -1.512505 4 8 0 -0.782777 0.322822 -1.210381 5 7 0 -2.190301 1.985954 0.815392 6 7 0 1.565138 -1.041409 0.233801 7 7 0 -1.982444 2.729207 -0.292497 8 7 0 -3.806072 3.454706 0.810804 9 7 0 8.666784 0.761385 -1.745557 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272768 12 6 0 -1.380795 0.813996 1.059559 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774477 -2.470808 -0.935614 15 6 0 0.493388 -1.361064 0.887105 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407205 -0.213528 -1.795959 18 6 0 2.658289 -0.932646 1.062058 19 6 0 -5.260554 -0.968891 0.133986 20 6 0 -4.733959 -0.399617 -2.159412 21 6 0 -3.286094 2.421707 1.449377 22 6 0 2.398955 -1.179850 2.382903 23 6 0 -5.637166 -0.774503 -1.182764 24 6 0 3.955667 -0.572923 0.480653 25 6 0 -2.976458 3.597022 -0.247345 26 6 0 5.120974 -0.529107 1.253703 27 6 0 4.036752 -0.264979 -0.881334 28 6 0 6.332997 -0.185602 0.687554 29 6 0 5.244082 0.079150 -1.459170 30 6 0 6.400913 0.121022 -0.675744 31 6 0 7.650896 0.474466 -1.265732 32 1 0 -1.516429 -1.984722 1.025798 33 1 0 -0.338441 1.115717 1.144984 34 1 0 -1.705060 0.377097 1.998839 35 1 0 -0.101385 -2.047781 -1.676928 36 1 0 -1.756115 -2.607139 -1.386210 37 1 0 -0.393858 -3.444496 -0.632652 38 1 0 -1.026620 1.258982 -1.300825 39 1 0 -2.679429 0.074206 -2.539690 40 1 0 -5.971774 -1.258435 0.891828 41 1 0 -5.066945 -0.258645 -3.176647 42 1 0 -3.653559 1.968102 2.354578 43 1 0 3.073663 -1.158548 3.221174 44 1 0 -3.098439 4.356332 -1.001418 45 1 0 5.086152 -0.769644 2.306646 46 1 0 3.136911 -0.298957 -1.476856 47 1 0 7.227904 -0.155419 1.291795 48 1 0 5.297839 0.316146 -2.511841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941258 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075629 4.858652 7 N 5.852348 4.488274 6.284075 2.841198 1.350203 8 N 7.008627 4.511299 5.880419 4.799396 2.183568 9 N 9.328522 12.824174 15.686228 9.474859 11.222046 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921461 4.310581 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399151 5.780884 4.212627 1.338873 22 C 1.710330 5.996368 10.105831 5.029228 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066697 5.110265 6.665795 25 C 6.972078 4.996816 6.157809 4.057100 2.083985 26 C 4.692452 8.701987 12.365239 6.453818 7.744184 27 C 4.963106 8.060303 10.999989 4.866379 6.835332 28 C 6.063484 9.975025 13.459733 7.382066 8.796511 29 C 6.277296 9.418537 12.211529 6.036912 8.004972 30 C 6.748448 10.301266 13.393906 7.206383 8.916860 31 C 8.171240 11.689597 14.646399 8.435218 10.171766 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236960 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974614 6.910478 2.510322 5.181336 36 H 4.820729 3.960554 5.425674 3.092406 5.111954 37 H 3.909472 4.667878 7.042321 3.831150 5.900324 38 H 5.131480 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408298 42 H 5.648147 2.990558 5.848297 4.863874 2.123803 43 H 2.442527 6.799816 11.062870 6.058487 6.586728 44 H 7.925319 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664867 12.603471 6.928729 7.922368 46 H 4.892310 7.451853 10.081761 3.977634 6.233330 47 H 6.760438 10.823899 14.448628 8.405987 9.670316 48 H 7.097879 9.900853 12.327842 6.218339 8.362474 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589551 10.926562 13.013881 0.000000 10 C 3.206089 2.955353 4.401927 10.343937 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431936 1.543457 13 C 4.636084 3.281087 4.147204 11.760140 1.526418 14 C 2.980691 5.377076 6.881298 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245450 12.876852 2.557954 17 C 5.434106 3.598616 4.517770 12.113389 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389744 19 C 6.826808 4.960224 4.705508 14.159706 3.846174 20 C 6.768899 4.565715 4.953681 13.457307 3.829718 21 C 6.083195 2.197313 1.321075 12.483412 3.520755 22 C 2.309340 6.452530 7.902719 7.752305 4.739249 23 C 7.345141 5.140580 5.021297 14.397176 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076861 4.057656 26 C 3.734517 7.966548 9.785656 4.820134 6.773419 27 C 2.820505 6.748526 8.843601 4.820528 5.594285 28 C 4.865262 8.865843 10.773475 3.501909 7.877765 29 C 4.201955 7.785024 9.922321 3.501764 6.885858 30 C 5.056009 8.788070 10.840010 2.586259 7.930614 31 C 6.448482 9.941443 12.018983 1.159561 9.250379 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017791 2.715225 4.196071 9.464399 2.150590 34 H 3.977652 3.295389 3.911184 11.033735 2.194109 35 H 2.727815 5.317391 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765734 10.959604 2.750764 37 H 3.219198 6.383880 7.831076 10.051031 3.485416 38 H 3.789999 2.022842 4.123777 9.716350 1.926985 39 H 5.191648 3.547492 4.891106 11.394709 2.708173 40 H 7.568696 5.763564 5.187535 15.010758 4.704404 41 H 7.498560 5.172981 5.592722 13.845714 4.699414 42 H 6.386678 3.221632 2.148601 13.040634 3.915748 43 H 3.348696 7.281809 8.626862 7.722536 5.747007 44 H 7.239498 2.096557 2.144253 12.324685 4.891244 45 H 4.094884 8.304369 9.957626 5.620082 7.044974 46 H 2.438863 6.064674 8.217566 5.637022 4.838426 47 H 5.828486 9.780672 11.619509 3.483735 8.844230 48 H 4.828515 7.984414 10.186841 3.483564 7.229431 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994423 5.376801 22 C 3.901955 4.473609 6.137143 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919797 5.544052 6.993835 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148077 6.641884 8.275835 6.581767 4.716047 27 C 5.193602 5.855004 7.017615 5.293067 4.109040 28 C 7.334700 7.787181 9.377775 7.640225 5.960082 29 C 6.551963 7.125517 8.283534 6.557397 5.490748 30 C 7.512255 8.002904 9.385547 7.633567 6.287919 31 C 8.883954 9.332401 10.683361 8.931435 7.696349 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334651 6.773813 8.533732 6.910368 4.843383 46 H 4.539676 5.299220 6.185941 4.506533 3.701972 47 H 8.272090 8.666222 10.353246 8.623253 6.853544 48 H 7.011935 7.589921 8.540377 6.864738 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182265 6.836475 4.138224 4.804117 22 C 6.631674 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715181 1.466500 9.231235 9.083479 25 C 4.525717 4.135703 7.347299 5.119576 4.766333 26 C 9.090077 9.062553 2.502876 10.450995 10.430044 27 C 8.091657 7.500113 2.474411 9.379034 8.864367 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407504 8.662785 3.750553 10.676325 10.014033 30 C 10.429310 9.877549 4.258803 11.740246 11.245342 31 C 11.772173 11.092163 5.685481 13.067059 12.447784 32 H 2.762476 3.830727 4.305397 3.980668 4.796939 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202746 35 H 4.557933 3.782472 4.044919 5.573189 4.940645 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353148 4.695440 7.065718 4.017386 5.210515 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393262 4.648683 8.085242 5.858488 5.160904 45 H 9.206340 9.448690 2.733146 10.574236 10.794312 46 H 7.338012 6.552448 2.660211 8.576773 7.901051 47 H 11.206767 11.074437 4.640931 12.568367 12.452174 48 H 9.750045 8.750476 4.615133 10.960446 10.063474 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896161 2.531850 9.738072 0.000000 25 C 2.087128 7.657139 5.202365 8.122364 0.000000 26 C 8.912036 3.017937 11.033321 1.399094 9.211215 27 C 8.140920 3.764918 9.692016 1.398718 8.031321 28 C 9.995267 4.397661 12.129704 2.417545 10.091989 29 C 9.311881 4.943819 10.918181 2.418290 9.023371 30 C 10.180736 5.202235 12.081986 2.792497 10.010054 31 C 11.435966 6.605465 13.346888 4.219194 11.123315 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780927 6.088336 4.661781 3.880025 34 H 2.642349 4.406192 5.187508 5.937277 4.126708 35 H 6.316050 4.846363 5.701781 4.825975 6.494117 36 H 5.972494 5.788608 4.296802 6.344106 6.424785 37 H 6.863834 4.692761 5.909633 5.329517 7.510077 38 H 3.744432 5.590377 5.040450 5.599351 3.221509 39 H 4.668133 7.182936 3.363000 7.318863 4.213467 40 H 4.589900 8.502858 2.156405 9.959573 5.817653 41 H 5.635230 9.353977 2.137014 9.740747 5.274193 42 H 1.077115 6.822268 4.895852 8.238248 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440974 44 H 3.128000 8.504368 5.727433 8.732383 1.077059 45 H 9.000785 2.719395 11.276771 2.156605 9.518210 46 H 7.564380 4.027193 8.791875 2.139454 7.352797 47 H 10.826383 5.055563 13.115515 3.397027 10.980837 48 H 9.685481 5.882180 11.069341 3.398071 9.184557 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702848 5.015436 6.812544 6.246651 7.051478 34 H 6.926122 6.455700 8.163729 7.767700 8.539658 35 H 6.178026 4.575537 7.103504 5.757193 6.927190 36 H 7.653869 6.268806 8.694716 7.498282 8.630454 37 H 6.516993 5.459073 7.590384 6.699670 7.673570 38 H 6.893169 5.304354 7.759152 6.382694 7.540154 39 H 8.694832 6.926203 9.576348 7.996847 9.269794 40 H 11.122586 10.212819 12.353142 11.537407 12.547652 41 H 11.112823 9.388600 12.037279 10.458542 11.743527 42 H 9.189146 8.637052 10.351267 9.863105 10.662409 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824044 8.501876 10.603480 9.386239 10.405844 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369722 3.318823 0.000000 34 H 9.909632 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970904 2.478217 4.894753 4.821676 1.768294 38 H 8.712978 4.021778 2.544818 3.482210 3.454301 39 H 10.416275 4.278371 4.487962 4.651815 3.448695 40 H 13.900905 4.516142 6.118426 4.701626 6.456240 41 H 12.881480 5.765938 6.551650 6.204199 5.486980 42 H 11.963624 4.685915 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596226 5.166091 5.904496 44 H 11.431840 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834549 5.859202 6.894223 6.664311 46 H 4.584629 5.546048 4.577490 5.998515 3.685780 47 H 2.667699 8.937587 7.673781 8.976710 8.130980 48 H 2.667345 8.015181 6.766042 8.330098 5.952886 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977975 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337569 4.233710 43 H 6.830312 5.665795 6.565458 8.234398 9.341079 44 H 7.102101 8.264603 3.738403 4.569295 6.585290 45 H 7.989380 6.769403 7.382083 9.192568 11.158779 46 H 5.410880 4.803480 4.448949 5.924413 9.460412 47 H 9.689956 8.521314 8.766948 10.624888 13.251722 48 H 7.718219 7.075958 6.508017 7.980984 11.877224 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468515 4.156261 9.291880 0.000000 45 H 11.550454 9.158608 2.244487 10.208156 0.000000 46 H 8.378196 8.119725 4.776441 7.795983 4.282053 47 H 13.082085 11.137553 4.688976 11.499917 2.448326 48 H 10.401976 10.321750 6.323697 9.439384 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198145275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799982032 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000618 -0.000003330 -0.000002015 2 9 0.000000388 -0.000003331 -0.000000909 3 9 0.000000140 0.000000005 -0.000000510 4 8 -0.000000217 0.000001364 0.000000626 5 7 -0.000000704 -0.000001720 0.000003157 6 7 0.000000285 0.000000133 -0.000001311 7 7 -0.000000676 -0.000000129 0.000003800 8 7 -0.000000939 -0.000002438 0.000005198 9 7 -0.000000525 0.000004775 0.000000423 10 6 0.000000054 -0.000000306 -0.000000016 11 6 0.000000421 -0.000000599 -0.000001821 12 6 -0.000000171 -0.000001865 0.000001328 13 6 0.000000004 -0.000000212 -0.000000134 14 6 0.000000622 0.000000999 -0.000003137 15 6 0.000000568 -0.000000974 -0.000001761 16 6 0.000000190 -0.000001774 -0.000000419 17 6 -0.000000099 0.000001413 0.000000153 18 6 0.000000206 -0.000000720 -0.000001503 19 6 0.000000370 -0.000001707 -0.000000637 20 6 -0.000000135 0.000001500 0.000000011 21 6 -0.000000643 -0.000002802 0.000003663 22 6 0.000000558 -0.000002410 -0.000001573 23 6 0.000000021 -0.000000069 -0.000000462 24 6 0.000000266 0.000000511 -0.000000970 25 6 -0.000001145 -0.000000464 0.000005178 26 6 0.000000158 -0.000000182 -0.000001002 27 6 -0.000000038 0.000002313 -0.000000608 28 6 0.000000029 0.000000881 -0.000000437 29 6 -0.000000364 0.000003403 -0.000000299 30 6 -0.000000288 0.000002716 -0.000000316 31 6 0.000000162 0.000004055 -0.000000110 32 1 0.000000639 -0.000001819 -0.000002375 33 1 -0.000000232 -0.000001624 0.000001651 34 1 0.000000037 -0.000003169 0.000000764 35 1 0.000000405 0.000002193 -0.000002568 36 1 0.000000602 0.000001336 -0.000003182 37 1 0.000000905 0.000000732 -0.000004419 38 1 -0.000000525 0.000001439 0.000001912 39 1 -0.000000265 0.000002614 0.000000469 40 1 0.000000406 -0.000002933 -0.000001021 41 1 -0.000000240 0.000002766 0.000000233 42 1 -0.000000337 -0.000004148 0.000002988 43 1 0.000000598 -0.000003396 -0.000001678 44 1 -0.000001368 0.000000435 0.000006193 45 1 0.000000414 -0.000001560 -0.000001369 46 1 -0.000000042 0.000002840 -0.000000532 47 1 0.000000194 0.000000410 -0.000000702 48 1 -0.000000309 0.000004851 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000064 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= -6.68D-11 DEPred=-1.04D-11 R= 6.41D+00 Trust test= 6.41D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.36759870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28803 0.71197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 -0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 -0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 -0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 -0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 -0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 -0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12232 0.00000 -0.00000 0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21585 -0.00000 -0.00000 0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 0.00000 2.08316 A62 2.13277 -0.00000 -0.00000 0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 -0.00000 0.00000 -0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 0.00000 2.09968 A71 2.07494 -0.00000 -0.00000 -0.00000 -0.00000 2.07494 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 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-0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.964412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599845 2 9 0 -3.557523 -0.954957 1.730060 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782780 0.322832 -1.210378 5 7 0 -2.190306 1.985952 0.815403 6 7 0 1.565141 -1.041408 0.233796 7 7 0 -1.982451 2.729211 -0.292482 8 7 0 -3.806083 3.454698 0.810820 9 7 0 8.666795 0.761362 -1.745556 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272761 12 6 0 -1.380799 0.813995 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470799 -0.935626 15 6 0 0.493389 -1.361061 0.887098 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407207 -0.213517 -1.795958 18 6 0 2.658290 -0.932642 1.062053 19 6 0 -5.260554 -0.968897 0.133983 20 6 0 -4.733962 -0.399606 -2.159411 21 6 0 -3.286102 2.421699 1.449389 22 6 0 2.398955 -1.179844 2.382899 23 6 0 -5.637167 -0.774501 -1.182766 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976469 3.597022 -0.247328 26 6 0 5.120968 -0.529067 1.253711 27 6 0 4.036766 -0.265022 -0.881346 28 6 0 6.332994 -0.185568 0.687563 29 6 0 5.244097 0.079100 -1.459181 30 6 0 6.400920 0.121011 -0.675745 31 6 0 7.650905 0.474448 -1.265732 32 1 0 -1.516426 -1.984724 1.025789 33 1 0 -0.338445 1.115717 1.144991 34 1 0 -1.705063 0.377089 1.998842 35 1 0 -0.101383 -2.047767 -1.676938 36 1 0 -1.756112 -2.607129 -1.386223 37 1 0 -0.393854 -3.444487 -0.632669 38 1 0 -1.026624 1.258993 -1.300818 39 1 0 -2.679432 0.074223 -2.539688 40 1 0 -5.971773 -1.258448 0.891823 41 1 0 -5.066948 -0.258628 -3.176645 42 1 0 -3.653566 1.968089 2.354588 43 1 0 3.073661 -1.158543 3.221171 44 1 0 -3.098451 4.356336 -1.001397 45 1 0 5.086138 -0.769567 2.306662 46 1 0 3.136931 -0.299030 -1.476876 47 1 0 7.227894 -0.155354 1.291812 48 1 0 5.297863 0.316061 -2.511859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941250 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075633 4.858658 7 N 5.852340 4.488276 6.284074 2.841198 1.350203 8 N 7.008619 4.511301 5.880414 4.799395 2.183568 9 N 9.328522 12.824181 15.686237 9.474871 11.222067 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921462 4.310583 5.664620 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785908 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066700 5.110270 6.665803 25 C 6.972070 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701982 12.365238 6.453813 7.744170 27 C 4.963107 8.060315 11.000000 4.866401 6.835369 28 C 6.063483 9.975023 13.459733 7.382065 8.796504 29 C 6.277297 9.418548 12.211540 6.036933 8.005010 30 C 6.748448 10.301271 13.393912 7.206393 8.916877 31 C 8.171240 11.689604 14.646407 8.435230 10.171785 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524652 2.072518 34 H 3.184652 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111954 37 H 3.909478 4.667874 7.042321 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180637 2.589067 4.749568 5.408295 42 H 5.648140 2.990560 5.848293 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058485 6.586723 44 H 7.925311 5.990111 6.566871 4.655659 3.121571 45 H 4.421453 8.664855 12.603465 6.928716 7.922335 46 H 4.892313 7.451872 10.081776 3.977671 6.233389 47 H 6.760437 10.823892 14.448626 8.405981 9.670297 48 H 7.097881 9.900870 12.327858 6.218369 8.362529 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926586 13.013908 0.000000 10 C 3.206092 2.955353 4.401926 10.343947 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578124 2.420345 3.594050 10.431951 1.543457 13 C 4.636087 3.281087 4.147202 11.760149 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245449 12.876860 2.557954 17 C 5.434110 3.598614 4.517765 12.113400 2.540567 18 C 1.375796 6.064686 7.816648 6.845031 4.389745 19 C 6.826809 4.960225 4.705506 14.159714 3.846174 20 C 6.768902 4.565713 4.953675 13.457318 3.829718 21 C 6.083201 2.197313 1.321075 12.483435 3.520755 22 C 2.309340 6.452526 7.902715 7.752306 4.739246 23 C 7.345143 5.140579 5.021292 14.397185 4.310287 24 C 2.448478 6.838355 8.750746 5.378755 5.505760 25 C 6.509434 1.320305 1.352107 12.076889 4.057655 26 C 3.734518 7.966533 9.785642 4.820135 6.773414 27 C 2.820505 6.748567 8.843643 4.820529 5.594302 28 C 4.865264 8.865836 10.773468 3.501910 7.877764 29 C 4.201956 7.785067 9.922365 3.501764 6.885874 30 C 5.056010 8.788088 10.840030 2.586259 7.930622 31 C 6.448483 9.941465 12.019008 1.159561 9.250388 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017798 2.715225 4.196072 9.464416 2.150590 34 H 3.977656 3.295389 3.911184 11.033749 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219195 6.383880 7.831074 10.051023 3.485416 38 H 3.790003 2.022842 4.123776 9.716368 1.926985 39 H 5.191651 3.547489 4.891100 11.394721 2.708173 40 H 7.568697 5.763566 5.187535 15.010765 4.704404 41 H 7.498563 5.172978 5.592714 13.845725 4.699414 42 H 6.386684 3.221632 2.148601 13.040654 3.915747 43 H 3.348696 7.281803 8.626857 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324716 4.891243 45 H 4.094886 8.304333 9.957588 5.620082 7.044961 46 H 2.438862 6.064742 8.217632 5.637022 4.838455 47 H 5.828487 9.780652 11.619487 3.483735 8.844224 48 H 4.828515 7.984478 10.186907 3.483564 7.229455 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993838 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641873 8.275832 6.581775 4.716048 27 C 5.193602 5.855033 7.017629 5.293055 4.109041 28 C 7.334701 7.787176 9.377774 7.640231 5.960082 29 C 6.551964 7.125545 8.283548 6.557385 5.490749 30 C 7.512257 8.002916 9.385555 7.633564 6.287920 31 C 8.883956 9.332415 10.683370 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773787 8.533723 6.910383 4.843384 46 H 4.539676 5.299267 6.185964 4.506509 3.701972 47 H 8.272092 8.666208 10.353242 8.623263 6.853545 48 H 7.011936 7.589962 8.540398 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182261 6.836478 4.138223 4.804113 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083483 25 C 4.525717 4.135698 7.347302 5.119576 4.766328 26 C 9.090073 9.062551 2.502876 10.450992 10.430043 27 C 8.091669 7.500127 2.474412 9.379045 8.864379 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407516 8.662801 3.750553 10.676336 10.014047 30 C 10.429317 9.877558 4.258803 11.740252 11.245350 31 C 11.772181 11.092173 5.685481 13.067066 12.447794 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651002 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065721 4.017384 5.210511 43 H 7.544014 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648679 8.085245 5.858488 5.160899 45 H 9.206331 9.448682 2.733147 10.574228 10.794306 46 H 7.338032 6.552470 2.660212 8.576790 7.901070 47 H 11.206762 11.074434 4.640932 12.568362 12.452172 48 H 9.750063 8.750498 4.615133 10.960463 10.063493 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896169 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202362 8.122373 0.000000 26 C 8.912022 3.017935 11.033319 1.399095 9.211200 27 C 8.140957 3.764919 9.692028 1.398718 8.031365 28 C 9.995260 4.397660 12.129704 2.417545 10.091982 29 C 9.311920 4.943820 10.918194 2.418290 9.023418 30 C 10.180754 5.202235 12.081993 2.792497 10.010075 31 C 11.435987 6.605465 13.346896 4.219194 11.123340 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661789 3.880025 34 H 2.642349 4.406189 5.187507 5.937283 4.126707 35 H 6.316049 4.846365 5.701782 4.825974 6.494116 36 H 5.972492 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692764 5.909633 5.329514 7.510076 38 H 3.744431 5.590374 5.040450 5.599357 3.221509 39 H 4.668128 7.182935 3.363000 7.318868 4.213461 40 H 4.589900 8.502856 2.156405 9.959575 5.817654 41 H 5.635224 9.353976 2.137014 9.740751 5.274187 42 H 1.077115 6.822264 4.895849 8.238256 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504364 5.727430 8.732393 1.077059 45 H 9.000750 2.719392 11.276764 2.156605 9.518172 46 H 7.564439 4.027196 8.791892 2.139454 7.352868 47 H 10.826363 5.055562 13.115513 3.397028 10.980814 48 H 9.685538 5.882181 11.069358 3.398071 9.184626 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702835 5.015471 6.812538 6.246684 7.051493 34 H 6.926113 6.455725 8.163724 7.767725 8.539669 35 H 6.178034 4.575524 7.103510 5.757182 6.927188 36 H 7.653876 6.268796 8.694722 7.498272 8.630452 37 H 6.517006 5.459051 7.590392 6.699648 7.673564 38 H 6.893160 5.304384 7.759149 6.382724 7.540167 39 H 8.694830 6.926218 9.576349 7.996864 9.269804 40 H 11.122583 10.212828 12.353140 11.537417 12.547657 41 H 11.112823 9.388613 12.037280 10.458556 11.743535 42 H 9.189133 8.637086 10.351260 9.863140 10.662425 43 H 2.908368 4.307737 4.241356 5.305492 5.281464 44 H 9.824028 8.501922 10.603472 9.386289 10.405867 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369739 3.318823 0.000000 34 H 9.909645 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970896 2.478217 4.894754 4.821676 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454301 39 H 10.416286 4.278372 4.487961 4.651814 3.448698 40 H 13.900911 4.516142 6.118426 4.701626 6.456240 41 H 12.881490 5.765940 6.551649 6.204198 5.486983 42 H 11.963643 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596221 5.166087 5.904497 44 H 11.431867 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859170 6.894199 6.664325 46 H 4.584629 5.546046 4.577547 5.998554 3.685754 47 H 2.667699 8.937589 7.673764 8.976697 8.130990 48 H 2.667345 8.015179 6.766089 8.330133 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337565 4.233710 43 H 6.830314 5.665799 6.565455 8.234397 9.341077 44 H 7.102098 8.264602 3.738403 4.569289 6.585290 45 H 7.989394 6.769430 7.382061 9.192561 11.158771 46 H 5.410860 4.803439 4.449002 5.924438 9.460428 47 H 9.689966 8.521330 8.766936 10.624886 13.251717 48 H 7.718203 7.075926 6.508062 7.981008 11.877239 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468508 4.156261 9.291875 0.000000 45 H 11.550449 9.158575 2.244481 10.208116 0.000000 46 H 8.378214 8.119778 4.776443 7.796056 4.282053 47 H 13.082084 11.137534 4.688973 11.499893 2.448325 48 H 10.401996 10.321801 6.323699 9.439460 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195215404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797052150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1259. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000689 -0.000003241 -0.000002052 2 9 0.000000414 -0.000003350 -0.000000774 3 9 0.000000104 0.000000001 -0.000000527 4 8 -0.000000239 0.000001397 0.000000634 5 7 -0.000000401 -0.000001719 0.000002813 6 7 0.000000353 0.000000168 -0.000001453 7 7 -0.000000932 -0.000000234 0.000004050 8 7 -0.000001011 -0.000002077 0.000004992 9 7 -0.000000389 0.000004841 0.000000367 10 6 -0.000000008 -0.000000279 0.000000043 11 6 0.000000449 -0.000000615 -0.000001873 12 6 -0.000000195 -0.000001790 0.000001348 13 6 0.000000060 -0.000000220 -0.000000153 14 6 0.000000599 0.000001021 -0.000003094 15 6 0.000000328 -0.000001092 -0.000001647 16 6 0.000000236 -0.000001720 -0.000000615 17 6 -0.000000129 0.000001393 0.000000175 18 6 0.000000419 -0.000000665 -0.000001249 19 6 0.000000234 -0.000001714 -0.000000696 20 6 -0.000000104 0.000001496 0.000000034 21 6 -0.000000576 -0.000002922 0.000003674 22 6 0.000000521 -0.000002472 -0.000001699 23 6 0.000000121 -0.000000059 -0.000000399 24 6 0.000000162 0.000000495 -0.000000971 25 6 -0.000001043 -0.000000590 0.000005225 26 6 0.000000232 -0.000000193 -0.000001064 27 6 -0.000000044 0.000002333 -0.000000542 28 6 0.000000083 0.000000908 -0.000000687 29 6 -0.000000177 0.000003473 -0.000000253 30 6 -0.000000111 0.000002745 -0.000000225 31 6 -0.000000297 0.000003892 0.000000078 32 1 0.000000642 -0.000001817 -0.000002375 33 1 -0.000000255 -0.000001636 0.000001651 34 1 0.000000047 -0.000003167 0.000000791 35 1 0.000000417 0.000002200 -0.000002591 36 1 0.000000603 0.000001333 -0.000003186 37 1 0.000000917 0.000000715 -0.000004420 38 1 -0.000000502 0.000001424 0.000001897 39 1 -0.000000282 0.000002597 0.000000471 40 1 0.000000418 -0.000002925 -0.000001010 41 1 -0.000000235 0.000002756 0.000000242 42 1 -0.000000414 -0.000004229 0.000003135 43 1 0.000000577 -0.000003412 -0.000001712 44 1 -0.000001389 0.000000432 0.000006218 45 1 0.000000405 -0.000001616 -0.000001354 46 1 -0.000000078 0.000002886 -0.000000558 47 1 0.000000126 0.000000356 -0.000000733 48 1 -0.000000343 0.000004894 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000024 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= 3.64D-12 DEPred=-2.96D-11 R=-1.23D-01 Trust test=-1.23D-01 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.91062552D-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: 0.75959 0.24041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 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3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.381481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599847 2 9 0 -3.557523 -0.954954 1.730061 3 9 0 -6.923279 -0.957162 -1.512506 4 8 0 -0.782779 0.322830 -1.210379 5 7 0 -2.190305 1.985953 0.815400 6 7 0 1.565140 -1.041408 0.233797 7 7 0 -1.982448 2.729210 -0.292486 8 7 0 -3.806080 3.454700 0.810816 9 7 0 8.666792 0.761368 -1.745556 10 6 0 -1.503946 -0.181643 -0.113381 11 6 0 -0.863045 -1.543068 0.272762 12 6 0 -1.380798 0.813995 1.059563 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774475 -2.470801 -0.935623 15 6 0 0.493389 -1.361062 0.887100 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407207 -0.213520 -1.795958 18 6 0 2.658290 -0.932643 1.062054 19 6 0 -5.260554 -0.968895 0.133984 20 6 0 -4.733961 -0.399609 -2.159411 21 6 0 -3.286100 2.421701 1.449386 22 6 0 2.398955 -1.179845 2.382900 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976466 3.597022 -0.247332 26 6 0 5.120969 -0.529077 1.253709 27 6 0 4.036762 -0.265012 -0.881343 28 6 0 6.332995 -0.185576 0.687561 29 6 0 5.244093 0.079112 -1.459179 30 6 0 6.400918 0.121014 -0.675745 31 6 0 7.650903 0.474453 -1.265732 32 1 0 -1.516427 -1.984724 1.025791 33 1 0 -0.338443 1.115717 1.144989 34 1 0 -1.705062 0.377091 1.998841 35 1 0 -0.101383 -2.047771 -1.676935 36 1 0 -1.756113 -2.607131 -1.386220 37 1 0 -0.393856 -3.444489 -0.632665 38 1 0 -1.026623 1.258990 -1.300819 39 1 0 -2.679432 0.074219 -2.539688 40 1 0 -5.971773 -1.258445 0.891824 41 1 0 -5.066948 -0.258632 -3.176645 42 1 0 -3.653565 1.968092 2.354585 43 1 0 3.073661 -1.158544 3.221172 44 1 0 -3.098448 4.356335 -1.001402 45 1 0 5.086141 -0.769586 2.306658 46 1 0 3.136926 -0.299013 -1.476871 47 1 0 7.227896 -0.155369 1.291808 48 1 0 5.297857 0.316082 -2.511855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941252 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858656 7 N 5.852342 4.488276 6.284075 2.841197 1.350203 8 N 7.008621 4.511301 5.880414 4.799394 2.183568 9 N 9.328522 12.824179 15.686235 9.474868 11.222061 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141138 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785910 3.399153 5.780881 4.212627 1.338873 22 C 1.710329 5.996366 10.105830 5.029226 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066699 5.110269 6.665801 25 C 6.972072 4.996818 6.157807 4.057099 2.083985 26 C 4.692452 8.701983 12.365238 6.453815 7.744173 27 C 4.963107 8.060312 10.999997 4.866395 6.835360 28 C 6.063484 9.975023 13.459733 7.382065 8.796506 29 C 6.277297 9.418545 12.211538 6.036928 8.005000 30 C 6.748448 10.301270 13.393911 7.206391 8.916872 31 C 8.171240 11.689602 14.646405 8.435227 10.171780 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524651 2.072518 34 H 3.184653 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425675 3.092405 5.111954 37 H 3.909476 4.667875 7.042321 3.831150 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408295 42 H 5.648142 2.990560 5.848293 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586724 44 H 7.925313 5.990111 6.566872 4.655658 3.121571 45 H 4.421453 8.664858 12.603467 6.928719 7.922342 46 H 4.892312 7.451867 10.081773 3.977662 6.233374 47 H 6.760437 10.823894 14.448626 8.405982 9.670302 48 H 7.097880 9.900865 12.327855 6.218361 8.362515 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926580 13.013901 0.000000 10 C 3.206091 2.955353 4.401926 10.343945 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578122 2.420345 3.594050 10.431947 1.543457 13 C 4.636086 3.281087 4.147202 11.760147 1.526418 14 C 2.980689 5.377076 6.881296 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245449 12.876858 2.557954 17 C 5.434109 3.598615 4.517765 12.113398 2.540567 18 C 1.375796 6.064685 7.816648 6.845031 4.389745 19 C 6.826809 4.960226 4.705506 14.159712 3.846174 20 C 6.768902 4.565714 4.953676 13.457315 3.829718 21 C 6.083199 2.197313 1.321075 12.483429 3.520755 22 C 2.309340 6.452526 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021293 14.397183 4.310287 24 C 2.448478 6.838353 8.750744 5.378755 5.505759 25 C 6.509432 1.320305 1.352107 12.076881 4.057655 26 C 3.734518 7.966536 9.785645 4.820135 6.773415 27 C 2.820504 6.748557 8.843633 4.820529 5.594298 28 C 4.865263 8.865837 10.773469 3.501910 7.877764 29 C 4.201955 7.785056 9.922354 3.501764 6.885870 30 C 5.056010 8.788083 10.840025 2.586259 7.930620 31 C 6.448483 9.941459 12.019001 1.159561 9.250386 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017796 2.715225 4.196072 9.464412 2.150590 34 H 3.977655 3.295389 3.911184 11.033745 2.194109 35 H 2.727813 5.317392 7.084551 9.207436 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219196 6.383880 7.831074 10.051025 3.485416 38 H 3.790002 2.022842 4.123776 9.716363 1.926985 39 H 5.191651 3.547490 4.891100 11.394719 2.708173 40 H 7.568696 5.763566 5.187535 15.010763 4.704404 41 H 7.498563 5.172979 5.592715 13.845722 4.699414 42 H 6.386682 3.221632 2.148601 13.040649 3.915747 43 H 3.348696 7.281804 8.626858 7.722536 5.747005 44 H 7.239502 2.096557 2.144253 12.324708 4.891243 45 H 4.094886 8.304341 9.957597 5.620082 7.044964 46 H 2.438862 6.064726 8.217615 5.637022 4.838448 47 H 5.828487 9.780656 11.619492 3.483735 8.844225 48 H 4.828515 7.984462 10.186890 3.483564 7.229449 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473605 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544057 6.993837 5.289805 3.574038 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148078 6.641875 8.275833 6.581773 4.716047 27 C 5.193602 5.855026 7.017625 5.293058 4.109040 28 C 7.334701 7.787177 9.377774 7.640230 5.960082 29 C 6.551964 7.125538 8.283545 6.557388 5.490748 30 C 7.512256 8.002913 9.385553 7.633565 6.287920 31 C 8.883956 9.332412 10.683368 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334653 6.773793 8.533725 6.910380 4.843384 46 H 4.539676 5.299256 6.185958 4.506514 3.701972 47 H 8.272091 8.666211 10.353243 8.623261 6.853545 48 H 7.011936 7.589952 8.540393 6.864724 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182261 6.836477 4.138223 4.804113 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715184 1.466500 9.231237 9.083482 25 C 4.525717 4.135699 7.347301 5.119576 4.766329 26 C 9.090074 9.062551 2.502876 10.450993 10.430044 27 C 8.091666 7.500123 2.474412 9.379042 8.864376 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407513 8.662797 3.750553 10.676334 10.014044 30 C 10.429315 9.877555 4.258803 11.740250 11.245348 31 C 11.772179 11.092170 5.685481 13.067064 12.447791 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948163 4.200788 4.651001 4.234488 5.202745 35 H 4.557933 3.782474 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695437 7.065720 4.017384 5.210511 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648680 8.085244 5.858488 5.160900 45 H 9.206333 9.448684 2.733147 10.574230 10.794307 46 H 7.338027 6.552465 2.660211 8.576786 7.901066 47 H 11.206763 11.074434 4.640932 12.568364 12.452173 48 H 9.750059 8.750493 4.615133 10.960459 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896167 2.531850 9.738075 0.000000 25 C 2.087128 7.657135 5.202363 8.122370 0.000000 26 C 8.912025 3.017936 11.033319 1.399095 9.211203 27 C 8.140948 3.764919 9.692025 1.398718 8.031354 28 C 9.995262 4.397660 12.129704 2.417545 10.091983 29 C 9.311910 4.943820 10.918191 2.418290 9.023406 30 C 10.180749 5.202235 12.081991 2.792497 10.010069 31 C 11.435982 6.605466 13.346894 4.219194 11.123333 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780923 6.088336 4.661787 3.880025 34 H 2.642349 4.406189 5.187507 5.937281 4.126707 35 H 6.316049 4.846364 5.701782 4.825975 6.494116 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692764 5.909633 5.329515 7.510076 38 H 3.744431 5.590374 5.040450 5.599355 3.221508 39 H 4.668129 7.182935 3.363000 7.318867 4.213462 40 H 4.589900 8.502856 2.156405 9.959574 5.817654 41 H 5.635225 9.353976 2.137014 9.740750 5.274188 42 H 1.077115 6.822265 4.895849 8.238254 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504365 5.727431 8.732390 1.077059 45 H 9.000758 2.719393 11.276766 2.156605 9.518180 46 H 7.564425 4.027195 8.791888 2.139454 7.352850 47 H 10.826368 5.055562 13.115513 3.397028 10.980819 48 H 9.685524 5.882181 11.069354 3.398071 9.184609 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702837 5.015462 6.812539 6.246676 7.051489 34 H 6.926115 6.455719 8.163725 7.767719 8.539666 35 H 6.178032 4.575527 7.103509 5.757184 6.927188 36 H 7.653875 6.268798 8.694720 7.498274 8.630452 37 H 6.517003 5.459056 7.590391 6.699654 7.673566 38 H 6.893162 5.304377 7.759149 6.382717 7.540164 39 H 8.694831 6.926215 9.576349 7.996860 9.269802 40 H 11.122584 10.212826 12.353141 11.537415 12.547656 41 H 11.112823 9.388610 12.037280 10.458553 11.743533 42 H 9.189136 8.637078 10.351262 9.863131 10.662421 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824031 8.501910 10.603473 9.386276 10.405861 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369734 3.318823 0.000000 34 H 9.909642 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970899 2.478217 4.894753 4.821676 1.768294 38 H 8.712989 4.021778 2.544818 3.482210 3.454301 39 H 10.416284 4.278372 4.487961 4.651814 3.448698 40 H 13.900910 4.516142 6.118426 4.701626 6.456240 41 H 12.881488 5.765940 6.551650 6.204198 5.486982 42 H 11.963638 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596222 5.166088 5.904497 44 H 11.431860 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859178 6.894205 6.664322 46 H 4.584629 5.546046 4.577533 5.998545 3.685760 47 H 2.667700 8.937589 7.673768 8.976701 8.130988 48 H 2.667345 8.015180 6.766078 8.330124 5.952872 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608894 2.381230 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337565 4.233710 43 H 6.830313 5.665799 6.565455 8.234397 9.341077 44 H 7.102098 8.264602 3.738402 4.569290 6.585291 45 H 7.989391 6.769424 7.382066 9.192562 11.158773 46 H 5.410865 4.803449 4.448989 5.924432 9.460424 47 H 9.689964 8.521327 8.766939 10.624887 13.251718 48 H 7.718207 7.075934 6.508051 7.981002 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468509 4.156261 9.291875 0.000000 45 H 11.550450 9.158583 2.244482 10.208125 0.000000 46 H 8.378210 8.119765 4.776443 7.796038 4.282053 47 H 13.082084 11.137539 4.688974 11.499898 2.448325 48 H 10.401991 10.321788 6.323698 9.439440 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196024605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797861351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 2 cycles NFock= 2 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 0.000000757 -0.000003215 -0.000002090 2 9 0.000000424 -0.000003367 -0.000000728 3 9 0.000000093 -0.000000003 -0.000000528 4 8 -0.000000257 0.000001417 0.000000633 5 7 -0.000000248 -0.000001648 0.000002545 6 7 0.000000447 0.000000178 -0.000001575 7 7 -0.000001037 -0.000000251 0.000004261 8 7 -0.000001111 -0.000001898 0.000004942 9 7 -0.000000406 0.000004822 0.000000380 10 6 -0.000000037 -0.000000263 0.000000060 11 6 0.000000436 -0.000000592 -0.000001902 12 6 -0.000000244 -0.000001720 0.000001362 13 6 0.000000068 -0.000000229 -0.000000202 14 6 0.000000593 0.000000997 -0.000003095 15 6 0.000000173 -0.000001139 -0.000001517 16 6 0.000000256 -0.000001708 -0.000000679 17 6 -0.000000126 0.000001393 0.000000216 18 6 0.000000536 -0.000000636 -0.000001045 19 6 0.000000208 -0.000001727 -0.000000692 20 6 -0.000000096 0.000001498 0.000000051 21 6 -0.000000521 -0.000003065 0.000003737 22 6 0.000000485 -0.000002483 -0.000001791 23 6 0.000000151 -0.000000047 -0.000000422 24 6 0.000000147 0.000000485 -0.000000945 25 6 -0.000000919 -0.000000727 0.000005167 26 6 0.000000179 -0.000000162 -0.000001107 27 6 -0.000000081 0.000002289 -0.000000492 28 6 0.000000041 0.000000901 -0.000000552 29 6 -0.000000265 0.000003439 -0.000000346 30 6 -0.000000124 0.000002722 -0.000000159 31 6 -0.000000130 0.000003953 -0.000000013 32 1 0.000000651 -0.000001820 -0.000002373 33 1 -0.000000268 -0.000001647 0.000001655 34 1 0.000000049 -0.000003178 0.000000797 35 1 0.000000427 0.000002209 -0.000002603 36 1 0.000000609 0.000001336 -0.000003183 37 1 0.000000920 0.000000713 -0.000004420 38 1 -0.000000492 0.000001412 0.000001900 39 1 -0.000000295 0.000002599 0.000000480 40 1 0.000000417 -0.000002931 -0.000001006 41 1 -0.000000238 0.000002760 0.000000246 42 1 -0.000000460 -0.000004251 0.000003205 43 1 0.000000549 -0.000003411 -0.000001749 44 1 -0.000001406 0.000000450 0.000006223 45 1 0.000000405 -0.000001578 -0.000001360 46 1 -0.000000068 0.000002861 -0.000000583 47 1 0.000000130 0.000000394 -0.000000739 48 1 -0.000000323 0.000004868 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000054 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= 2.18D-11 DEPred=-2.38D-12 R=-9.17D+00 Trust test=-9.17D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.76198126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 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2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31001 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 0.00000 0.00000 1.06427 D12 3.13143 -0.00000 0.00000 0.00000 0.00000 3.13143 D13 1.97090 0.00000 0.00000 -0.00000 -0.00000 1.97090 D14 -2.23654 0.00000 0.00000 -0.00000 -0.00000 -2.23654 D15 -0.16938 -0.00000 0.00000 -0.00000 -0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 0.00000 0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 0.00000 0.00000 -3.01606 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13132 -0.00000 0.00000 -0.00000 -0.00000 3.13132 D22 0.00064 -0.00000 0.00000 0.00000 0.00000 0.00064 D23 -3.13916 0.00000 0.00000 -0.00000 -0.00000 -3.13917 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 -0.00000 0.00000 -0.00000 -0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83157 0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 -0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 -0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95874 0.00000 0.00000 0.00000 0.00000 -2.95874 D38 -0.90932 -0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 -0.00000 0.00000 -0.00000 -0.00000 1.28798 D40 -0.79418 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89831 -0.00000 0.00000 -0.00000 -0.00000 -2.89831 D42 -2.94953 -0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25150 -0.00000 0.00000 -0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 0.00000 -0.00000 -0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91573 -0.00000 0.00000 -0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 -0.00000 0.00000 -0.00000 -0.00000 -3.03997 D49 0.10134 -0.00000 0.00000 -0.00001 -0.00001 0.10133 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95806 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 -0.00001 -0.00001 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84488 -0.00000 0.00000 -0.00002 -0.00002 1.84486 D64 -1.29066 -0.00000 0.00000 -0.00001 -0.00001 -1.29068 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27492 D66 0.87274 -0.00000 0.00000 -0.00001 -0.00001 0.87273 D67 -0.18633 -0.00000 0.00000 -0.00002 -0.00002 -0.18635 D68 2.96131 -0.00000 0.00000 -0.00001 -0.00001 2.96130 D69 0.00563 -0.00000 0.00000 -0.00000 -0.00000 0.00563 D70 3.13875 -0.00000 0.00000 -0.00000 -0.00000 3.13875 D71 -3.13569 -0.00000 0.00000 0.00000 0.00000 -3.13569 D72 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 0.00000 0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13940 -0.00000 0.00000 -0.00001 -0.00001 -3.13941 D87 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13992 D88 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06970 -0.00000 0.00000 -0.00007 -0.00007 -3.06977 D90 0.07160 -0.00000 0.00000 -0.00007 -0.00007 0.07152 D91 0.07391 -0.00000 0.00000 -0.00008 -0.00008 0.07383 D92 -3.06798 -0.00000 0.00000 -0.00008 -0.00008 -3.06805 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 -0.00000 -0.00000 -3.13958 D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00001 0.00001 3.13455 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.474882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564545 2.599834 2 9 0 -3.557521 -0.954984 1.730053 3 9 0 -6.923280 -0.957160 -1.512511 4 8 0 -0.782785 0.322853 -1.210373 5 7 0 -2.190317 1.985948 0.815423 6 7 0 1.565145 -1.041405 0.233786 7 7 0 -1.982462 2.729218 -0.292454 8 7 0 -3.806100 3.454687 0.810850 9 7 0 8.666816 0.761320 -1.745556 10 6 0 -1.503950 -0.181635 -0.113380 11 6 0 -0.863042 -1.543061 0.272747 12 6 0 -1.380806 0.813991 1.059575 13 6 0 -2.968591 -0.394116 -0.487055 14 6 0 -0.774469 -2.470780 -0.935649 15 6 0 0.493391 -1.361056 0.887086 16 6 0 -3.929601 -0.773001 0.443068 17 6 0 -3.407212 -0.213496 -1.795955 18 6 0 2.658292 -0.932636 1.062046 19 6 0 -5.260553 -0.968911 0.133977 20 6 0 -4.733966 -0.399585 -2.159410 21 6 0 -3.286116 2.421684 1.449411 22 6 0 2.398953 -1.179834 2.382891 23 6 0 -5.637169 -0.774498 -1.182769 24 6 0 3.955675 -0.572923 0.480645 25 6 0 -2.976484 3.597024 -0.247294 26 6 0 5.120957 -0.528989 1.253726 27 6 0 4.036791 -0.265107 -0.881369 28 6 0 6.332986 -0.185500 0.687580 29 6 0 5.244127 0.079003 -1.459204 30 6 0 6.400933 0.120991 -0.675747 31 6 0 7.650923 0.474416 -1.265732 32 1 0 -1.516421 -1.984729 1.025771 33 1 0 -0.338453 1.115716 1.145006 34 1 0 -1.705070 0.377075 1.998847 35 1 0 -0.101379 -2.047739 -1.676957 36 1 0 -1.756107 -2.607108 -1.386247 37 1 0 -0.393846 -3.444471 -0.632702 38 1 0 -1.026631 1.259014 -1.300802 39 1 0 -2.679439 0.074259 -2.539682 40 1 0 -5.971770 -1.258475 0.891813 41 1 0 -5.066955 -0.258594 -3.176641 42 1 0 -3.653580 1.968065 2.354606 43 1 0 3.073657 -1.158536 3.221164 44 1 0 -3.098468 4.356344 -1.001357 45 1 0 5.086111 -0.769415 2.306693 46 1 0 3.136969 -0.299173 -1.476916 47 1 0 7.227873 -0.155225 1.291845 48 1 0 5.297907 0.315897 -2.511896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433264 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941235 3.369700 6.040042 2.975043 0.000000 6 N 2.557699 5.337414 8.666603 3.075641 4.858669 7 N 5.852324 4.488284 6.284076 2.841196 1.350202 8 N 7.008605 4.511311 5.880409 4.799392 2.183569 9 N 9.328523 12.824194 15.686254 9.474894 11.222105 10 C 3.786700 2.865915 5.650499 1.406406 2.456052 11 C 2.829638 3.119261 6.344833 2.384894 3.809208 12 C 3.543421 2.883903 6.361730 2.398230 1.445130 13 C 4.970079 2.361563 4.124093 2.411427 2.822563 14 C 3.954068 4.141133 6.358592 2.807121 4.993326 15 C 1.743285 4.157569 7.805652 2.977165 4.290672 16 C 5.210120 1.351995 3.580547 3.719840 3.282615 17 C 6.196994 3.606263 3.605012 2.741933 3.624595 18 C 2.533484 6.251645 9.921465 4.310586 5.664624 19 C 6.520853 2.334088 2.340026 4.850395 4.315311 20 C 7.351497 4.101269 2.349992 4.127278 4.583727 21 C 5.785894 3.399163 5.780877 4.212625 1.338874 22 C 1.710329 5.996360 10.105828 5.029221 5.791418 23 C 7.462251 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625949 11.066705 5.110279 6.665816 25 C 6.972054 4.996827 6.157806 4.057096 2.083985 26 C 4.692450 8.701973 12.365235 6.453803 7.744142 27 C 4.963109 8.060337 11.000020 4.866441 6.835439 28 C 6.063482 9.975018 13.459734 7.382062 8.796489 29 C 6.277299 9.418571 12.211562 6.036973 8.005080 30 C 6.748449 10.301281 13.393925 7.206412 8.916906 31 C 8.171241 11.689616 14.646422 8.435251 10.171820 32 H 2.788484 2.392170 6.060767 3.295981 4.032946 33 H 3.236933 3.872012 7.397240 2.524653 2.072517 34 H 3.184639 2.297435 6.429583 3.339557 2.055341 35 H 4.386746 4.974610 6.910480 2.510324 5.181337 36 H 4.820735 3.960547 5.425675 3.092404 5.111953 37 H 3.909489 4.667868 7.042321 3.831150 5.900324 38 H 5.131463 4.526949 6.302913 0.971615 2.522104 39 H 6.390484 4.478951 4.486545 2.329412 3.892368 40 H 6.938873 2.573587 2.603255 5.817676 4.983122 41 H 8.298854 5.180637 2.589067 4.749569 5.408290 42 H 5.648128 2.990570 5.848288 4.863872 2.123804 43 H 2.442526 6.799807 11.062865 6.058480 6.586713 44 H 7.925295 5.990120 6.566871 4.655655 3.121571 45 H 4.421451 8.664833 12.603453 6.928690 7.922267 46 H 4.892317 7.451908 10.081806 3.977742 6.233504 47 H 6.760435 10.823879 14.448621 8.405967 9.670258 48 H 7.097883 9.900903 12.327890 6.218427 8.362633 6 7 8 9 10 6 N 0.000000 7 N 5.203849 0.000000 8 N 7.028380 2.251498 0.000000 9 N 7.589555 10.926629 13.013956 0.000000 10 C 3.206099 2.955353 4.401924 10.343966 0.000000 11 C 2.479772 4.452519 5.824829 10.010090 1.553492 12 C 3.578135 2.420345 3.594050 10.431981 1.543457 13 C 4.636092 3.281088 4.147199 11.760167 1.526418 14 C 2.980685 5.377075 6.881294 10.012007 2.539380 15 C 1.295235 4.924582 6.456224 8.845346 2.526131 16 C 5.505276 4.074050 4.245453 12.876875 2.557954 17 C 5.434116 3.598610 4.517755 12.113420 2.540567 18 C 1.375797 6.064688 7.816653 6.845033 4.389748 19 C 6.826812 4.960230 4.705508 14.159729 3.846174 20 C 6.768908 4.565711 4.953665 13.457337 3.829719 21 C 6.083211 2.197313 1.321075 12.483477 3.520753 22 C 2.309340 6.452515 7.902707 7.752306 4.739243 23 C 7.345147 5.140581 5.021288 14.397202 4.310287 24 C 2.448479 6.838369 8.750762 5.378756 5.505767 25 C 6.509443 1.320305 1.352107 12.076937 4.057654 26 C 3.734521 7.966501 9.785610 4.820135 6.773405 27 C 2.820504 6.748645 8.843722 4.820529 5.594335 28 C 4.865266 8.865818 10.773450 3.501910 7.877761 29 C 4.201956 7.785148 9.922449 3.501764 6.885907 30 C 5.056012 8.788121 10.840066 2.586259 7.930637 31 C 6.448485 9.941504 12.019051 1.159561 9.250406 32 H 3.318606 4.916931 5.905596 10.905015 2.132831 33 H 3.017810 2.715225 4.196073 9.464450 2.150590 34 H 3.977667 3.295388 3.911184 11.033776 2.194109 35 H 2.727810 5.317391 7.084550 9.207429 2.809683 36 H 4.013308 5.451972 6.765728 10.959595 2.750762 37 H 3.219188 6.383879 7.831073 10.051006 3.485416 38 H 3.790012 2.022839 4.123773 9.716399 1.926985 39 H 5.191659 3.547481 4.891087 11.394744 2.708173 40 H 7.568699 5.763573 5.187541 15.010779 4.704404 41 H 7.498570 5.172974 5.592701 13.845746 4.699414 42 H 6.386695 3.221632 2.148602 13.040694 3.915747 43 H 3.348695 7.281792 8.626848 7.722537 5.747000 44 H 7.239513 2.096557 2.144253 12.324768 4.891241 45 H 4.094890 8.304259 9.957510 5.620081 7.044938 46 H 2.438860 6.064872 8.217758 5.637022 4.838509 47 H 5.828490 9.780607 11.619440 3.483736 8.844212 48 H 4.828514 7.984599 10.187031 3.483565 7.229501 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890795 3.054168 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839032 4.483951 17 C 3.538372 3.649123 1.392204 3.573066 4.871377 18 C 3.659973 4.400571 5.861018 4.259169 2.213809 19 C 4.437004 4.368970 2.443186 4.850223 5.816255 20 C 4.712428 4.803989 2.431738 4.633040 6.126241 21 C 4.793228 2.523263 3.432121 5.994422 5.376803 22 C 3.901955 4.473598 6.137138 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544071 6.993845 5.289803 3.574039 25 C 5.581895 3.464010 3.998343 6.491606 6.157062 26 C 6.148081 6.641853 8.275825 6.581790 4.716049 27 C 5.193603 5.855090 7.017656 5.293030 4.109041 28 C 7.334704 7.787166 9.377772 7.640242 5.960084 29 C 6.551966 7.125601 8.283576 6.557362 5.490750 30 C 7.512259 8.002940 9.385569 7.633559 6.287922 31 C 8.883959 9.332443 10.683387 8.931426 7.696353 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715761 1.085484 2.893256 4.193753 3.015020 35 H 2.153178 4.161134 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897217 2.125150 3.560767 4.885666 40 H 5.153963 5.039862 3.415769 5.641032 6.465977 41 H 5.587577 5.716962 3.413996 5.323650 6.974722 42 H 4.944618 2.859107 3.758210 6.230442 5.516705 43 H 4.933419 5.329688 7.130497 5.814564 3.485212 44 H 6.436105 4.443655 4.779983 7.212136 7.011158 45 H 6.334658 6.773736 8.533704 6.910414 4.843387 46 H 4.539677 5.299360 6.186008 4.506461 3.701973 47 H 8.272095 8.666180 10.353232 8.623283 6.853547 48 H 7.011937 7.590041 8.540438 6.864684 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743566 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081299 2.420960 0.000000 21 C 3.410691 4.182253 6.836483 4.138225 4.804105 22 C 6.631668 7.218595 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887903 7.715193 1.466500 9.231242 9.083490 25 C 4.525721 4.135691 7.347305 5.119580 4.766321 26 C 9.090066 9.062547 2.502876 10.450986 10.430040 27 C 8.091692 7.500154 2.474412 9.379065 8.864404 28 C 10.282297 10.051875 3.768529 11.633157 11.429288 29 C 9.407541 8.662830 3.750554 10.676359 10.014074 30 C 10.429328 9.877573 4.258804 11.740263 11.245365 31 C 11.772195 11.092191 5.685482 13.067080 12.447811 32 H 2.762474 3.830731 4.305397 3.980666 4.796942 33 H 4.117804 4.453464 3.630855 5.440121 5.704020 34 H 2.948162 4.200784 4.651008 4.234486 5.202741 35 H 4.557932 3.782479 4.044919 5.573188 4.940652 36 H 3.381482 2.936561 5.318356 4.156431 3.786633 37 H 4.560218 4.568669 4.300817 5.513713 5.517138 38 H 3.949354 2.842644 4.895410 4.994830 4.151204 39 H 3.343285 1.079623 6.517489 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353149 4.695430 7.065727 4.017385 5.210503 43 H 7.544009 8.250228 2.210283 8.889642 9.512390 44 H 5.393267 4.648671 8.085247 5.858492 5.160892 45 H 9.206311 9.448667 2.733147 10.574211 10.794293 46 H 7.338069 6.552514 2.660213 8.576823 7.901108 47 H 11.206752 11.074427 4.640931 12.568354 12.452167 48 H 9.750098 8.750539 4.615134 10.960495 10.063531 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761449 8.800993 0.000000 24 C 7.896183 2.531850 9.738081 0.000000 25 C 2.087128 7.657125 5.202361 8.122387 0.000000 26 C 8.911994 3.017933 11.033315 1.399095 9.211166 27 C 8.141029 3.764921 9.692049 1.398718 8.031446 28 C 9.995245 4.397658 12.129704 2.417546 10.091962 29 C 9.311994 4.943822 10.918217 2.418290 9.023504 30 C 10.180786 5.202235 12.082006 2.792498 10.010111 31 C 11.436025 6.605466 13.346911 4.219195 11.123383 32 H 4.767365 4.221348 4.829376 5.677516 5.908336 33 H 3.238353 3.780912 6.088336 4.661804 3.880025 34 H 2.642349 4.406184 5.187504 5.937295 4.126707 35 H 6.316049 4.846368 5.701784 4.825973 6.494114 36 H 5.972490 5.788612 4.296802 6.344103 6.424779 37 H 6.863832 4.692772 5.909633 5.329508 7.510074 38 H 3.744429 5.590366 5.040452 5.599368 3.221505 39 H 4.668118 7.182934 3.363000 7.318877 4.213449 40 H 4.589905 8.502852 2.156405 9.959578 5.817661 41 H 5.635214 9.353975 2.137014 9.740759 5.274176 42 H 1.077115 6.822259 4.895845 8.238271 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440957 44 H 3.128000 8.504353 5.727429 8.732407 1.077059 45 H 9.000679 2.719388 11.276751 2.156606 9.518092 46 H 7.564554 4.027200 8.791925 2.139454 7.353001 47 H 10.826322 5.055559 13.115506 3.397028 10.980766 48 H 9.685647 5.882184 11.069392 3.398071 9.184757 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798965 6.118206 8.060074 7.492602 8.367419 33 H 5.702809 5.015539 6.812525 6.246749 7.051521 34 H 6.926096 6.455774 8.163716 7.767773 8.539691 35 H 6.178049 4.575498 7.103521 5.757159 6.927183 36 H 7.653890 6.268774 8.694732 7.498252 8.630448 37 H 6.517031 5.459005 7.590409 6.699605 7.673551 38 H 6.893142 5.304443 7.759140 6.382783 7.540192 39 H 8.694828 6.926249 9.576351 7.996897 9.269822 40 H 11.122577 10.212847 12.353138 11.537438 12.547667 41 H 11.112821 9.388637 12.037283 10.458583 11.743551 42 H 9.189108 8.637152 10.351247 9.863208 10.662455 43 H 2.908363 4.307740 4.241353 5.305495 5.281464 44 H 9.823991 8.502007 10.603451 9.386381 10.405904 45 H 1.080629 3.393986 2.125366 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369770 3.318822 0.000000 34 H 9.909670 2.561364 1.772647 0.000000 35 H 8.162631 3.051402 4.245836 4.686479 0.000000 36 H 9.899622 2.502526 4.719788 4.512961 1.770743 37 H 8.970881 2.478216 4.894754 4.821678 1.768294 38 H 8.713023 4.021778 2.544819 3.482209 3.454302 39 H 10.416307 4.278376 4.487959 4.651811 3.448706 40 H 13.900923 4.516140 6.118427 4.701625 6.456238 41 H 12.881509 5.765943 6.551648 6.204194 5.486988 42 H 11.963679 4.685918 3.630385 2.540571 6.708078 43 H 6.614388 5.154722 4.596211 5.166082 5.904500 44 H 11.431913 6.842611 4.767203 5.174684 7.102905 45 H 4.570295 6.834558 5.859107 6.894154 6.664355 46 H 4.584628 5.546042 4.577657 5.998632 3.685701 47 H 2.667700 8.937592 7.673730 8.976674 8.131010 48 H 2.667346 8.015175 6.766181 8.330201 5.952830 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061484 4.608901 2.381227 0.000000 40 H 4.977970 6.181906 5.966549 4.938703 0.000000 41 H 4.436524 6.201563 4.705966 2.493338 4.286114 42 H 6.206980 6.988950 4.556931 5.337556 4.233714 43 H 6.830316 5.665806 6.565447 8.234395 9.341072 44 H 7.102094 8.264599 3.738399 4.569276 6.585298 45 H 7.989422 6.769483 7.382016 9.192547 11.158754 46 H 5.410820 4.803358 4.449104 5.924486 9.460458 47 H 9.689984 8.521363 8.766911 10.624881 13.251708 48 H 7.718171 7.075860 6.508149 7.981054 11.877269 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392852 7.468754 0.000000 44 H 5.468497 4.156261 9.291863 0.000000 45 H 11.550439 9.158509 2.244469 10.208033 0.000000 46 H 8.378250 8.119882 4.776449 7.796196 4.282053 47 H 13.082081 11.137497 4.688967 11.499841 2.448324 48 H 10.402033 10.321900 6.323703 9.439600 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188822560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790659332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1270 577. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003218 -0.000001852 2 9 0.000000374 -0.000003309 -0.000000952 3 9 0.000000102 0.000000005 -0.000000559 4 8 -0.000000188 0.000001318 0.000000624 5 7 -0.000001119 -0.000001705 0.000003591 6 7 -0.000000058 0.000000054 -0.000001207 7 7 -0.000000621 -0.000000224 0.000003500 8 7 -0.000000700 -0.000002651 0.000005357 9 7 -0.000000487 0.000004843 0.000000419 10 6 0.000000063 -0.000000319 0.000000011 11 6 0.000000519 -0.000000758 -0.000001806 12 6 -0.000000016 -0.000001973 0.000001334 13 6 0.000000017 -0.000000219 0.000000076 14 6 0.000000616 0.000001105 -0.000003036 15 6 0.000000956 -0.000000933 -0.000002066 16 6 0.000000282 -0.000001736 -0.000000444 17 6 -0.000000141 0.000001407 0.000000025 18 6 0.000000036 -0.000000607 -0.000001819 19 6 0.000000277 -0.000001698 -0.000000710 20 6 -0.000000075 0.000001519 -0.000000066 21 6 -0.000000695 -0.000002756 0.000003592 22 6 0.000000521 -0.000002584 -0.000001441 23 6 0.000000031 -0.000000102 -0.000000260 24 6 0.000000211 0.000000550 -0.000001126 25 6 -0.000001263 -0.000000164 0.000005126 26 6 0.000000284 -0.000000242 -0.000000904 27 6 0.000000059 0.000002398 -0.000000642 28 6 0.000000193 0.000000947 -0.000000879 29 6 -0.000000099 0.000003485 -0.000000110 30 6 -0.000000247 0.000002766 -0.000000348 31 6 -0.000000271 0.000003845 0.000000087 32 1 0.000000595 -0.000001799 -0.000002383 33 1 -0.000000216 -0.000001608 0.000001633 34 1 0.000000038 -0.000003121 0.000000767 35 1 0.000000394 0.000002183 -0.000002566 36 1 0.000000592 0.000001321 -0.000003197 37 1 0.000000911 0.000000741 -0.000004434 38 1 -0.000000517 0.000001455 0.000001895 39 1 -0.000000247 0.000002607 0.000000438 40 1 0.000000437 -0.000002916 -0.000001018 41 1 -0.000000237 0.000002754 0.000000227 42 1 -0.000000267 -0.000004120 0.000002791 43 1 0.000000696 -0.000003430 -0.000001553 44 1 -0.000001361 0.000000417 0.000006200 45 1 0.000000383 -0.000001639 -0.000001308 46 1 -0.000000072 0.000002885 -0.000000495 47 1 0.000000159 0.000000342 -0.000000690 48 1 -0.000000357 0.000004887 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000086 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= 2.18D-11 DEPred=-2.47D-11 R=-8.82D-01 Trust test=-8.82D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-8.13102179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44371 0.55629 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 -0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 0.00000 -0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 -0.00000 -0.00000 1.89493 A36 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3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.835615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564552 2.599841 2 9 0 -3.557522 -0.954965 1.730058 3 9 0 -6.923280 -0.957161 -1.512507 4 8 0 -0.782782 0.322839 -1.210377 5 7 0 -2.190310 1.985951 0.815410 6 7 0 1.565142 -1.041407 0.233792 7 7 0 -1.982455 2.729214 -0.292473 8 7 0 -3.806087 3.454695 0.810832 9 7 0 8.666803 0.761349 -1.745554 10 6 0 -1.503948 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272755 12 6 0 -1.380801 0.813993 1.059567 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774473 -2.470792 -0.935635 15 6 0 0.493390 -1.361060 0.887093 16 6 0 -3.929601 -0.772993 0.443071 17 6 0 -3.407210 -0.213510 -1.795957 18 6 0 2.658290 -0.932641 1.062050 19 6 0 -5.260553 -0.968901 0.133982 20 6 0 -4.733964 -0.399600 -2.159411 21 6 0 -3.286105 2.421694 1.449398 22 6 0 2.398954 -1.179842 2.382895 23 6 0 -5.637168 -0.774500 -1.182766 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976473 3.597024 -0.247315 26 6 0 5.120963 -0.529038 1.253717 27 6 0 4.036775 -0.265054 -0.881355 28 6 0 6.332990 -0.185542 0.687570 29 6 0 5.244108 0.079065 -1.459189 30 6 0 6.400924 0.121004 -0.675745 31 6 0 7.650912 0.474438 -1.265731 32 1 0 -1.516425 -1.984726 1.025782 33 1 0 -0.338447 1.115717 1.144995 34 1 0 -1.705064 0.377084 1.998843 35 1 0 -0.101382 -2.047757 -1.676945 36 1 0 -1.756111 -2.607122 -1.386232 37 1 0 -0.393851 -3.444482 -0.632682 38 1 0 -1.026627 1.259000 -1.300813 39 1 0 -2.679435 0.074235 -2.539687 40 1 0 -5.971772 -1.258457 0.891820 41 1 0 -5.066951 -0.258617 -3.176643 42 1 0 -3.653569 1.968081 2.354595 43 1 0 3.073659 -1.158543 3.221168 44 1 0 -3.098456 4.356340 -1.001381 45 1 0 5.086127 -0.769510 2.306674 46 1 0 3.136945 -0.299084 -1.476891 47 1 0 7.227885 -0.155305 1.291825 48 1 0 5.297879 0.316001 -2.511873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852335 4.488278 6.284075 2.841197 1.350202 8 N 7.008614 4.511304 5.880415 4.799395 2.183568 9 N 9.328523 12.824185 15.686244 9.474880 11.222080 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543430 2.883901 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282612 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664621 19 C 6.520856 2.334089 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399157 5.780881 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029224 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110274 6.665807 25 C 6.972064 4.996821 6.157808 4.057099 2.083985 26 C 4.692451 8.701978 12.365236 6.453810 7.744158 27 C 4.963108 8.060322 11.000007 4.866416 6.835394 28 C 6.063483 9.975020 13.459734 7.382064 8.796497 29 C 6.277298 9.418556 12.211549 6.036948 8.005035 30 C 6.748448 10.301274 13.393917 7.206400 8.916887 31 C 8.171240 11.689608 14.646413 8.435238 10.171797 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236945 3.872010 7.397240 2.524652 2.072517 34 H 3.184647 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910479 2.510323 5.181337 36 H 4.820732 3.960551 5.425675 3.092404 5.111953 37 H 3.909481 4.667873 7.042321 3.831149 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938876 2.573587 2.603255 5.817675 4.983119 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648135 2.990564 5.848293 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058483 6.586720 44 H 7.925306 5.990114 6.566873 4.655658 3.121571 45 H 4.421452 8.664846 12.603460 6.928706 7.922308 46 H 4.892314 7.451885 10.081788 3.977697 6.233431 47 H 6.760436 10.823886 14.448623 8.405976 9.670281 48 H 7.097882 9.900882 12.327871 6.218390 8.362566 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589554 10.926602 13.013924 0.000000 10 C 3.206094 2.955353 4.401926 10.343954 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431961 1.543457 13 C 4.636089 3.281087 4.147202 11.760156 1.526418 14 C 2.980688 5.377075 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245451 12.876865 2.557954 17 C 5.434112 3.598613 4.517764 12.113408 2.540567 18 C 1.375797 6.064687 7.816649 6.845032 4.389746 19 C 6.826810 4.960227 4.705508 14.159720 3.846174 20 C 6.768904 4.565713 4.953674 13.457326 3.829718 21 C 6.083204 2.197313 1.321075 12.483448 3.520755 22 C 2.309340 6.452522 7.902711 7.752306 4.739245 23 C 7.345144 5.140580 5.021293 14.397192 4.310287 24 C 2.448478 6.838360 8.750751 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076905 4.057655 26 C 3.734519 7.966521 9.785628 4.820135 6.773410 27 C 2.820505 6.748596 8.843671 4.820529 5.594314 28 C 4.865265 8.865828 10.773459 3.501910 7.877762 29 C 4.201956 7.785097 9.922395 3.501764 6.885886 30 C 5.056011 8.788100 10.840041 2.586259 7.930627 31 C 6.448484 9.941479 12.019022 1.159561 9.250395 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017801 2.715225 4.196072 9.464427 2.150590 34 H 3.977659 3.295388 3.911184 11.033757 2.194109 35 H 2.727812 5.317391 7.084551 9.207434 2.809683 36 H 4.013310 5.451974 6.765732 10.959600 2.750763 37 H 3.219192 6.383879 7.831075 10.051017 3.485416 38 H 3.790006 2.022841 4.123776 9.716379 1.926985 39 H 5.191654 3.547487 4.891098 11.394731 2.708173 40 H 7.568697 5.763568 5.187538 15.010770 4.704404 41 H 7.498566 5.172977 5.592712 13.845734 4.699414 42 H 6.386687 3.221632 2.148601 13.040667 3.915748 43 H 3.348696 7.281800 8.626853 7.722536 5.747003 44 H 7.239508 2.096557 2.144253 12.324734 4.891243 45 H 4.094888 8.304305 9.957557 5.620082 7.044952 46 H 2.438861 6.064791 8.217678 5.637022 4.838475 47 H 5.828488 9.780634 11.619467 3.483735 8.844219 48 H 4.828515 7.984523 10.186952 3.483564 7.229472 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376802 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544062 6.993841 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641864 8.275829 6.581781 4.716048 27 C 5.193603 5.855053 7.017639 5.293046 4.109041 28 C 7.334702 7.787171 9.377773 7.640236 5.960083 29 C 6.551965 7.125565 8.283559 6.557377 5.490749 30 C 7.512258 8.002924 9.385560 7.633563 6.287920 31 C 8.883958 9.332424 10.683376 8.931431 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230442 5.516702 43 H 4.933420 5.329693 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773767 8.533715 6.910395 4.843385 46 H 4.539677 5.299301 6.185981 4.506492 3.701973 47 H 8.272093 8.666196 10.353238 8.623271 6.853545 48 H 7.011937 7.589990 8.540413 6.864707 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182260 6.836479 4.138224 4.804112 22 C 6.631670 7.218596 1.368574 7.985622 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525719 4.135698 7.347302 5.119578 4.766328 26 C 9.090070 9.062549 2.502876 10.450989 10.430042 27 C 8.091678 7.500137 2.474412 9.379052 8.864389 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429321 9.877564 4.258804 11.740256 11.245356 31 C 11.772186 11.092180 5.685482 13.067071 12.447801 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573189 4.940649 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300817 5.513715 5.517135 38 H 3.949353 2.842645 4.895408 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065722 4.017386 5.210510 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393264 4.648678 8.085246 5.858490 5.160899 45 H 9.206323 9.448676 2.733147 10.574221 10.794301 46 H 7.338046 6.552487 2.660212 8.576803 7.901085 47 H 11.206758 11.074431 4.640932 12.568359 12.452170 48 H 9.750076 8.750514 4.615134 10.960475 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896173 2.531850 9.738077 0.000000 25 C 2.087129 7.657131 5.202363 8.122377 0.000000 26 C 8.912009 3.017934 11.033317 1.399095 9.211186 27 C 8.140983 3.764920 9.692036 1.398718 8.031395 28 C 9.995252 4.397659 12.129704 2.417546 10.091973 29 C 9.311946 4.943821 10.918203 2.418290 9.023449 30 C 10.180764 5.202235 12.081998 2.792497 10.010087 31 C 11.435999 6.605466 13.346902 4.219195 11.123355 32 H 4.767364 4.221348 4.829374 5.677516 5.908337 33 H 3.238353 3.780919 6.088336 4.661793 3.880025 34 H 2.642349 4.406186 5.187506 5.937286 4.126707 35 H 6.316049 4.846366 5.701783 4.825974 6.494116 36 H 5.972493 5.788610 4.296802 6.344104 6.424783 37 H 6.863833 4.692767 5.909633 5.329512 7.510076 38 H 3.744431 5.590371 5.040451 5.599361 3.221508 39 H 4.668127 7.182935 3.363000 7.318871 4.213459 40 H 4.589902 8.502854 2.156405 9.959576 5.817657 41 H 5.635223 9.353976 2.137014 9.740754 5.274185 42 H 1.077115 6.822261 4.895849 8.238260 3.143541 43 H 7.510251 1.076282 9.768349 2.937915 8.440965 44 H 3.128000 8.504360 5.727431 8.732397 1.077059 45 H 9.000721 2.719390 11.276758 2.156605 9.518141 46 H 7.564481 4.027197 8.791905 2.139454 7.352917 47 H 10.826345 5.055560 13.115510 3.397028 10.980795 48 H 9.685577 5.882182 11.069371 3.398071 9.184674 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702824 5.015495 6.812532 6.246707 7.051501 34 H 6.926104 6.455742 8.163719 7.767741 8.539675 35 H 6.178040 4.575515 7.103515 5.757174 6.927187 36 H 7.653882 6.268788 8.694726 7.498265 8.630451 37 H 6.517016 5.459034 7.590399 6.699633 7.673560 38 H 6.893153 5.304406 7.759145 6.382746 7.540176 39 H 8.694830 6.926230 9.576350 7.996877 9.269811 40 H 11.122580 10.212835 12.353139 11.537425 12.547660 41 H 11.112822 9.388622 12.037282 10.458567 11.743542 42 H 9.189121 8.637109 10.351253 9.863163 10.662434 43 H 2.908366 4.307738 4.241355 5.305494 5.281464 44 H 9.824013 8.501953 10.603463 9.386323 10.405880 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369749 3.318823 0.000000 34 H 9.909652 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713004 4.021778 2.544818 3.482209 3.454301 39 H 10.416295 4.278373 4.487960 4.651813 3.448700 40 H 13.900915 4.516141 6.118426 4.701626 6.456239 41 H 12.881498 5.765940 6.551649 6.204197 5.486984 42 H 11.963654 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154723 4.596218 5.166084 5.904498 44 H 11.431883 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834554 5.859145 6.894180 6.664337 46 H 4.584629 5.546045 4.577587 5.998582 3.685735 47 H 2.667700 8.937590 7.673750 8.976686 8.130998 48 H 2.667345 8.015178 6.766122 8.330156 5.952855 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977973 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337563 4.233712 43 H 6.830314 5.665801 6.565453 8.234396 9.341074 44 H 7.102098 8.264602 3.738402 4.569287 6.585293 45 H 7.989405 6.769450 7.382044 9.192555 11.158764 46 H 5.410846 4.803409 4.449040 5.924456 9.460439 47 H 9.689973 8.521343 8.766926 10.624885 13.251713 48 H 7.718192 7.075902 6.508094 7.981026 11.877250 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468506 4.156261 9.291871 0.000000 45 H 11.550445 9.158547 2.244476 10.208084 0.000000 46 H 8.378228 8.119816 4.776446 7.796108 4.282053 47 H 13.082083 11.137517 4.688970 11.499872 2.448325 48 H 10.402011 10.321836 6.323700 9.439512 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192773063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794609834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000650 -0.000003249 -0.000002031 2 9 0.000000409 -0.000003346 -0.000000798 3 9 0.000000124 0.000000004 -0.000000524 4 8 -0.000000225 0.000001371 0.000000631 5 7 -0.000000507 -0.000001762 0.000002991 6 7 0.000000298 0.000000145 -0.000001386 7 7 -0.000000818 -0.000000160 0.000003881 8 7 -0.000000936 -0.000002226 0.000005084 9 7 -0.000000361 0.000004841 0.000000355 10 6 0.000000017 -0.000000287 0.000000029 11 6 0.000000459 -0.000000637 -0.000001872 12 6 -0.000000145 -0.000001870 0.000001341 13 6 0.000000067 -0.000000206 -0.000000130 14 6 0.000000606 0.000001027 -0.000003100 15 6 0.000000427 -0.000001056 -0.000001713 16 6 0.000000209 -0.000001736 -0.000000553 17 6 -0.000000150 0.000001399 0.000000125 18 6 0.000000359 -0.000000656 -0.000001355 19 6 0.000000246 -0.000001712 -0.000000708 20 6 -0.000000111 0.000001496 0.000000037 21 6 -0.000000687 -0.000002793 0.000003632 22 6 0.000000542 -0.000002475 -0.000001657 23 6 0.000000106 -0.000000063 -0.000000403 24 6 0.000000202 0.000000502 -0.000000955 25 6 -0.000001117 -0.000000549 0.000005234 26 6 0.000000220 -0.000000193 -0.000001035 27 6 -0.000000038 0.000002330 -0.000000564 28 6 0.000000079 0.000000925 -0.000000712 29 6 -0.000000123 0.000003462 -0.000000226 30 6 -0.000000063 0.000002770 -0.000000307 31 6 -0.000000422 0.000003860 0.000000147 32 1 0.000000630 -0.000001815 -0.000002370 33 1 -0.000000243 -0.000001624 0.000001647 34 1 0.000000039 -0.000003162 0.000000792 35 1 0.000000408 0.000002193 -0.000002578 36 1 0.000000605 0.000001332 -0.000003185 37 1 0.000000912 0.000000725 -0.000004421 38 1 -0.000000514 0.000001444 0.000001901 39 1 -0.000000273 0.000002604 0.000000470 40 1 0.000000419 -0.000002927 -0.000001013 41 1 -0.000000232 0.000002759 0.000000244 42 1 -0.000000383 -0.000004214 0.000003078 43 1 0.000000590 -0.000003410 -0.000001693 44 1 -0.000001377 0.000000426 0.000006213 45 1 0.000000400 -0.000001594 -0.000001358 46 1 -0.000000079 0.000002865 -0.000000553 47 1 0.000000127 0.000000374 -0.000000717 48 1 -0.000000348 0.000004869 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000015 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= -5.00D-12 DEPred=-2.84D-11 R= 1.76D-01 Trust test= 1.76D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.83267563D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 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0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 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0.00000 3.13586 D84 -0.00564 0.00000 0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13992 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06973 -0.00000 0.00000 -0.00002 -0.00002 -3.06975 D90 0.07156 -0.00000 0.00000 -0.00002 -0.00002 0.07154 D91 0.07388 -0.00000 0.00000 -0.00002 -0.00002 0.07386 D92 -3.06801 -0.00000 0.00000 -0.00002 -0.00002 -3.06803 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 -0.00000 -3.13957 D102 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13455 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.660097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564551 2.599837 2 9 0 -3.557521 -0.954972 1.730056 3 9 0 -6.923280 -0.957159 -1.512507 4 8 0 -0.782783 0.322844 -1.210376 5 7 0 -2.190311 1.985949 0.815415 6 7 0 1.565143 -1.041407 0.233788 7 7 0 -1.982457 2.729216 -0.292465 8 7 0 -3.806091 3.454692 0.810840 9 7 0 8.666808 0.761339 -1.745553 10 6 0 -1.503949 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272751 12 6 0 -1.380802 0.813991 1.059570 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774472 -2.470788 -0.935642 15 6 0 0.493390 -1.361059 0.887090 16 6 0 -3.929601 -0.772996 0.443070 17 6 0 -3.407211 -0.213504 -1.795956 18 6 0 2.658291 -0.932640 1.062048 19 6 0 -5.260553 -0.968904 0.133981 20 6 0 -4.733965 -0.399593 -2.159410 21 6 0 -3.286108 2.421690 1.449403 22 6 0 2.398953 -1.179840 2.382893 23 6 0 -5.637169 -0.774498 -1.182766 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976476 3.597024 -0.247306 26 6 0 5.120959 -0.529015 1.253721 27 6 0 4.036782 -0.265078 -0.881361 28 6 0 6.332988 -0.185521 0.687575 29 6 0 5.244116 0.079037 -1.459195 30 6 0 6.400928 0.121000 -0.675745 31 6 0 7.650916 0.474430 -1.265730 32 1 0 -1.516424 -1.984728 1.025776 33 1 0 -0.338448 1.115716 1.144998 34 1 0 -1.705065 0.377080 1.998844 35 1 0 -0.101381 -2.047751 -1.676951 36 1 0 -1.756110 -2.607116 -1.386239 37 1 0 -0.393850 -3.444478 -0.632691 38 1 0 -1.026628 1.259005 -1.300809 39 1 0 -2.679438 0.074244 -2.539685 40 1 0 -5.971771 -1.258462 0.891819 41 1 0 -5.066954 -0.258607 -3.176642 42 1 0 -3.653572 1.968074 2.354600 43 1 0 3.073658 -1.158542 3.221166 44 1 0 -3.098460 4.356342 -1.001370 45 1 0 5.086119 -0.769466 2.306683 46 1 0 3.136956 -0.299125 -1.476903 47 1 0 7.227879 -0.155266 1.291835 48 1 0 5.297892 0.315954 -2.511883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941241 3.369696 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858663 7 N 5.852331 4.488280 6.284075 2.841197 1.350202 8 N 7.008610 4.511306 5.880412 4.799394 2.183568 9 N 9.328523 12.824188 15.686248 9.474886 11.222088 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543426 2.883902 6.361731 2.398230 1.445130 13 C 4.970081 2.361563 4.124093 2.411427 2.822563 14 C 3.954066 4.141135 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282613 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310585 5.664621 19 C 6.520854 2.334089 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785898 3.399158 5.780878 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029223 5.791421 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066703 5.110276 6.665810 25 C 6.972060 4.996823 6.157807 4.057098 2.083985 26 C 4.692450 8.701974 12.365235 6.453806 7.744149 27 C 4.963109 8.060328 11.000013 4.866427 6.835413 28 C 6.063482 9.975018 13.459734 7.382063 8.796491 29 C 6.277298 9.418562 12.211555 6.036959 8.005053 30 C 6.748449 10.301276 13.393921 7.206405 8.916893 31 C 8.171240 11.689610 14.646417 8.435243 10.171805 32 H 2.788484 2.392172 6.060766 3.295981 4.032946 33 H 3.236941 3.872011 7.397240 2.524652 2.072517 34 H 3.184643 2.297434 6.429584 3.339557 2.055341 35 H 4.386744 4.974612 6.910480 2.510323 5.181337 36 H 4.820733 3.960550 5.425675 3.092404 5.111953 37 H 3.909484 4.667872 7.042321 3.831149 5.900324 38 H 5.131468 4.526948 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938874 2.573587 2.603255 5.817675 4.983120 41 H 8.298855 5.180637 2.589067 4.749569 5.408292 42 H 5.648131 2.990565 5.848290 4.863873 2.123803 43 H 2.442526 6.799808 11.062866 6.058482 6.586717 44 H 7.925302 5.990115 6.566872 4.655657 3.121571 45 H 4.421451 8.664838 12.603456 6.928698 7.922287 46 H 4.892315 7.451895 10.081797 3.977718 6.233463 47 H 6.760435 10.823881 14.448622 8.405971 9.670268 48 H 7.097882 9.900891 12.327880 6.218406 8.362595 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926611 13.013935 0.000000 10 C 3.206096 2.955353 4.401925 10.343958 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578129 2.420345 3.594050 10.431968 1.543457 13 C 4.636090 3.281087 4.147201 11.760160 1.526418 14 C 2.980687 5.377075 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505275 4.074048 4.245451 12.876869 2.557954 17 C 5.434114 3.598612 4.517760 12.113414 2.540567 18 C 1.375797 6.064687 7.816650 6.845032 4.389746 19 C 6.826811 4.960228 4.705507 14.159723 3.846174 20 C 6.768906 4.565712 4.953670 13.457331 3.829719 21 C 6.083206 2.197313 1.321075 12.483458 3.520754 22 C 2.309340 6.452519 7.902709 7.752306 4.739244 23 C 7.345145 5.140580 5.021290 14.397197 4.310287 24 C 2.448479 6.838363 8.750754 5.378756 5.505764 25 C 6.509439 1.320305 1.352107 12.076917 4.057655 26 C 3.734520 7.966510 9.785617 4.820135 6.773407 27 C 2.820504 6.748617 8.843693 4.820529 5.594323 28 C 4.865265 8.865821 10.773452 3.501910 7.877761 29 C 4.201956 7.785118 9.922417 3.501764 6.885895 30 C 5.056012 8.788107 10.840050 2.586259 7.930631 31 C 6.448485 9.941487 12.019032 1.159561 9.250399 32 H 3.318607 4.916931 5.905596 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464434 2.150590 34 H 3.977661 3.295388 3.911184 11.033762 2.194109 35 H 2.727811 5.317392 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765730 10.959599 2.750762 37 H 3.219191 6.383879 7.831074 10.051014 3.485416 38 H 3.790008 2.022841 4.123775 9.716387 1.926985 39 H 5.191656 3.547485 4.891094 11.394737 2.708173 40 H 7.568698 5.763569 5.187538 15.010773 4.704404 41 H 7.498567 5.172976 5.592708 13.845740 4.699414 42 H 6.386689 3.221632 2.148601 13.040676 3.915747 43 H 3.348696 7.281796 8.626850 7.722536 5.747002 44 H 7.239510 2.096557 2.144253 12.324747 4.891243 45 H 4.094889 8.304282 9.957533 5.620081 7.044945 46 H 2.438861 6.064827 8.217714 5.637022 4.838490 47 H 5.828489 9.780619 11.619451 3.483735 8.844215 48 H 4.828515 7.984555 10.186986 3.483564 7.229484 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573064 4.871377 18 C 3.659973 4.400568 5.861016 4.259169 2.213809 19 C 4.437005 4.368970 2.443187 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432122 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544064 6.993842 5.289804 3.574039 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148080 6.641857 8.275827 6.581786 4.716049 27 C 5.193603 5.855068 7.017647 5.293040 4.109041 28 C 7.334703 7.787166 9.377772 7.640239 5.960083 29 C 6.551966 7.125579 8.283567 6.557372 5.490750 30 C 7.512259 8.002929 9.385564 7.633562 6.287921 31 C 8.883958 9.332430 10.683380 8.931429 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676981 3.756100 3.736589 39 H 3.718168 3.897219 2.125150 3.560764 4.885665 40 H 5.153963 5.039861 3.415769 5.641034 6.465977 41 H 5.587576 5.716963 3.413997 5.323648 6.974721 42 H 4.944617 2.859107 3.758211 6.230441 5.516703 43 H 4.933419 5.329690 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212138 7.011159 45 H 6.334656 6.773750 8.533709 6.910405 4.843386 46 H 4.539677 5.299326 6.185993 4.506479 3.701973 47 H 8.272094 8.666186 10.353235 8.623277 6.853546 48 H 7.011937 7.590011 8.540425 6.864698 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410690 4.182257 6.836479 4.138224 4.804109 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887900 7.715190 1.466500 9.231240 9.083488 25 C 4.525720 4.135695 7.347303 5.119578 4.766325 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091684 7.500145 2.474412 9.379058 8.864396 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407532 8.662820 3.750553 10.676351 10.014065 30 C 10.429323 9.877568 4.258804 11.740259 11.245360 31 C 11.772189 11.092185 5.685482 13.067075 12.447806 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630852 5.440121 5.704020 34 H 2.948163 4.200786 4.651003 4.234488 5.202743 35 H 4.557933 3.782477 4.044920 5.573189 4.940650 36 H 3.381484 2.936560 5.318356 4.156433 3.786631 37 H 4.560220 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842645 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353147 4.695433 7.065723 4.017384 5.210506 43 H 7.544010 8.250229 2.210283 8.889643 9.512391 44 H 5.393265 4.648676 8.085246 5.858490 5.160896 45 H 9.206316 9.448672 2.733147 10.574216 10.794297 46 H 7.338056 6.552499 2.660213 8.576812 7.901096 47 H 11.206754 11.074429 4.640932 12.568356 12.452168 48 H 9.750086 8.750526 4.615134 10.960485 10.063519 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761451 8.800993 0.000000 24 C 7.896176 2.531850 9.738079 0.000000 25 C 2.087128 7.657128 5.202362 8.122380 0.000000 26 C 8.912000 3.017933 11.033316 1.399095 9.211175 27 C 8.141002 3.764921 9.692042 1.398718 8.031417 28 C 9.995246 4.397659 12.129704 2.417546 10.091966 29 C 9.311965 4.943821 10.918210 2.418290 9.023472 30 C 10.180771 5.202235 12.082001 2.792498 10.010095 31 C 11.436008 6.605466 13.346906 4.219195 11.123365 32 H 4.767364 4.221348 4.829375 5.677517 5.908337 33 H 3.238353 3.780916 6.088336 4.661796 3.880025 34 H 2.642350 4.406184 5.187506 5.937287 4.126707 35 H 6.316049 4.846367 5.701784 4.825974 6.494116 36 H 5.972492 5.788611 4.296803 6.344104 6.424782 37 H 6.863833 4.692769 5.909634 5.329512 7.510075 38 H 3.744430 5.590369 5.040451 5.599363 3.221507 39 H 4.668124 7.182935 3.363000 7.318874 4.213456 40 H 4.589902 8.502852 2.156405 9.959576 5.817658 41 H 5.635219 9.353975 2.137014 9.740757 5.274182 42 H 1.077115 6.822259 4.895846 8.238262 3.143541 43 H 7.510248 1.076282 9.768347 2.937915 8.440961 44 H 3.128000 8.504357 5.727431 8.732400 1.077059 45 H 9.000700 2.719389 11.276754 2.156605 9.518116 46 H 7.564513 4.027199 8.791915 2.139454 7.352955 47 H 10.826331 5.055559 13.115508 3.397028 10.980778 48 H 9.685607 5.882183 11.069381 3.398071 9.184710 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118207 8.060073 7.492604 8.367420 33 H 5.702814 5.015513 6.812526 6.246723 7.051507 34 H 6.926098 6.455754 8.163715 7.767753 8.539679 35 H 6.178045 4.575509 7.103519 5.757169 6.927186 36 H 7.653886 6.268783 8.694730 7.498260 8.630451 37 H 6.517024 5.459022 7.590405 6.699622 7.673558 38 H 6.893147 5.304422 7.759141 6.382762 7.540182 39 H 8.694829 6.926239 9.576351 7.996886 9.269816 40 H 11.122578 10.212841 12.353137 11.537430 12.547663 41 H 11.112822 9.388629 12.037283 10.458575 11.743546 42 H 9.189112 8.637127 10.351247 9.863181 10.662440 43 H 2.908365 4.307739 4.241354 5.305494 5.281464 44 H 9.824001 8.501977 10.603455 9.386347 10.405889 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369755 3.318823 0.000000 34 H 9.909657 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478216 4.894754 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482209 3.454301 39 H 10.416300 4.278374 4.487960 4.651813 3.448702 40 H 13.900918 4.516141 6.118427 4.701626 6.456239 41 H 12.881503 5.765941 6.551649 6.204196 5.486986 42 H 11.963662 4.685916 3.630385 2.540571 6.708078 43 H 6.614388 5.154723 4.596215 5.166082 5.904499 44 H 11.431894 6.842611 4.767203 5.174685 7.102907 45 H 4.570295 6.834556 5.859125 6.894165 6.664346 46 H 4.584628 5.546044 4.577617 5.998603 3.685721 47 H 2.667700 8.937591 7.673738 8.976677 8.131005 48 H 2.667345 8.015177 6.766146 8.330174 5.952845 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061481 4.608898 2.381228 0.000000 40 H 4.977973 6.181909 5.966548 4.938703 0.000000 41 H 4.436522 6.201561 4.705967 2.493339 4.286114 42 H 6.206980 6.988949 4.556932 5.337560 4.233711 43 H 6.830315 5.665804 6.565450 8.234396 9.341072 44 H 7.102097 8.264601 3.738402 4.569283 6.585295 45 H 7.989413 6.769466 7.382030 9.192551 11.158758 46 H 5.410835 4.803387 4.449069 5.924470 9.460448 47 H 9.689979 8.521354 8.766918 10.624883 13.251709 48 H 7.718183 7.075884 6.508118 7.981039 11.877259 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468503 4.156261 9.291867 0.000000 45 H 11.550442 9.158527 2.244473 10.208058 0.000000 46 H 8.378239 8.119844 4.776448 7.796148 4.282053 47 H 13.082082 11.137504 4.688968 11.499855 2.448324 48 H 10.402022 10.321863 6.323701 9.439550 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191700567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793537328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000617 -0.000003242 -0.000001991 2 9 0.000000396 -0.000003331 -0.000000858 3 9 0.000000102 0.000000001 -0.000000539 4 8 -0.000000219 0.000001370 0.000000635 5 7 -0.000000665 -0.000001739 0.000003130 6 7 0.000000197 0.000000109 -0.000001353 7 7 -0.000000806 -0.000000202 0.000003855 8 7 -0.000000892 -0.000002267 0.000005138 9 7 -0.000000373 0.000004854 0.000000361 10 6 0.000000014 -0.000000291 0.000000029 11 6 0.000000469 -0.000000660 -0.000001839 12 6 -0.000000130 -0.000001848 0.000001337 13 6 0.000000029 -0.000000224 -0.000000083 14 6 0.000000605 0.000001045 -0.000003072 15 6 0.000000559 -0.000001016 -0.000001805 16 6 0.000000261 -0.000001733 -0.000000538 17 6 -0.000000121 0.000001398 0.000000135 18 6 0.000000256 -0.000000638 -0.000001459 19 6 0.000000264 -0.000001704 -0.000000695 20 6 -0.000000094 0.000001503 -0.000000004 21 6 -0.000000597 -0.000002864 0.000003608 22 6 0.000000526 -0.000002516 -0.000001587 23 6 0.000000083 -0.000000072 -0.000000356 24 6 0.000000171 0.000000511 -0.000001024 25 6 -0.000001143 -0.000000462 0.000005167 26 6 0.000000309 -0.000000207 -0.000000982 27 6 0.000000006 0.000002375 -0.000000641 28 6 0.000000135 0.000000939 -0.000000849 29 6 -0.000000064 0.000003485 -0.000000139 30 6 -0.000000077 0.000002775 -0.000000321 31 6 -0.000000495 0.000003820 0.000000186 32 1 0.000000631 -0.000001807 -0.000002382 33 1 -0.000000251 -0.000001623 0.000001645 34 1 0.000000040 -0.000003149 0.000000780 35 1 0.000000411 0.000002195 -0.000002587 36 1 0.000000602 0.000001329 -0.000003189 37 1 0.000000914 0.000000722 -0.000004426 38 1 -0.000000508 0.000001431 0.000001895 39 1 -0.000000272 0.000002597 0.000000462 40 1 0.000000420 -0.000002921 -0.000001014 41 1 -0.000000236 0.000002754 0.000000233 42 1 -0.000000365 -0.000004192 0.000003029 43 1 0.000000622 -0.000003416 -0.000001653 44 1 -0.000001376 0.000000428 0.000006208 45 1 0.000000391 -0.000001639 -0.000001326 46 1 -0.000000088 0.000002891 -0.000000528 47 1 0.000000113 0.000000336 -0.000000714 48 1 -0.000000369 0.000004894 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000041 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= 2.41D-11 DEPred=-1.66D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.77025835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 D14 -2.23654 -0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 0.00000 0.00000 0.00000 0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 -0.00000 0.00000 -0.00000 -0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00000 -0.00000 -3.01606 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13917 -0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13246 -0.00000 0.00000 0.00000 0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92515 0.00000 0.00000 0.00000 0.00000 -0.92515 D31 1.22959 -0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 0.00000 0.00000 0.00000 0.00000 -3.00418 D33 -2.98631 0.00000 0.00000 0.00000 0.00000 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00000 -0.00000 -0.83156 D35 1.21785 0.00000 0.00000 0.00000 0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 -0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79418 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83357 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03997 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10133 0.00000 0.00000 0.00001 0.00001 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00001 0.00001 -1.95805 D52 -0.93765 -0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 -0.00000 0.00000 0.00001 0.00001 2.20365 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84487 0.00000 0.00000 0.00002 0.00002 1.84488 D64 -1.29067 0.00000 0.00000 0.00001 0.00001 -1.29066 D65 -2.27492 0.00000 0.00000 0.00002 0.00002 -2.27490 D66 0.87273 0.00000 0.00000 0.00001 0.00001 0.87275 D67 -0.18634 0.00000 0.00000 0.00002 0.00002 -0.18632 D68 2.96131 0.00000 0.00000 0.00001 0.00001 2.96132 D69 0.00563 0.00000 0.00000 0.00000 0.00000 0.00563 D70 3.13875 0.00000 0.00000 0.00000 0.00000 3.13876 D71 -3.13569 0.00000 0.00000 -0.00000 -0.00000 -3.13569 D72 -0.00256 -0.00000 0.00000 -0.00000 -0.00000 -0.00256 D73 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00754 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13432 0.00000 0.00000 0.00000 0.00000 -3.13432 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00299 -0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00564 -0.00000 0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13941 -0.00000 0.00000 0.00001 0.00001 -3.13940 D87 -3.13992 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06975 0.00000 0.00000 0.00008 0.00008 -3.06967 D90 0.07154 0.00000 0.00000 0.00008 0.00008 0.07162 D91 0.07386 0.00000 0.00000 0.00009 0.00009 0.07394 D92 -3.06803 0.00000 0.00000 0.00009 0.00009 -3.06794 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13455 0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.915898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564560 2.599851 2 9 0 -3.557524 -0.954940 1.730065 3 9 0 -6.923278 -0.957164 -1.512504 4 8 0 -0.782777 0.322820 -1.210382 5 7 0 -2.190300 1.985954 0.815390 6 7 0 1.565138 -1.041410 0.233801 7 7 0 -1.982443 2.729207 -0.292499 8 7 0 -3.806070 3.454707 0.810804 9 7 0 8.666783 0.761388 -1.745555 10 6 0 -1.503945 -0.181647 -0.113382 11 6 0 -0.863047 -1.543071 0.272768 12 6 0 -1.380794 0.813996 1.059558 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774478 -2.470809 -0.935614 15 6 0 0.493387 -1.361064 0.887105 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407205 -0.213531 -1.795959 18 6 0 2.658288 -0.932646 1.062058 19 6 0 -5.260554 -0.968889 0.133988 20 6 0 -4.733960 -0.399620 -2.159411 21 6 0 -3.286092 2.421709 1.449377 22 6 0 2.398955 -1.179851 2.382903 23 6 0 -5.637167 -0.774503 -1.182763 24 6 0 3.955667 -0.572923 0.480653 25 6 0 -2.976457 3.597022 -0.247346 26 6 0 5.120974 -0.529111 1.253702 27 6 0 4.036751 -0.264973 -0.881332 28 6 0 6.332998 -0.185605 0.687554 29 6 0 5.244080 0.079156 -1.459168 30 6 0 6.400912 0.121024 -0.675743 31 6 0 7.650895 0.474468 -1.265731 32 1 0 -1.516430 -1.984722 1.025798 33 1 0 -0.338439 1.115718 1.144982 34 1 0 -1.705058 0.377098 1.998838 35 1 0 -0.101386 -2.047783 -1.676928 36 1 0 -1.756116 -2.607141 -1.386209 37 1 0 -0.393859 -3.444497 -0.632651 38 1 0 -1.026620 1.258980 -1.300827 39 1 0 -2.679429 0.074202 -2.539691 40 1 0 -5.971774 -1.258432 0.891829 41 1 0 -5.066945 -0.258649 -3.176647 42 1 0 -3.653557 1.968104 2.354578 43 1 0 3.073663 -1.158550 3.221174 44 1 0 -3.098438 4.356333 -1.001419 45 1 0 5.086153 -0.769653 2.306644 46 1 0 3.136909 -0.298948 -1.476854 47 1 0 7.227905 -0.155426 1.291794 48 1 0 5.297837 0.316156 -2.511838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941259 3.369687 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075629 4.858651 7 N 5.852349 4.488272 6.284075 2.841198 1.350203 8 N 7.008628 4.511298 5.880421 4.799397 2.183568 9 N 9.328522 12.824172 15.686228 9.474858 11.222043 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883898 6.361733 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141140 6.358590 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251644 9.921461 4.310581 5.664617 19 C 6.520861 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399150 5.780886 4.212628 1.338873 22 C 1.710330 5.996368 10.105831 5.029228 5.791432 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066696 5.110265 6.665794 25 C 6.972079 4.996815 6.157811 4.057101 2.083985 26 C 4.692452 8.701987 12.365239 6.453819 7.744185 27 C 4.963106 8.060302 10.999989 4.866377 6.835328 28 C 6.063484 9.975025 13.459733 7.382067 8.796511 29 C 6.277296 9.418535 12.211528 6.036910 8.004968 30 C 6.748448 10.301264 13.393905 7.206383 8.916858 31 C 8.171239 11.689596 14.646399 8.435217 10.171764 32 H 2.788484 2.392176 6.060764 3.295982 4.032945 33 H 3.236962 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429588 3.339557 2.055341 35 H 4.386740 4.974615 6.910477 2.510322 5.181336 36 H 4.820728 3.960555 5.425674 3.092406 5.111954 37 H 3.909471 4.667879 7.042321 3.831149 5.900324 38 H 5.131482 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892379 40 H 6.938882 2.573587 2.603256 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749568 5.408299 42 H 5.648147 2.990556 5.848298 4.863874 2.123803 43 H 2.442527 6.799816 11.062870 6.058488 6.586729 44 H 7.925321 5.990107 6.566876 4.655661 3.121571 45 H 4.421454 8.664867 12.603471 6.928731 7.922372 46 H 4.892310 7.451851 10.081760 3.977630 6.233323 47 H 6.760438 10.823898 14.448628 8.405988 9.670318 48 H 7.097879 9.900850 12.327841 6.218336 8.362468 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589551 10.926560 13.013877 0.000000 10 C 3.206088 2.955353 4.401928 10.343936 0.000000 11 C 2.479771 4.452520 5.824831 10.010085 1.553492 12 C 3.578117 2.420345 3.594050 10.431933 1.543457 13 C 4.636084 3.281086 4.147206 11.760139 1.526418 14 C 2.980691 5.377076 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505270 4.074043 4.245450 12.876851 2.557954 17 C 5.434106 3.598617 4.517773 12.113389 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389743 19 C 6.826807 4.960223 4.705509 14.159705 3.846174 20 C 6.768899 4.565716 4.953685 13.457307 3.829718 21 C 6.083194 2.197313 1.321075 12.483408 3.520756 22 C 2.309341 6.452532 7.902719 7.752305 4.739249 23 C 7.345140 5.140579 5.021299 14.397176 4.310287 24 C 2.448478 6.838346 8.750735 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076858 4.057657 26 C 3.734517 7.966550 9.785657 4.820134 6.773419 27 C 2.820505 6.748521 8.843596 4.820528 5.594283 28 C 4.865262 8.865844 10.773475 3.501909 7.877765 29 C 4.201956 7.785020 9.922315 3.501764 6.885856 30 C 5.056009 8.788068 10.840007 2.586259 7.930613 31 C 6.448482 9.941441 12.018980 1.159561 9.250378 32 H 3.318607 4.916930 5.905596 10.905014 2.132830 33 H 3.017790 2.715225 4.196071 9.464395 2.150590 34 H 3.977650 3.295389 3.911184 11.033732 2.194109 35 H 2.727816 5.317391 7.084553 9.207440 2.809682 36 H 4.013313 5.451975 6.765736 10.959605 2.750764 37 H 3.219198 6.383880 7.831077 10.051032 3.485416 38 H 3.789998 2.022842 4.123778 9.716349 1.926985 39 H 5.191647 3.547494 4.891110 11.394709 2.708173 40 H 7.568695 5.763563 5.187535 15.010757 4.704403 41 H 7.498560 5.172982 5.592726 13.845714 4.699414 42 H 6.386677 3.221632 2.148601 13.040630 3.915748 43 H 3.348696 7.281810 8.626862 7.722536 5.747007 44 H 7.239498 2.096557 2.144253 12.324682 4.891245 45 H 4.094884 8.304374 9.957630 5.620082 7.044975 46 H 2.438863 6.064667 8.217558 5.637022 4.838423 47 H 5.828486 9.780675 11.619510 3.483735 8.844230 48 H 4.828515 7.984407 10.186833 3.483564 7.229429 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483952 17 C 3.538368 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712424 4.803993 2.431738 4.633034 6.126238 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473609 6.137143 4.769675 2.429287 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919797 5.544050 6.993834 5.289807 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148077 6.641884 8.275835 6.581767 4.716047 27 C 5.193602 5.855000 7.017613 5.293070 4.109040 28 C 7.334699 7.787180 9.377775 7.640225 5.960082 29 C 6.551963 7.125513 8.283532 6.557399 5.490748 30 C 7.512255 8.002901 9.385547 7.633568 6.287919 31 C 8.883954 9.332398 10.683360 8.931436 7.696349 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169194 2.625431 34 H 2.715760 1.085484 2.893259 4.193753 3.015016 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560756 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587572 5.716967 3.413997 5.323641 6.974718 42 H 4.944616 2.859107 3.758214 6.230442 5.516700 43 H 4.933420 5.329701 7.130503 5.814559 3.485213 44 H 6.436109 4.443655 4.779987 7.212142 7.011160 45 H 6.334651 6.773815 8.533733 6.910366 4.843382 46 H 4.539676 5.299214 6.185939 4.506536 3.701972 47 H 8.272090 8.666223 10.353247 8.623252 6.853544 48 H 7.011936 7.589916 8.540375 6.864741 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182267 6.836474 4.138225 4.804119 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715180 1.466500 9.231235 9.083479 25 C 4.525717 4.135705 7.347299 5.119577 4.766336 26 C 9.090077 9.062553 2.502876 10.450995 10.430045 27 C 8.091656 7.500111 2.474411 9.379033 8.864366 28 C 10.282301 10.051874 3.768529 11.633160 11.429285 29 C 9.407502 8.662784 3.750553 10.676324 10.014032 30 C 10.429309 9.877549 4.258803 11.740245 11.245341 31 C 11.772172 11.092162 5.685481 13.067058 12.447784 32 H 2.762476 3.830726 4.305398 3.980667 4.796937 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234490 5.202747 35 H 4.557933 3.782471 4.044920 5.573189 4.940644 36 H 3.381487 2.936555 5.318356 4.156435 3.786627 37 H 4.560224 4.568663 4.300818 5.513718 5.517132 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353147 4.695442 7.065717 4.017386 5.210517 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393262 4.648686 8.085242 5.858488 5.160907 45 H 9.206341 9.448690 2.733146 10.574236 10.794312 46 H 7.338010 6.552446 2.660211 8.576772 7.901050 47 H 11.206767 11.074437 4.640931 12.568367 12.452174 48 H 9.750043 8.750475 4.615133 10.960445 10.063472 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761458 8.800996 0.000000 24 C 7.896159 2.531850 9.738072 0.000000 25 C 2.087129 7.657140 5.202366 8.122363 0.000000 26 C 8.912036 3.017937 11.033321 1.399094 9.211217 27 C 8.140915 3.764918 9.692015 1.398718 8.031316 28 C 9.995266 4.397661 12.129704 2.417545 10.091990 29 C 9.311876 4.943819 10.918181 2.418290 9.023366 30 C 10.180733 5.202235 12.081985 2.792497 10.010052 31 C 11.435963 6.605465 13.346887 4.219194 11.123312 32 H 4.767363 4.221349 4.829373 5.677517 5.908337 33 H 3.238352 3.780928 6.088336 4.661780 3.880024 34 H 2.642349 4.406191 5.187509 5.937275 4.126708 35 H 6.316050 4.846363 5.701781 4.825976 6.494117 36 H 5.972495 5.788608 4.296801 6.344106 6.424786 37 H 6.863834 4.692760 5.909633 5.329517 7.510078 38 H 3.744433 5.590378 5.040450 5.599350 3.221511 39 H 4.668136 7.182936 3.363000 7.318862 4.213471 40 H 4.589900 8.502857 2.156405 9.959572 5.817653 41 H 5.635233 9.353976 2.137014 9.740746 5.274196 42 H 1.077115 6.822267 4.895854 8.238246 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440975 44 H 3.128000 8.504370 5.727434 8.732382 1.077059 45 H 9.000788 2.719395 11.276771 2.156605 9.518214 46 H 7.564373 4.027193 8.791873 2.139454 7.352790 47 H 10.826384 5.055563 13.115516 3.397027 10.980839 48 H 9.685474 5.882180 11.069339 3.398071 9.184549 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702848 5.015431 6.812544 6.246646 7.051476 34 H 6.926121 6.455696 8.163727 7.767696 8.539655 35 H 6.178026 4.575540 7.103505 5.757196 6.927191 36 H 7.653869 6.268809 8.694716 7.498284 8.630455 37 H 6.516992 5.459076 7.590383 6.699673 7.673572 38 H 6.893170 5.304350 7.759153 6.382690 7.540152 39 H 8.694832 6.926201 9.576348 7.996846 9.269794 40 H 11.122586 10.212817 12.353141 11.537405 12.547651 41 H 11.112823 9.388599 12.037279 10.458542 11.743527 42 H 9.189146 8.637047 10.351266 9.863099 10.662405 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824046 8.501871 10.603481 9.386234 10.405842 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369719 3.318824 0.000000 34 H 9.909629 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899631 2.502526 4.719789 4.512963 1.770743 37 H 8.970905 2.478218 4.894753 4.821677 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454300 39 H 10.416275 4.278370 4.487962 4.651816 3.448693 40 H 13.900904 4.516142 6.118426 4.701627 6.456240 41 H 12.881480 5.765937 6.551651 6.204200 5.486978 42 H 11.963620 4.685915 3.630384 2.540570 6.708077 43 H 6.614387 5.154724 4.596228 5.166090 5.904496 44 H 11.431837 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834548 5.859205 6.894224 6.664310 46 H 4.584629 5.546049 4.577482 5.998509 3.685784 47 H 2.667699 8.937587 7.673782 8.976710 8.130980 48 H 2.667345 8.015181 6.766036 8.330093 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061474 4.608890 2.381231 0.000000 40 H 4.977976 6.181914 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286115 42 H 6.206983 6.988950 4.556933 5.337571 4.233710 43 H 6.830312 5.665794 6.565460 8.234398 9.341078 44 H 7.102102 8.264604 3.738405 4.569299 6.585289 45 H 7.989379 6.769400 7.382086 9.192569 11.158779 46 H 5.410884 4.803485 4.448943 5.924411 9.460411 47 H 9.689956 8.521312 8.766950 10.624889 13.251721 48 H 7.718223 7.075963 6.508011 7.980983 11.877222 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468519 4.156261 9.291881 0.000000 45 H 11.550455 9.158610 2.244487 10.208161 0.000000 46 H 8.378194 8.119718 4.776440 7.795975 4.282053 47 H 13.082085 11.137553 4.688976 11.499920 2.448326 48 H 10.401975 10.321743 6.323696 9.439376 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198521699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800358465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003358 -0.000002096 2 9 0.000000396 -0.000003340 -0.000000860 3 9 0.000000150 0.000000006 -0.000000496 4 8 -0.000000233 0.000001403 0.000000623 5 7 -0.000000412 -0.000001780 0.000002909 6 7 0.000000418 0.000000155 -0.000001358 7 7 -0.000000791 -0.000000132 0.000004027 8 7 -0.000001009 -0.000002180 0.000005007 9 7 -0.000000414 0.000004809 0.000000363 10 6 0.000000040 -0.000000311 -0.000000012 11 6 0.000000377 -0.000000509 -0.000001786 12 6 -0.000000255 -0.000001764 0.000001315 13 6 0.000000007 -0.000000208 -0.000000225 14 6 0.000000616 0.000000949 -0.000003146 15 6 0.000000375 -0.000001016 -0.000001651 16 6 0.000000165 -0.000001776 -0.000000457 17 6 -0.000000079 0.000001402 0.000000210 18 6 0.000000298 -0.000000732 -0.000001335 19 6 0.000000371 -0.000001700 -0.000000632 20 6 -0.000000153 0.000001485 0.000000041 21 6 -0.000000557 -0.000002876 0.000003656 22 6 0.000000565 -0.000002384 -0.000001648 23 6 0.000000040 -0.000000055 -0.000000512 24 6 0.000000200 0.000000478 -0.000000946 25 6 -0.000001153 -0.000000596 0.000005221 26 6 0.000000260 -0.000000180 -0.000001041 27 6 -0.000000041 0.000002347 -0.000000660 28 6 0.000000045 0.000000884 -0.000000570 29 6 -0.000000255 0.000003436 -0.000000218 30 6 -0.000000127 0.000002738 -0.000000325 31 6 -0.000000198 0.000003965 0.000000069 32 1 0.000000667 -0.000001821 -0.000002386 33 1 -0.000000251 -0.000001638 0.000001657 34 1 0.000000036 -0.000003188 0.000000773 35 1 0.000000426 0.000002205 -0.000002590 36 1 0.000000605 0.000001338 -0.000003182 37 1 0.000000907 0.000000720 -0.000004419 38 1 -0.000000522 0.000001413 0.000001912 39 1 -0.000000275 0.000002605 0.000000480 40 1 0.000000394 -0.000002929 -0.000001022 41 1 -0.000000239 0.000002763 0.000000232 42 1 -0.000000401 -0.000004186 0.000003143 43 1 0.000000574 -0.000003379 -0.000001712 44 1 -0.000001368 0.000000420 0.000006213 45 1 0.000000410 -0.000001597 -0.000001354 46 1 -0.000000063 0.000002862 -0.000000536 47 1 0.000000133 0.000000376 -0.000000719 48 1 -0.000000339 0.000004874 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000028 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.05D-11 DEPred=-2.92D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.18077504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. 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 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.03996 0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 0.00000 -0.00000 -0.00000 0.10134 D50 1.18383 -0.00000 0.00000 -0.00000 -0.00000 1.18383 D51 -1.95805 -0.00000 0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 0.00000 0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 0.00000 0.00000 1.04744 D60 -3.11332 0.00000 0.00000 0.00000 0.00000 -3.11332 D61 1.07048 0.00000 0.00000 0.00000 0.00000 1.07048 D62 -1.02360 0.00000 0.00000 0.00000 0.00000 -1.02360 D63 1.84488 -0.00000 0.00000 -0.00001 -0.00001 1.84488 D64 -1.29066 -0.00000 0.00000 -0.00001 -0.00001 -1.29066 D65 -2.27490 -0.00000 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0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.856408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599847 2 9 0 -3.557523 -0.954953 1.730061 3 9 0 -6.923278 -0.957162 -1.512506 4 8 0 -0.782779 0.322829 -1.210379 5 7 0 -2.190304 1.985953 0.815399 6 7 0 1.565140 -1.041408 0.233798 7 7 0 -1.982447 2.729210 -0.292486 8 7 0 -3.806080 3.454699 0.810813 9 7 0 8.666791 0.761370 -1.745557 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272763 12 6 0 -1.380797 0.813995 1.059563 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470802 -0.935622 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772988 0.443074 17 6 0 -3.407206 -0.213520 -1.795958 18 6 0 2.658290 -0.932644 1.062055 19 6 0 -5.260554 -0.968895 0.133984 20 6 0 -4.733961 -0.399609 -2.159411 21 6 0 -3.286100 2.421701 1.449384 22 6 0 2.398955 -1.179845 2.382900 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976465 3.597021 -0.247334 26 6 0 5.120970 -0.529081 1.253708 27 6 0 4.036761 -0.265007 -0.881342 28 6 0 6.332995 -0.185579 0.687560 29 6 0 5.244092 0.079117 -1.459178 30 6 0 6.400917 0.121015 -0.675745 31 6 0 7.650902 0.474454 -1.265732 32 1 0 -1.516427 -1.984723 1.025792 33 1 0 -0.338443 1.115717 1.144990 34 1 0 -1.705062 0.377092 1.998841 35 1 0 -0.101383 -2.047772 -1.676934 36 1 0 -1.756113 -2.607131 -1.386219 37 1 0 -0.393857 -3.444490 -0.632663 38 1 0 -1.026622 1.258989 -1.300820 39 1 0 -2.679431 0.074218 -2.539688 40 1 0 -5.971773 -1.258444 0.891824 41 1 0 -5.066947 -0.258633 -3.176645 42 1 0 -3.653565 1.968093 2.354584 43 1 0 3.073661 -1.158544 3.221172 44 1 0 -3.098447 4.356334 -1.001404 45 1 0 5.086143 -0.769593 2.306656 46 1 0 3.136924 -0.299006 -1.476869 47 1 0 7.227897 -0.155376 1.291806 48 1 0 5.297854 0.316090 -2.511853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941253 3.369692 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858656 7 N 5.852342 4.488276 6.284075 2.841197 1.350203 8 N 7.008622 4.511300 5.880413 4.799394 2.183568 9 N 9.328522 12.824178 15.686233 9.474867 11.222059 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954062 4.141138 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251645 9.921462 4.310582 5.664619 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785910 3.399153 5.780880 4.212626 1.338873 22 C 1.710330 5.996366 10.105831 5.029226 5.791427 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665800 25 C 6.972072 4.996818 6.157807 4.057099 2.083985 26 C 4.692452 8.701984 12.365238 6.453815 7.744174 27 C 4.963107 8.060311 10.999996 4.866393 6.835356 28 C 6.063484 9.975024 13.459733 7.382065 8.796506 29 C 6.277297 9.418544 12.211536 6.036925 8.004996 30 C 6.748448 10.301269 13.393910 7.206389 8.916871 31 C 8.171240 11.689601 14.646404 8.435225 10.171778 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236953 3.872010 7.397240 2.524652 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910479 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092405 5.111953 37 H 3.909476 4.667875 7.042320 3.831150 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938881 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648143 2.990559 5.848293 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586724 44 H 7.925314 5.990110 6.566871 4.655658 3.121571 45 H 4.421454 8.664860 12.603467 6.928720 7.922346 46 H 4.892312 7.451865 10.081771 3.977658 6.233369 47 H 6.760438 10.823895 14.448626 8.405982 9.670303 48 H 7.097880 9.900864 12.327852 6.218358 8.362509 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926577 13.013899 0.000000 10 C 3.206091 2.955353 4.401925 10.343943 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578122 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281087 4.147201 11.760146 1.526418 14 C 2.980689 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245448 12.876857 2.557954 17 C 5.434109 3.598615 4.517764 12.113396 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389745 19 C 6.826809 4.960226 4.705505 14.159711 3.846174 20 C 6.768901 4.565714 4.953674 13.457314 3.829718 21 C 6.083199 2.197313 1.321075 12.483427 3.520754 22 C 2.309340 6.452526 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021291 14.397181 4.310287 24 C 2.448478 6.838352 8.750743 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076878 4.057655 26 C 3.734518 7.966537 9.785647 4.820135 6.773416 27 C 2.820504 6.748552 8.843629 4.820528 5.594296 28 C 4.865263 8.865837 10.773471 3.501910 7.877764 29 C 4.201955 7.785052 9.922350 3.501764 6.885868 30 C 5.056010 8.788081 10.840023 2.586259 7.930619 31 C 6.448483 9.941456 12.018999 1.159561 9.250385 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464410 2.150590 34 H 3.977655 3.295389 3.911184 11.033744 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765730 10.959601 2.750763 37 H 3.219196 6.383880 7.831074 10.051026 3.485416 38 H 3.790002 2.022842 4.123776 9.716361 1.926985 39 H 5.191650 3.547490 4.891099 11.394717 2.708172 40 H 7.568696 5.763566 5.187534 15.010762 4.704404 41 H 7.498563 5.172979 5.592714 13.845720 4.699414 42 H 6.386682 3.221632 2.148601 13.040648 3.915747 43 H 3.348696 7.281804 8.626858 7.722536 5.747005 44 H 7.239502 2.096557 2.144253 12.324704 4.891243 45 H 4.094886 8.304345 9.957602 5.620082 7.044966 46 H 2.438862 6.064719 8.217609 5.637022 4.838445 47 H 5.828487 9.780658 11.619495 3.483735 8.844226 48 H 4.828515 7.984455 10.186884 3.483564 7.229446 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871375 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641877 8.275833 6.581772 4.716047 27 C 5.193602 5.855023 7.017624 5.293059 4.109040 28 C 7.334700 7.787177 9.377774 7.640229 5.960082 29 C 6.551964 7.125536 8.283543 6.557389 5.490748 30 C 7.512256 8.002912 9.385552 7.633565 6.287919 31 C 8.883955 9.332410 10.683367 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897221 2.125150 3.560760 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758211 6.230441 5.516702 43 H 4.933420 5.329697 7.130502 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773796 8.533726 6.910378 4.843384 46 H 4.539676 5.299251 6.185956 4.506516 3.701972 47 H 8.272091 8.666213 10.353243 8.623260 6.853545 48 H 7.011935 7.589948 8.540391 6.864726 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182261 6.836477 4.138222 4.804113 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135699 7.347300 5.119576 4.766328 26 C 9.090074 9.062551 2.502876 10.450993 10.430044 27 C 8.091665 7.500122 2.474412 9.379041 8.864375 28 C 10.282300 10.051874 3.768529 11.633160 11.429285 29 C 9.407512 8.662795 3.750553 10.676332 10.014042 30 C 10.429314 9.877554 4.258803 11.740250 11.245347 31 C 11.772178 11.092169 5.685481 13.067063 12.447790 32 H 2.762476 3.830728 4.305397 3.980667 4.796940 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948163 4.200787 4.651001 4.234488 5.202745 35 H 4.557934 3.782475 4.044919 5.573190 4.940648 36 H 3.381485 2.936557 5.318356 4.156433 3.786629 37 H 4.560222 4.568665 4.300819 5.513716 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695436 7.065720 4.017384 5.210510 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393262 4.648679 8.085243 5.858487 5.160899 45 H 9.206334 9.448685 2.733147 10.574231 10.794308 46 H 7.338025 6.552462 2.660211 8.576784 7.901063 47 H 11.206764 11.074434 4.640932 12.568364 12.452172 48 H 9.750057 8.750490 4.615133 10.960457 10.063486 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761453 8.800996 0.000000 24 C 7.896166 2.531850 9.738074 0.000000 25 C 2.087128 7.657135 5.202362 8.122369 0.000000 26 C 8.912027 3.017936 11.033320 1.399095 9.211205 27 C 8.140945 3.764919 9.692023 1.398718 8.031349 28 C 9.995263 4.397661 12.129704 2.417545 10.091984 29 C 9.311907 4.943820 10.918189 2.418290 9.023401 30 C 10.180748 5.202235 12.081990 2.792497 10.010067 31 C 11.435980 6.605466 13.346893 4.219194 11.123331 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661786 3.880025 34 H 2.642349 4.406190 5.187507 5.937281 4.126707 35 H 6.316049 4.846364 5.701783 4.825974 6.494116 36 H 5.972492 5.788609 4.296802 6.344105 6.424782 37 H 6.863832 4.692764 5.909633 5.329516 7.510075 38 H 3.744431 5.590374 5.040450 5.599354 3.221508 39 H 4.668128 7.182935 3.363000 7.318866 4.213462 40 H 4.589900 8.502857 2.156405 9.959574 5.817654 41 H 5.635225 9.353976 2.137014 9.740749 5.274187 42 H 1.077115 6.822265 4.895849 8.238254 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440969 44 H 3.128000 8.504365 5.727430 8.732389 1.077059 45 H 9.000763 2.719393 11.276766 2.156605 9.518185 46 H 7.564419 4.027195 8.791886 2.139454 7.352843 47 H 10.826370 5.055562 13.115514 3.397027 10.980822 48 H 9.685518 5.882181 11.069352 3.398071 9.184602 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702839 5.015459 6.812540 6.246673 7.051488 34 H 6.926116 6.455717 8.163726 7.767717 8.539665 35 H 6.178030 4.575528 7.103507 5.757185 6.927187 36 H 7.653874 6.268799 8.694720 7.498275 8.630452 37 H 6.517003 5.459059 7.590390 6.699656 7.673567 38 H 6.893163 5.304373 7.759149 6.382713 7.540162 39 H 8.694831 6.926213 9.576348 7.996858 9.269800 40 H 11.122585 10.212825 12.353141 11.537413 12.547655 41 H 11.112823 9.388608 12.037279 10.458551 11.743532 42 H 9.189138 8.637075 10.351263 9.863128 10.662419 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501906 10.603474 9.386271 10.405858 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369733 3.318823 0.000000 34 H 9.909641 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454302 39 H 10.416282 4.278372 4.487961 4.651814 3.448698 40 H 13.900909 4.516142 6.118426 4.701626 6.456240 41 H 12.881486 5.765940 6.551650 6.204198 5.486983 42 H 11.963637 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596222 5.166088 5.904497 44 H 11.431857 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859181 6.894208 6.664320 46 H 4.584629 5.546046 4.577527 5.998541 3.685762 47 H 2.667699 8.937588 7.673770 8.976702 8.130986 48 H 2.667345 8.015179 6.766073 8.330121 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061477 4.608894 2.381229 0.000000 40 H 4.977974 6.181910 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337565 4.233709 43 H 6.830314 5.665799 6.565455 8.234397 9.341078 44 H 7.102097 8.264601 3.738402 4.569289 6.585290 45 H 7.989390 6.769422 7.382068 9.192563 11.158774 46 H 5.410866 4.803454 4.448984 5.924429 9.460422 47 H 9.689962 8.521326 8.766940 10.624887 13.251719 48 H 7.718208 7.075937 6.508046 7.980999 11.877234 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468508 4.156261 9.291875 0.000000 45 H 11.550451 9.158587 2.244483 10.208129 0.000000 46 H 8.378207 8.119760 4.776442 7.796031 4.282053 47 H 13.082084 11.137541 4.688974 11.499901 2.448325 48 H 10.401988 10.321784 6.323698 9.439433 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196726802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798563533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003228 -0.000001951 2 9 0.000000401 -0.000003339 -0.000000843 3 9 0.000000128 0.000000004 -0.000000530 4 8 -0.000000218 0.000001353 0.000000625 5 7 -0.000000686 -0.000001713 0.000003136 6 7 0.000000282 0.000000114 -0.000001419 7 7 -0.000000801 -0.000000125 0.000003787 8 7 -0.000000863 -0.000002281 0.000005169 9 7 -0.000000375 0.000004852 0.000000360 10 6 0.000000044 -0.000000293 -0.000000001 11 6 0.000000429 -0.000000651 -0.000001870 12 6 -0.000000124 -0.000001867 0.000001341 13 6 0.000000060 -0.000000216 -0.000000059 14 6 0.000000604 0.000001025 -0.000003072 15 6 0.000000507 -0.000001022 -0.000001774 16 6 0.000000224 -0.000001744 -0.000000507 17 6 -0.000000156 0.000001406 0.000000079 18 6 0.000000291 -0.000000604 -0.000001355 19 6 0.000000255 -0.000001703 -0.000000719 20 6 -0.000000103 0.000001500 0.000000013 21 6 -0.000000671 -0.000002886 0.000003675 22 6 0.000000506 -0.000002544 -0.000001650 23 6 0.000000082 -0.000000071 -0.000000355 24 6 0.000000189 0.000000511 -0.000001018 25 6 -0.000001104 -0.000000508 0.000005138 26 6 0.000000230 -0.000000205 -0.000001016 27 6 0.000000009 0.000002356 -0.000000588 28 6 0.000000108 0.000000929 -0.000000763 29 6 -0.000000127 0.000003471 -0.000000181 30 6 -0.000000099 0.000002771 -0.000000335 31 6 -0.000000423 0.000003842 0.000000153 32 1 0.000000626 -0.000001808 -0.000002369 33 1 -0.000000233 -0.000001620 0.000001644 34 1 0.000000031 -0.000003164 0.000000799 35 1 0.000000419 0.000002205 -0.000002593 36 1 0.000000602 0.000001331 -0.000003187 37 1 0.000000915 0.000000728 -0.000004425 38 1 -0.000000516 0.000001440 0.000001910 39 1 -0.000000266 0.000002601 0.000000464 40 1 0.000000425 -0.000002922 -0.000001014 41 1 -0.000000234 0.000002756 0.000000241 42 1 -0.000000360 -0.000004183 0.000003016 43 1 0.000000599 -0.000003414 -0.000001679 44 1 -0.000001375 0.000000423 0.000006217 45 1 0.000000399 -0.000001619 -0.000001345 46 1 -0.000000076 0.000002879 -0.000000542 47 1 0.000000133 0.000000357 -0.000000712 48 1 -0.000000355 0.000004878 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000025 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= -3.32D-11 DEPred=-3.86D-12 R= 8.61D+00 Trust test= 8.61D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-8.41895646D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.428265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564561 2.599851 2 9 0 -3.557523 -0.954939 1.730066 3 9 0 -6.923279 -0.957163 -1.512502 4 8 0 -0.782777 0.322819 -1.210383 5 7 0 -2.190299 1.985955 0.815389 6 7 0 1.565138 -1.041409 0.233802 7 7 0 -1.982443 2.729206 -0.292501 8 7 0 -3.806070 3.454706 0.810801 9 7 0 8.666782 0.761390 -1.745555 10 6 0 -1.503945 -0.181647 -0.113382 11 6 0 -0.863047 -1.543071 0.272768 12 6 0 -1.380793 0.813997 1.059557 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774478 -2.470810 -0.935613 15 6 0 0.493387 -1.361064 0.887105 16 6 0 -3.929601 -0.772982 0.443077 17 6 0 -3.407206 -0.213532 -1.795959 18 6 0 2.658288 -0.932647 1.062058 19 6 0 -5.260554 -0.968888 0.133989 20 6 0 -4.733960 -0.399620 -2.159411 21 6 0 -3.286091 2.421709 1.449375 22 6 0 2.398955 -1.179851 2.382903 23 6 0 -5.637167 -0.774503 -1.182762 24 6 0 3.955667 -0.572923 0.480654 25 6 0 -2.976458 3.597021 -0.247350 26 6 0 5.120975 -0.529116 1.253702 27 6 0 4.036750 -0.264968 -0.881331 28 6 0 6.332998 -0.185610 0.687553 29 6 0 5.244079 0.079162 -1.459166 30 6 0 6.400911 0.121025 -0.675742 31 6 0 7.650894 0.474470 -1.265730 32 1 0 -1.516430 -1.984722 1.025798 33 1 0 -0.338438 1.115718 1.144980 34 1 0 -1.705057 0.377099 1.998837 35 1 0 -0.101385 -2.047785 -1.676927 36 1 0 -1.756116 -2.607141 -1.386209 37 1 0 -0.393860 -3.444498 -0.632650 38 1 0 -1.026620 1.258979 -1.300829 39 1 0 -2.679429 0.074200 -2.539692 40 1 0 -5.971774 -1.258430 0.891831 41 1 0 -5.066946 -0.258650 -3.176646 42 1 0 -3.653555 1.968106 2.354577 43 1 0 3.073662 -1.158550 3.221175 44 1 0 -3.098440 4.356330 -1.001423 45 1 0 5.086154 -0.769663 2.306643 46 1 0 3.136907 -0.298939 -1.476851 47 1 0 7.227906 -0.155435 1.291792 48 1 0 5.297834 0.316167 -2.511835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433277 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518760 4.240061 6.279760 0.000000 5 N 4.941260 3.369687 6.040043 2.975045 0.000000 6 N 2.557699 5.337410 8.666597 3.075629 4.858650 7 N 5.852351 4.488272 6.284074 2.841198 1.350203 8 N 7.008628 4.511296 5.880419 4.799396 2.183568 9 N 9.328522 12.824171 15.686228 9.474857 11.222040 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543444 2.883898 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141141 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210130 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251643 9.921461 4.310582 5.664616 19 C 6.520861 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583734 21 C 5.785916 3.399149 5.780885 4.212628 1.338873 22 C 1.710330 5.996367 10.105831 5.029229 5.791432 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625942 11.066696 5.110266 6.665793 25 C 6.972080 4.996814 6.157808 4.057101 2.083985 26 C 4.692452 8.701987 12.365240 6.453821 7.744186 27 C 4.963106 8.060300 10.999988 4.866375 6.835323 28 C 6.063484 9.975025 13.459733 7.382068 8.796512 29 C 6.277296 9.418533 12.211528 6.036908 8.004963 30 C 6.748448 10.301263 13.393905 7.206382 8.916856 31 C 8.171239 11.689595 14.646399 8.435217 10.171761 32 H 2.788484 2.392176 6.060764 3.295982 4.032945 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974616 6.910480 2.510323 5.181337 36 H 4.820728 3.960557 5.425675 3.092404 5.111954 37 H 3.909470 4.667879 7.042321 3.831150 5.900324 38 H 5.131483 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938882 2.573587 2.603255 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749568 5.408299 42 H 5.648147 2.990556 5.848298 4.863874 2.123803 43 H 2.442527 6.799815 11.062869 6.058489 6.586729 44 H 7.925322 5.990106 6.566872 4.655660 3.121571 45 H 4.421454 8.664868 12.603472 6.928734 7.922376 46 H 4.892310 7.451848 10.081759 3.977626 6.233315 47 H 6.760438 10.823899 14.448629 8.405990 9.670320 48 H 7.097879 9.900848 12.327840 6.218333 8.362461 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589551 10.926557 13.013875 0.000000 10 C 3.206088 2.955353 4.401927 10.343935 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578116 2.420345 3.594050 10.431931 1.543457 13 C 4.636084 3.281086 4.147204 11.760138 1.526418 14 C 2.980691 5.377076 6.881298 10.012018 2.539380 15 C 1.295235 4.924584 6.456222 8.845343 2.526131 16 C 5.505270 4.074042 4.245448 12.876850 2.557954 17 C 5.434106 3.598616 4.517772 12.113389 2.540567 18 C 1.375796 6.064684 7.816644 6.845031 4.389743 19 C 6.826807 4.960223 4.705506 14.159705 3.846174 20 C 6.768900 4.565715 4.953683 13.457307 3.829718 21 C 6.083193 2.197313 1.321075 12.483405 3.520755 22 C 2.309341 6.452532 7.902719 7.752305 4.739249 23 C 7.345141 5.140579 5.021297 14.397175 4.310287 24 C 2.448478 6.838346 8.750735 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076856 4.057656 26 C 3.734517 7.966552 9.785660 4.820134 6.773420 27 C 2.820505 6.748517 8.843591 4.820528 5.594281 28 C 4.865262 8.865846 10.773477 3.501909 7.877766 29 C 4.201955 7.785015 9.922311 3.501764 6.885854 30 C 5.056009 8.788066 10.840005 2.586259 7.930612 31 C 6.448482 9.941438 12.018978 1.159561 9.250377 32 H 3.318608 4.916930 5.905595 10.905014 2.132830 33 H 3.017788 2.715226 4.196071 9.464393 2.150590 34 H 3.977649 3.295389 3.911183 11.033730 2.194109 35 H 2.727815 5.317392 7.084553 9.207438 2.809682 36 H 4.013313 5.451974 6.765734 10.959604 2.750763 37 H 3.219199 6.383880 7.831076 10.051034 3.485416 38 H 3.789998 2.022842 4.123778 9.716348 1.926985 39 H 5.191648 3.547494 4.891109 11.394709 2.708173 40 H 7.568695 5.763562 5.187533 15.010756 4.704404 41 H 7.498561 5.172982 5.592724 13.845714 4.699414 42 H 6.386675 3.221632 2.148601 13.040626 3.915748 43 H 3.348696 7.281811 8.626862 7.722536 5.747008 44 H 7.239498 2.096557 2.144254 12.324681 4.891244 45 H 4.094884 8.304379 9.957635 5.620082 7.044977 46 H 2.438863 6.064659 8.217550 5.637022 4.838420 47 H 5.828485 9.780679 11.619514 3.483735 8.844231 48 H 4.828515 7.984400 10.186826 3.483564 7.229426 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483952 17 C 3.538368 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400562 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994423 5.376800 22 C 3.901955 4.473609 6.137143 4.769675 2.429287 23 C 5.049900 5.066364 2.783885 5.155995 6.497084 24 C 4.919797 5.544049 6.993834 5.289807 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148077 6.641885 8.275836 6.581766 4.716047 27 C 5.193601 5.854996 7.017612 5.293071 4.109040 28 C 7.334699 7.787180 9.377775 7.640224 5.960081 29 C 6.551963 7.125509 8.283531 6.557400 5.490748 30 C 7.512255 8.002899 9.385546 7.633567 6.287919 31 C 8.883954 9.332396 10.683360 8.931436 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015015 35 H 2.153178 4.161132 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678808 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587572 5.716967 3.413997 5.323642 6.974719 42 H 4.944616 2.859106 3.758214 6.230442 5.516700 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436108 4.443655 4.779985 7.212141 7.011160 45 H 6.334651 6.773818 8.533735 6.910364 4.843382 46 H 4.539676 5.299207 6.185936 4.506539 3.701971 47 H 8.272090 8.666224 10.353248 8.623251 6.853544 48 H 7.011935 7.589910 8.540373 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182267 6.836473 4.138224 4.804119 22 C 6.631673 7.218599 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715181 1.466500 9.231234 9.083479 25 C 4.525715 4.135704 7.347299 5.119574 4.766333 26 C 9.090077 9.062554 2.502876 10.450995 10.430046 27 C 8.091654 7.500111 2.474411 9.379032 8.864365 28 C 10.282301 10.051875 3.768529 11.633160 11.429286 29 C 9.407501 8.662784 3.750552 10.676323 10.014032 30 C 10.429309 9.877549 4.258803 11.740245 11.245342 31 C 11.772171 11.092162 5.685481 13.067058 12.447784 32 H 2.762476 3.830726 4.305397 3.980667 4.796937 33 H 4.117803 4.453466 3.630846 5.440120 5.704021 34 H 2.948164 4.200789 4.650997 4.234489 5.202747 35 H 4.557935 3.782473 4.044919 5.573191 4.940647 36 H 3.381488 2.936555 5.318356 4.156436 3.786627 37 H 4.560224 4.568663 4.300819 5.513718 5.517133 38 H 3.949350 2.842645 4.895407 4.994826 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353147 4.695442 7.065715 4.017386 5.210517 43 H 7.544016 8.250233 2.210283 8.889648 9.512394 44 H 5.393260 4.648684 8.085243 5.858485 5.160904 45 H 9.206342 9.448692 2.733146 10.574237 10.794314 46 H 7.338008 6.552444 2.660211 8.576770 7.901049 47 H 11.206768 11.074439 4.640932 12.568367 12.452176 48 H 9.750041 8.750473 4.615133 10.960443 10.063471 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761457 8.800996 0.000000 24 C 7.896157 2.531850 9.738072 0.000000 25 C 2.087129 7.657141 5.202364 8.122363 0.000000 26 C 8.912038 3.017937 11.033322 1.399094 9.211220 27 C 8.140910 3.764918 9.692015 1.398718 8.031312 28 C 9.995267 4.397661 12.129704 2.417545 10.091992 29 C 9.311871 4.943819 10.918180 2.418289 9.023361 30 C 10.180731 5.202235 12.081985 2.792497 10.010051 31 C 11.435960 6.605465 13.346887 4.219194 11.123310 32 H 4.767363 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780928 6.088336 4.661778 3.880025 34 H 2.642349 4.406190 5.187509 5.937273 4.126707 35 H 6.316050 4.846362 5.701783 4.825975 6.494118 36 H 5.972495 5.788608 4.296803 6.344106 6.424785 37 H 6.863834 4.692760 5.909633 5.329518 7.510077 38 H 3.744432 5.590379 5.040449 5.599351 3.221510 39 H 4.668136 7.182936 3.363000 7.318863 4.213469 40 H 4.589899 8.502857 2.156405 9.959572 5.817650 41 H 5.635232 9.353977 2.137014 9.740747 5.274194 42 H 1.077115 6.822266 4.895854 8.238244 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440975 44 H 3.128000 8.504371 5.727431 8.732383 1.077059 45 H 9.000792 2.719395 11.276772 2.156605 9.518221 46 H 7.564365 4.027193 8.791872 2.139453 7.352782 47 H 10.826386 5.055564 13.115517 3.397027 10.980844 48 H 9.685467 5.882180 11.069338 3.398071 9.184542 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492606 8.367419 33 H 5.702849 5.015426 6.812544 6.246641 7.051473 34 H 6.926122 6.455692 8.163727 7.767692 8.539653 35 H 6.178024 4.575540 7.103503 5.757196 6.927190 36 H 7.653868 6.268809 8.694715 7.498284 8.630454 37 H 6.516991 5.459080 7.590383 6.699676 7.673573 38 H 6.893173 5.304348 7.759155 6.382688 7.540152 39 H 8.694834 6.926201 9.576349 7.996846 9.269794 40 H 11.122586 10.212816 12.353141 11.537404 12.547650 41 H 11.112825 9.388599 12.037280 10.458542 11.743527 42 H 9.189146 8.637042 10.351265 9.863094 10.662402 43 H 2.908371 4.307734 4.241358 5.305491 5.281464 44 H 9.824050 8.501867 10.603484 9.386230 10.405842 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369717 3.318824 0.000000 34 H 9.909627 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970907 2.478217 4.894753 4.821676 1.768294 38 H 8.712975 4.021778 2.544818 3.482210 3.454301 39 H 10.416275 4.278370 4.487962 4.651816 3.448695 40 H 13.900903 4.516142 6.118426 4.701626 6.456242 41 H 12.881480 5.765937 6.551651 6.204200 5.486981 42 H 11.963617 4.685915 3.630384 2.540570 6.708078 43 H 6.614387 5.154724 4.596228 5.166090 5.904495 44 H 11.431836 6.842611 4.767203 5.174685 7.102910 45 H 4.570296 6.834548 5.859209 6.894227 6.664307 46 H 4.584629 5.546049 4.577474 5.998504 3.685787 47 H 2.667699 8.937587 7.673783 8.976711 8.130977 48 H 2.667345 8.015181 6.766029 8.330088 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061473 4.608891 2.381231 0.000000 40 H 4.977978 6.181914 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556933 5.337571 4.233710 43 H 6.830312 5.665795 6.565461 8.234398 9.341078 44 H 7.102100 8.264603 3.738404 4.569297 6.585286 45 H 7.989377 6.769397 7.382090 9.192571 11.158780 46 H 5.410885 4.803491 4.448937 5.924409 9.460409 47 H 9.689954 8.521311 8.766953 10.624891 13.251722 48 H 7.718223 7.075968 6.508007 7.980981 11.877221 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392855 7.468762 0.000000 44 H 5.468515 4.156261 9.291882 0.000000 45 H 11.550457 9.158613 2.244488 10.208168 0.000000 46 H 8.378194 8.119710 4.776440 7.795967 4.282052 47 H 13.082087 11.137555 4.688977 11.499925 2.448326 48 H 10.401974 10.321736 6.323696 9.439369 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199265314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801102058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2373 716. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000648 -0.000003294 -0.000002100 2 9 0.000000402 -0.000003348 -0.000000814 3 9 0.000000098 0.000000001 -0.000000519 4 8 -0.000000250 0.000001404 0.000000644 5 7 -0.000000365 -0.000001763 0.000002835 6 7 0.000000251 0.000000135 -0.000001346 7 7 -0.000000890 -0.000000260 0.000004108 8 7 -0.000001098 -0.000002105 0.000004991 9 7 -0.000000426 0.000004813 0.000000378 10 6 -0.000000021 -0.000000297 0.000000052 11 6 0.000000457 -0.000000569 -0.000001808 12 6 -0.000000215 -0.000001765 0.000001339 13 6 0.000000007 -0.000000221 -0.000000221 14 6 0.000000610 0.000000996 -0.000003118 15 6 0.000000400 -0.000001047 -0.000001718 16 6 0.000000272 -0.000001725 -0.000000580 17 6 -0.000000091 0.000001394 0.000000241 18 6 0.000000392 -0.000000689 -0.000001340 19 6 0.000000282 -0.000001718 -0.000000652 20 6 -0.000000095 0.000001501 0.000000033 21 6 -0.000000500 -0.000002890 0.000003605 22 6 0.000000547 -0.000002436 -0.000001650 23 6 0.000000089 -0.000000058 -0.000000455 24 6 0.000000189 0.000000480 -0.000000928 25 6 -0.000001055 -0.000000575 0.000005249 26 6 0.000000262 -0.000000169 -0.000001046 27 6 -0.000000074 0.000002326 -0.000000611 28 6 0.000000050 0.000000900 -0.000000600 29 6 -0.000000214 0.000003447 -0.000000273 30 6 -0.000000106 0.000002741 -0.000000256 31 6 -0.000000190 0.000003946 0.000000040 32 1 0.000000658 -0.000001816 -0.000002388 33 1 -0.000000274 -0.000001641 0.000001654 34 1 0.000000051 -0.000003162 0.000000763 35 1 0.000000410 0.000002192 -0.000002581 36 1 0.000000612 0.000001334 -0.000003184 37 1 0.000000911 0.000000722 -0.000004426 38 1 -0.000000501 0.000001427 0.000001887 39 1 -0.000000293 0.000002601 0.000000483 40 1 0.000000400 -0.000002933 -0.000001008 41 1 -0.000000244 0.000002761 0.000000237 42 1 -0.000000422 -0.000004220 0.000003159 43 1 0.000000600 -0.000003392 -0.000001685 44 1 -0.000001391 0.000000448 0.000006202 45 1 0.000000402 -0.000001592 -0.000001356 46 1 -0.000000073 0.000002863 -0.000000554 47 1 0.000000125 0.000000380 -0.000000729 48 1 -0.000000340 0.000004872 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000029 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -6.37D-12 DEPred=-4.43D-12 R= 1.44D+00 Trust test= 1.44D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.33601894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.808226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564553 2.599846 2 9 0 -3.557524 -0.954958 1.730060 3 9 0 -6.923278 -0.957162 -1.512509 4 8 0 -0.782779 0.322833 -1.210377 5 7 0 -2.190307 1.985952 0.815403 6 7 0 1.565141 -1.041408 0.233797 7 7 0 -1.982450 2.729212 -0.292481 8 7 0 -3.806085 3.454696 0.810818 9 7 0 8.666794 0.761361 -1.745558 10 6 0 -1.503947 -0.181642 -0.113380 11 6 0 -0.863045 -1.543067 0.272762 12 6 0 -1.380800 0.813995 1.059566 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774474 -2.470798 -0.935625 15 6 0 0.493389 -1.361060 0.887100 16 6 0 -3.929601 -0.772990 0.443072 17 6 0 -3.407207 -0.213516 -1.795958 18 6 0 2.658290 -0.932642 1.062054 19 6 0 -5.260553 -0.968898 0.133982 20 6 0 -4.733961 -0.399605 -2.159412 21 6 0 -3.286104 2.421698 1.449388 22 6 0 2.398955 -1.179842 2.382899 23 6 0 -5.637167 -0.774501 -1.182767 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976469 3.597022 -0.247328 26 6 0 5.120969 -0.529069 1.253710 27 6 0 4.036765 -0.265021 -0.881346 28 6 0 6.332995 -0.185570 0.687561 29 6 0 5.244097 0.079101 -1.459182 30 6 0 6.400920 0.121011 -0.675746 31 6 0 7.650905 0.474447 -1.265734 32 1 0 -1.516426 -1.984724 1.025790 33 1 0 -0.338445 1.115717 1.144993 34 1 0 -1.705064 0.377089 1.998842 35 1 0 -0.101382 -2.047767 -1.676936 36 1 0 -1.756112 -2.607128 -1.386222 37 1 0 -0.393855 -3.444487 -0.632667 38 1 0 -1.026623 1.258993 -1.300816 39 1 0 -2.679431 0.074225 -2.539687 40 1 0 -5.971773 -1.258449 0.891821 41 1 0 -5.066947 -0.258627 -3.176646 42 1 0 -3.653569 1.968088 2.354586 43 1 0 3.073661 -1.158541 3.221171 44 1 0 -3.098451 4.356335 -1.001398 45 1 0 5.086140 -0.769570 2.306661 46 1 0 3.136930 -0.299027 -1.476876 47 1 0 7.227895 -0.155357 1.291810 48 1 0 5.297861 0.316064 -2.511859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518754 4.240062 6.279760 0.000000 5 N 4.941250 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075633 4.858658 7 N 5.852339 4.488277 6.284075 2.841197 1.350203 8 N 7.008620 4.511301 5.880411 4.799393 2.183568 9 N 9.328522 12.824181 15.686236 9.474871 11.222067 10 C 3.786708 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344833 2.384895 3.809207 12 C 3.543435 2.883901 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141136 6.358591 2.807122 4.993326 15 C 1.743285 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282612 17 C 6.196999 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251646 9.921463 4.310582 5.664620 19 C 6.520860 2.334089 2.340026 4.850395 4.315309 20 C 7.351502 4.101269 2.349992 4.127277 4.583731 21 C 5.785908 3.399154 5.780879 4.212626 1.338873 22 C 1.710330 5.996367 10.105831 5.029225 5.791427 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625947 11.066699 5.110270 6.665804 25 C 6.972070 4.996819 6.157806 4.057098 2.083985 26 C 4.692452 8.701984 12.365238 6.453813 7.744172 27 C 4.963107 8.060315 10.999999 4.866399 6.835369 28 C 6.063484 9.975024 13.459733 7.382065 8.796506 29 C 6.277297 9.418549 12.211539 6.036932 8.005009 30 C 6.748448 10.301272 13.393911 7.206392 8.916877 31 C 8.171240 11.689604 14.646406 8.435229 10.171786 32 H 2.788484 2.392174 6.060767 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072517 34 H 3.184653 2.297433 6.429585 3.339557 2.055341 35 H 4.386741 4.974612 6.910479 2.510324 5.181337 36 H 4.820731 3.960551 5.425674 3.092405 5.111953 37 H 3.909478 4.667873 7.042320 3.831150 5.900324 38 H 5.131474 4.526947 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938881 2.573587 2.603255 5.817675 4.983118 41 H 8.298858 5.180637 2.589067 4.749568 5.408294 42 H 5.648142 2.990561 5.848291 4.863873 2.123803 43 H 2.442527 6.799814 11.062869 6.058484 6.586723 44 H 7.925311 5.990112 6.566871 4.655657 3.121571 45 H 4.421453 8.664857 12.603466 6.928716 7.922337 46 H 4.892312 7.451871 10.081775 3.977669 6.233388 47 H 6.760437 10.823894 14.448626 8.405980 9.670299 48 H 7.097880 9.900870 12.327856 6.218367 8.362527 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589552 10.926586 13.013910 0.000000 10 C 3.206092 2.955353 4.401925 10.343947 0.000000 11 C 2.479771 4.452520 5.824829 10.010087 1.553492 12 C 3.578125 2.420345 3.594050 10.431953 1.543457 13 C 4.636087 3.281087 4.147200 11.760149 1.526418 14 C 2.980688 5.377076 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505273 4.074046 4.245448 12.876860 2.557954 17 C 5.434109 3.598614 4.517761 12.113399 2.540567 18 C 1.375796 6.064685 7.816650 6.845031 4.389745 19 C 6.826809 4.960227 4.705504 14.159714 3.846174 20 C 6.768902 4.565714 4.953671 13.457316 3.829718 21 C 6.083201 2.197313 1.321075 12.483436 3.520754 22 C 2.309340 6.452524 7.902716 7.752306 4.739246 23 C 7.345143 5.140580 5.021289 14.397184 4.310287 24 C 2.448478 6.838355 8.750748 5.378755 5.505760 25 C 6.509433 1.320305 1.352107 12.076889 4.057655 26 C 3.734518 7.966534 9.785645 4.820135 6.773415 27 C 2.820505 6.748566 8.843643 4.820528 5.594302 28 C 4.865264 8.865836 10.773471 3.501910 7.877764 29 C 4.201956 7.785066 9.922365 3.501764 6.885874 30 C 5.056010 8.788088 10.840031 2.586259 7.930622 31 C 6.448483 9.941464 12.019009 1.159561 9.250388 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017799 2.715225 4.196072 9.464418 2.150590 34 H 3.977658 3.295388 3.911184 11.033751 2.194109 35 H 2.727812 5.317392 7.084550 9.207434 2.809683 36 H 4.013310 5.451974 6.765729 10.959599 2.750763 37 H 3.219195 6.383880 7.831073 10.051022 3.485416 38 H 3.790003 2.022841 4.123775 9.716367 1.926985 39 H 5.191651 3.547488 4.891096 11.394719 2.708172 40 H 7.568697 5.763567 5.187534 15.010765 4.704404 41 H 7.498563 5.172978 5.592710 13.845723 4.699414 42 H 6.386685 3.221632 2.148601 13.040657 3.915747 43 H 3.348696 7.281802 8.626858 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324715 4.891243 45 H 4.094886 8.304334 9.957592 5.620082 7.044962 46 H 2.438862 6.064740 8.217630 5.637022 4.838454 47 H 5.828487 9.780653 11.619491 3.483735 8.844225 48 H 4.828515 7.984476 10.186905 3.483564 7.229454 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573062 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473605 6.137142 4.769678 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993838 5.289805 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148079 6.641875 8.275832 6.581774 4.716048 27 C 5.193602 5.855034 7.017628 5.293055 4.109041 28 C 7.334701 7.787178 9.377774 7.640230 5.960082 29 C 6.551964 7.125546 8.283548 6.557385 5.490749 30 C 7.512257 8.002917 9.385555 7.633563 6.287920 31 C 8.883956 9.332416 10.683369 8.931431 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015018 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758210 6.230440 5.516703 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011158 45 H 6.334654 6.773790 8.533724 6.910383 4.843384 46 H 4.539676 5.299267 6.185963 4.506509 3.701972 47 H 8.272092 8.666210 10.353242 8.623262 6.853545 48 H 7.011936 7.589962 8.540397 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743562 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410688 4.182258 6.836479 4.138222 4.804110 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715184 1.466500 9.231238 9.083482 25 C 4.525717 4.135697 7.347302 5.119576 4.766327 26 C 9.090074 9.062551 2.502876 10.450993 10.430043 27 C 8.091669 7.500126 2.474412 9.379044 8.864378 28 C 10.282300 10.051874 3.768529 11.633160 11.429285 29 C 9.407516 8.662799 3.750553 10.676336 10.014046 30 C 10.429317 9.877556 4.258803 11.740252 11.245348 31 C 11.772181 11.092171 5.685481 13.067066 12.447792 32 H 2.762476 3.830729 4.305397 3.980668 4.796941 33 H 4.117804 4.453465 3.630851 5.440121 5.704021 34 H 2.948163 4.200787 4.651003 4.234488 5.202744 35 H 4.557933 3.782475 4.044918 5.573189 4.940648 36 H 3.381484 2.936558 5.318355 4.156432 3.786629 37 H 4.560221 4.568666 4.300818 5.513715 5.517134 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353146 4.695434 7.065723 4.017383 5.210508 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393262 4.648677 8.085244 5.858488 5.160897 45 H 9.206332 9.448683 2.733147 10.574229 10.794306 46 H 7.338031 6.552468 2.660212 8.576789 7.901069 47 H 11.206763 11.074433 4.640932 12.568363 12.452172 48 H 9.750062 8.750496 4.615133 10.960462 10.063491 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761451 8.800996 0.000000 24 C 7.896170 2.531850 9.738075 0.000000 25 C 2.087128 7.657134 5.202361 8.122373 0.000000 26 C 8.912025 3.017936 11.033319 1.399095 9.211202 27 C 8.140958 3.764919 9.692027 1.398718 8.031363 28 C 9.995263 4.397660 12.129704 2.417545 10.091983 29 C 9.311920 4.943820 10.918193 2.418290 9.023416 30 C 10.180755 5.202235 12.081992 2.792497 10.010075 31 C 11.435989 6.605466 13.346895 4.219194 11.123340 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780921 6.088336 4.661790 3.880025 34 H 2.642349 4.406190 5.187507 5.937285 4.126707 35 H 6.316049 4.846364 5.701782 4.825973 6.494116 36 H 5.972491 5.788610 4.296801 6.344104 6.424782 37 H 6.863832 4.692765 5.909633 5.329514 7.510075 38 H 3.744430 5.590373 5.040451 5.599356 3.221507 39 H 4.668126 7.182934 3.363000 7.318867 4.213459 40 H 4.589900 8.502857 2.156405 9.959575 5.817655 41 H 5.635222 9.353976 2.137014 9.740750 5.274184 42 H 1.077115 6.822266 4.895847 8.238258 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440968 44 H 3.128000 8.504363 5.727429 8.732392 1.077059 45 H 9.000754 2.719393 11.276765 2.156605 9.518174 46 H 7.564438 4.027196 8.791890 2.139454 7.352865 47 H 10.826367 5.055562 13.115513 3.397027 10.980816 48 H 9.685537 5.882181 11.069356 3.398071 9.184624 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492604 8.367419 33 H 5.702837 5.015472 6.812540 6.246685 7.051494 34 H 6.926116 6.455726 8.163727 7.767726 8.539671 35 H 6.178032 4.575523 7.103508 5.757181 6.927186 36 H 7.653876 6.268795 8.694721 7.498271 8.630451 37 H 6.517006 5.459051 7.590392 6.699649 7.673564 38 H 6.893160 5.304383 7.759148 6.382723 7.540166 39 H 8.694830 6.926217 9.576348 7.996862 9.269802 40 H 11.122585 10.212828 12.353141 11.537417 12.547657 41 H 11.112822 9.388611 12.037279 10.458554 11.743534 42 H 9.189137 8.637087 10.351264 9.863141 10.662427 43 H 2.908369 4.307737 4.241357 5.305493 5.281464 44 H 9.824029 8.501920 10.603473 9.386287 10.405866 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369740 3.318822 0.000000 34 H 9.909647 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970896 2.478216 4.894754 4.821676 1.768294 38 H 8.712993 4.021778 2.544818 3.482210 3.454302 39 H 10.416284 4.278373 4.487961 4.651813 3.448699 40 H 13.900911 4.516142 6.118426 4.701626 6.456239 41 H 12.881488 5.765941 6.551649 6.204197 5.486983 42 H 11.963645 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596220 5.166088 5.904497 44 H 11.431866 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859173 6.894203 6.664324 46 H 4.584628 5.546046 4.577546 5.998554 3.685754 47 H 2.667699 8.937589 7.673766 8.976701 8.130988 48 H 2.667345 8.015179 6.766090 8.330133 5.952867 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337562 4.233709 43 H 6.830314 5.665800 6.565453 8.234396 9.341078 44 H 7.102097 8.264601 3.738401 4.569286 6.585291 45 H 7.989393 6.769429 7.382061 9.192560 11.158773 46 H 5.410860 4.803441 4.449000 5.924436 9.460427 47 H 9.689965 8.521329 8.766936 10.624885 13.251718 48 H 7.718202 7.075926 6.508060 7.981006 11.877238 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468505 4.156261 9.291873 0.000000 45 H 11.550449 9.158580 2.244481 10.208118 0.000000 46 H 8.378212 8.119777 4.776443 7.796053 4.282053 47 H 13.082083 11.137539 4.688973 11.499895 2.448325 48 H 10.401993 10.321801 6.323699 9.439456 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195499924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797336653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000688 -0.000003203 -0.000001858 2 9 0.000000413 -0.000003338 -0.000000818 3 9 0.000000176 0.000000011 -0.000000522 4 8 -0.000000189 0.000001326 0.000000606 5 7 -0.000000684 -0.000001768 0.000003197 6 7 0.000000517 0.000000188 -0.000001469 7 7 -0.000000785 -0.000000037 0.000003670 8 7 -0.000000697 -0.000002289 0.000005114 9 7 -0.000000457 0.000004838 0.000000400 10 6 0.000000099 -0.000000258 -0.000000040 11 6 0.000000384 -0.000000686 -0.000001947 12 6 -0.000000117 -0.000001893 0.000001337 13 6 0.000000138 -0.000000204 0.000000025 14 6 0.000000599 0.000001031 -0.000003070 15 6 0.000000473 -0.000001068 -0.000001707 16 6 0.000000111 -0.000001775 -0.000000449 17 6 -0.000000227 0.000001413 -0.000000057 18 6 0.000000270 -0.000000612 -0.000001312 19 6 0.000000228 -0.000001691 -0.000000785 20 6 -0.000000144 0.000001486 0.000000036 21 6 -0.000000815 -0.000002815 0.000003696 22 6 0.000000514 -0.000002540 -0.000001769 23 6 0.000000094 -0.000000073 -0.000000317 24 6 0.000000105 0.000000514 -0.000001060 25 6 -0.000001228 -0.000000503 0.000005187 26 6 0.000000117 -0.000000240 -0.000001026 27 6 -0.000000010 0.000002335 -0.000000462 28 6 0.000000131 0.000000880 -0.000000581 29 6 -0.000000344 0.000003466 -0.000000281 30 6 -0.000000275 0.000002730 -0.000000249 31 6 0.000000018 0.000003954 -0.000000058 32 1 0.000000597 -0.000001814 -0.000002344 33 1 -0.000000194 -0.000001615 0.000001640 34 1 0.000000019 -0.000003182 0.000000835 35 1 0.000000430 0.000002219 -0.000002599 36 1 0.000000584 0.000001332 -0.000003189 37 1 0.000000921 0.000000720 -0.000004413 38 1 -0.000000534 0.000001443 0.000001931 39 1 -0.000000239 0.000002604 0.000000451 40 1 0.000000447 -0.000002914 -0.000001020 41 1 -0.000000219 0.000002754 0.000000250 42 1 -0.000000347 -0.000004204 0.000003011 43 1 0.000000559 -0.000003427 -0.000001716 44 1 -0.000001355 0.000000380 0.000006247 45 1 0.000000417 -0.000001629 -0.000001352 46 1 -0.000000050 0.000002897 -0.000000536 47 1 0.000000182 0.000000351 -0.000000715 48 1 -0.000000325 0.000004908 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000054 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -1.50D-11 DEPred=-7.81D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-4.70014876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 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0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00001 -0.00001 3.13453 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.945649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564568 2.599857 2 9 0 -3.557523 -0.954923 1.730071 3 9 0 -6.923279 -0.957164 -1.512496 4 8 0 -0.782775 0.322806 -1.210388 5 7 0 -2.190291 1.985957 0.815375 6 7 0 1.565136 -1.041411 0.233808 7 7 0 -1.982435 2.729201 -0.292520 8 7 0 -3.806057 3.454714 0.810783 9 7 0 8.666770 0.761417 -1.745553 10 6 0 -1.503943 -0.181652 -0.113384 11 6 0 -0.863048 -1.543075 0.272775 12 6 0 -1.380788 0.813999 1.059549 13 6 0 -2.968586 -0.394128 -0.487053 14 6 0 -0.774481 -2.470821 -0.935601 15 6 0 0.493386 -1.361068 0.887112 16 6 0 -3.929601 -0.772975 0.443080 17 6 0 -3.407204 -0.213545 -1.795960 18 6 0 2.658287 -0.932651 1.062063 19 6 0 -5.260555 -0.968880 0.133995 20 6 0 -4.733959 -0.399633 -2.159410 21 6 0 -3.286081 2.421719 1.449361 22 6 0 2.398955 -1.179859 2.382908 23 6 0 -5.637167 -0.774504 -1.182758 24 6 0 3.955663 -0.572923 0.480658 25 6 0 -2.976447 3.597020 -0.247371 26 6 0 5.120981 -0.529162 1.253694 27 6 0 4.036734 -0.264916 -0.881316 28 6 0 6.333002 -0.185649 0.687545 29 6 0 5.244061 0.079221 -1.459152 30 6 0 6.400903 0.121039 -0.675740 31 6 0 7.650884 0.474491 -1.265728 32 1 0 -1.516433 -1.984720 1.025807 33 1 0 -0.338432 1.115718 1.144969 34 1 0 -1.705051 0.377107 1.998833 35 1 0 -0.101387 -2.047802 -1.676917 36 1 0 -1.756119 -2.607153 -1.386197 37 1 0 -0.393865 -3.444508 -0.632632 38 1 0 -1.026616 1.258965 -1.300840 39 1 0 -2.679427 0.074178 -2.539695 40 1 0 -5.971775 -1.258413 0.891839 41 1 0 -5.066945 -0.258671 -3.176646 42 1 0 -3.653544 1.968121 2.354567 43 1 0 3.073663 -1.158556 3.221178 44 1 0 -3.098428 4.356325 -1.001449 45 1 0 5.086170 -0.769754 2.306625 46 1 0 3.136884 -0.298853 -1.476827 47 1 0 7.227918 -0.155510 1.291774 48 1 0 5.297808 0.316266 -2.511812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518766 4.240061 6.279760 0.000000 5 N 4.941269 3.369683 6.040044 2.975045 0.000000 6 N 2.557699 5.337407 8.666595 3.075626 4.858643 7 N 5.852361 4.488268 6.284073 2.841198 1.350203 8 N 7.008637 4.511292 5.880423 4.799398 2.183568 9 N 9.328522 12.824162 15.686219 9.474845 11.222015 10 C 3.786719 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119268 6.344831 2.384896 3.809207 12 C 3.543453 2.883896 6.361733 2.398230 1.445131 13 C 4.970092 2.361562 4.124093 2.411426 2.822564 14 C 3.954056 4.141145 6.358592 2.807121 4.993326 15 C 1.743286 4.157571 7.805650 2.977167 4.290669 16 C 5.210134 1.351995 3.580547 3.719839 3.282607 17 C 6.197004 3.606263 3.605012 2.741932 3.624605 18 C 2.533484 6.251642 9.921460 4.310582 5.664612 19 C 6.520863 2.334089 2.340026 4.850394 4.315305 20 C 7.351505 4.101269 2.349992 4.127277 4.583736 21 C 5.785924 3.399145 5.780888 4.212629 1.338873 22 C 1.710330 5.996368 10.105831 5.029233 5.791436 23 C 7.462259 3.583579 1.340215 4.976944 4.847024 24 C 3.971426 7.625938 11.066693 5.110261 6.665783 25 C 6.972090 4.996809 6.157810 4.057102 2.083985 26 C 4.692453 8.701991 12.365242 6.453827 7.744201 27 C 4.963104 8.060285 10.999977 4.866351 6.835279 28 C 6.063485 9.975026 13.459733 7.382071 8.796519 29 C 6.277295 9.418518 12.211516 6.036884 8.004918 30 C 6.748447 10.301256 13.393899 7.206372 8.916836 31 C 8.171240 11.689587 14.646391 8.435205 10.171738 32 H 2.788484 2.392179 6.060762 3.295982 4.032944 33 H 3.236974 3.872008 7.397241 2.524650 2.072518 34 H 3.184667 2.297430 6.429589 3.339557 2.055341 35 H 4.386736 4.974619 6.910481 2.510322 5.181337 36 H 4.820725 3.960562 5.425676 3.092404 5.111955 37 H 3.909463 4.667883 7.042322 3.831149 5.900324 38 H 5.131491 4.526943 6.302909 0.971615 2.522107 39 H 6.390493 4.478951 4.486545 2.329412 3.892384 40 H 6.938883 2.573587 2.603255 5.817674 4.983112 41 H 8.298860 5.180636 2.589067 4.749568 5.408302 42 H 5.648154 2.990552 5.848303 4.863875 2.123803 43 H 2.442528 6.799816 11.062870 6.058493 6.586734 44 H 7.925332 5.990102 6.566874 4.655661 3.121571 45 H 4.421456 8.664879 12.603479 6.928750 7.922414 46 H 4.892307 7.451825 10.081742 3.977584 6.233244 47 H 6.760440 10.823905 14.448632 8.405999 9.670341 48 H 7.097877 9.900827 12.327823 6.218298 8.362396 6 7 8 9 10 6 N 0.000000 7 N 5.203825 0.000000 8 N 7.028354 2.251498 0.000000 9 N 7.589550 10.926530 13.013843 0.000000 10 C 3.206084 2.955353 4.401928 10.343924 0.000000 11 C 2.479771 4.452520 5.824831 10.010083 1.553492 12 C 3.578108 2.420345 3.594050 10.431912 1.543457 13 C 4.636081 3.281085 4.147206 11.760128 1.526418 14 C 2.980694 5.377076 6.881300 10.012023 2.539380 15 C 1.295235 4.924584 6.456222 8.845342 2.526131 16 C 5.505268 4.074040 4.245448 12.876841 2.557954 17 C 5.434104 3.598619 4.517778 12.113378 2.540567 18 C 1.375796 6.064681 7.816640 6.845031 4.389742 19 C 6.826805 4.960220 4.705507 14.159696 3.846174 20 C 6.768897 4.565717 4.953690 13.457297 3.829718 21 C 6.083185 2.197314 1.321075 12.483377 3.520756 22 C 2.309340 6.452538 7.902723 7.752306 4.739252 23 C 7.345139 5.140578 5.021301 14.397167 4.310287 24 C 2.448477 6.838337 8.750723 5.378755 5.505750 25 C 6.509420 1.320305 1.352107 12.076824 4.057657 26 C 3.734515 7.966570 9.785676 4.820135 6.773425 27 C 2.820504 6.748468 8.843541 4.820529 5.594261 28 C 4.865260 8.865855 10.773484 3.501910 7.877767 29 C 4.201954 7.784965 9.922258 3.501764 6.885834 30 C 5.056008 8.788045 10.839980 2.586259 7.930603 31 C 6.448481 9.941413 12.018949 1.159561 9.250367 32 H 3.318608 4.916930 5.905595 10.905014 2.132830 33 H 3.017779 2.715226 4.196071 9.464370 2.150590 34 H 3.977641 3.295389 3.911183 11.033712 2.194109 35 H 2.727817 5.317392 7.084554 9.207442 2.809682 36 H 4.013315 5.451975 6.765737 10.959608 2.750764 37 H 3.219204 6.383880 7.831077 10.051045 3.485416 38 H 3.789994 2.022843 4.123779 9.716329 1.926985 39 H 5.191644 3.547498 4.891117 11.394698 2.708173 40 H 7.568694 5.763559 5.187531 15.010748 4.704404 41 H 7.498558 5.172985 5.592733 13.845705 4.699414 42 H 6.386667 3.221632 2.148601 13.040600 3.915749 43 H 3.348696 7.281818 8.626866 7.722536 5.747010 44 H 7.239491 2.096557 2.144253 12.324647 4.891245 45 H 4.094881 8.304421 9.957679 5.620083 7.044991 46 H 2.438863 6.064579 8.217472 5.637023 4.838387 47 H 5.828483 9.780703 11.619539 3.483735 8.844238 48 H 4.828515 7.984325 10.186748 3.483564 7.229398 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516089 2.524411 0.000000 14 C 1.526017 3.890793 3.054169 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839039 4.483952 17 C 3.538367 3.649129 1.392205 3.573058 4.871374 18 C 3.659972 4.400558 5.861012 4.259170 2.213808 19 C 4.437006 4.368970 2.443187 4.850229 5.816256 20 C 4.712423 4.803994 2.431738 4.633033 6.126238 21 C 4.793228 2.523263 3.432127 5.994425 5.376799 22 C 3.901955 4.473612 6.137145 4.769673 2.429287 23 C 5.049899 5.066364 2.783885 5.155996 6.497084 24 C 4.919796 5.544040 6.993830 5.289808 3.574037 25 C 5.581898 3.464011 3.998345 6.491611 6.157063 26 C 6.148075 6.641895 8.275840 6.581757 4.716046 27 C 5.193600 5.854960 7.017596 5.293086 4.109039 28 C 7.334697 7.787184 9.377776 7.640218 5.960080 29 C 6.551962 7.125474 8.283514 6.557413 5.490747 30 C 7.512253 8.002883 9.385538 7.633571 6.287917 31 C 8.883952 9.332378 10.683351 8.931440 7.696348 32 H 1.090422 2.802207 2.632010 2.152652 2.108922 33 H 2.846950 1.088502 3.443957 4.169193 2.625429 34 H 2.715759 1.085484 2.893259 4.193752 3.015013 35 H 2.153178 4.161131 3.517278 1.086992 2.720220 36 H 2.163798 4.222183 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676978 3.756099 3.736591 39 H 3.718162 3.897224 2.125150 3.560753 4.885661 40 H 5.153966 5.039859 3.415769 5.641041 6.465978 41 H 5.587571 5.716968 3.413997 5.323640 6.974718 42 H 4.944616 2.859106 3.758216 6.230443 5.516698 43 H 4.933421 5.329704 7.130505 5.814557 3.485213 44 H 6.436108 4.443655 4.779986 7.212142 7.011160 45 H 6.334648 6.773847 8.533746 6.910346 4.843380 46 H 4.539675 5.299151 6.185910 4.506567 3.701970 47 H 8.272088 8.666239 10.353254 8.623240 6.853543 48 H 7.011934 7.589861 8.540350 6.864764 6.119526 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743559 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410687 4.182272 6.836468 4.138224 4.804124 22 C 6.631674 7.218600 1.368574 7.985626 8.492342 23 C 2.357782 2.379796 8.595277 1.383277 1.382086 24 C 7.887891 7.715177 1.466500 9.231231 9.083476 25 C 4.525713 4.135708 7.347296 5.119573 4.766338 26 C 9.090081 9.062557 2.502876 10.450998 10.430048 27 C 8.091640 7.500095 2.474411 9.379019 8.864352 28 C 10.282302 10.051875 3.768529 11.633161 11.429286 29 C 9.407486 8.662767 3.750552 10.676309 10.014018 30 C 10.429301 9.877540 4.258802 11.740238 11.245334 31 C 11.772163 11.092153 5.685481 13.067050 12.447775 32 H 2.762476 3.830724 4.305398 3.980667 4.796935 33 H 4.117803 4.453467 3.630841 5.440120 5.704022 34 H 2.948164 4.200791 4.650992 4.234490 5.202748 35 H 4.557937 3.782472 4.044919 5.573193 4.940646 36 H 3.381492 2.936553 5.318356 4.156440 3.786626 37 H 4.560227 4.568661 4.300820 5.513721 5.517131 38 H 3.949349 2.842645 4.895406 4.994825 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353147 4.695447 7.065709 4.017387 5.210523 43 H 7.544018 8.250234 2.210283 8.889650 9.512395 44 H 5.393258 4.648688 8.085240 5.858483 5.160908 45 H 9.206352 9.448702 2.733146 10.574246 10.794322 46 H 7.337986 6.552420 2.660210 8.576750 7.901028 47 H 11.206773 11.074443 4.640932 12.568372 12.452180 48 H 9.750020 8.750450 4.615132 10.960424 10.063451 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761460 8.800997 0.000000 24 C 7.896146 2.531850 9.738069 0.000000 25 C 2.087129 7.657146 5.202365 8.122352 0.000000 26 C 8.912052 3.017939 11.033324 1.399094 9.211238 27 C 8.140865 3.764916 9.692003 1.398718 8.031260 28 C 9.995273 4.397662 12.129705 2.417545 10.092001 29 C 9.311824 4.943818 10.918167 2.418289 9.023307 30 C 10.180709 5.202235 12.081978 2.792496 10.010027 31 C 11.435935 6.605466 13.346879 4.219194 11.123282 32 H 4.767363 4.221349 4.829371 5.677517 5.908336 33 H 3.238352 3.780933 6.088337 4.661767 3.880025 34 H 2.642349 4.406192 5.187510 5.937264 4.126708 35 H 6.316051 4.846361 5.701784 4.825977 6.494119 36 H 5.972497 5.788606 4.296804 6.344107 6.424787 37 H 6.863835 4.692756 5.909634 5.329523 7.510078 38 H 3.744433 5.590385 5.040449 5.599345 3.221511 39 H 4.668142 7.182938 3.363000 7.318859 4.213476 40 H 4.589897 8.502858 2.156405 9.959568 5.817647 41 H 5.635239 9.353978 2.137014 9.740744 5.274200 42 H 1.077115 6.822267 4.895858 8.238233 3.143541 43 H 7.510263 1.076282 9.768353 2.937915 8.440982 44 H 3.128000 8.504377 5.727432 8.732372 1.077059 45 H 9.000832 2.719398 11.276780 2.156604 9.518266 46 H 7.564295 4.027190 8.791853 2.139453 7.352700 47 H 10.826408 5.055566 13.115521 3.397027 10.980870 48 H 9.685399 5.882178 11.069320 3.398071 9.184461 26 27 28 29 30 26 C 0.000000 27 C 2.409084 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782951 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798959 6.118211 8.060069 7.492607 8.367419 33 H 5.702862 5.015382 6.812549 6.246599 7.051454 34 H 6.926130 6.455660 8.163730 7.767661 8.539638 35 H 6.178015 4.575555 7.103496 5.757209 6.927193 36 H 7.653860 6.268822 8.694709 7.498296 8.630457 37 H 6.516977 5.459108 7.590374 6.699702 7.673582 38 H 6.893185 5.304313 7.759160 6.382653 7.540137 39 H 8.694837 6.926184 9.576350 7.996828 9.269785 40 H 11.122589 10.212805 12.353142 11.537392 12.547644 41 H 11.112827 9.388587 12.037280 10.458528 11.743520 42 H 9.189158 8.637000 10.351270 9.863051 10.662381 43 H 2.908374 4.307732 4.241361 5.305489 5.281464 44 H 9.824069 8.501814 10.603495 9.386172 10.405817 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862376 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369696 3.318825 0.000000 34 H 9.909610 2.561363 1.772647 0.000000 35 H 8.162643 3.051402 4.245831 4.686476 0.000000 36 H 9.899634 2.502526 4.719788 4.512964 1.770743 37 H 8.970917 2.478217 4.894752 4.821676 1.768294 38 H 8.712959 4.021778 2.544818 3.482210 3.454300 39 H 10.416265 4.278367 4.487963 4.651818 3.448692 40 H 13.900896 4.516142 6.118425 4.701626 6.456245 41 H 12.881472 5.765934 6.551652 6.204202 5.486980 42 H 11.963593 4.685915 3.630384 2.540570 6.708078 43 H 6.614388 5.154725 4.596233 5.166092 5.904493 44 H 11.431806 6.842611 4.767203 5.174685 7.102911 45 H 4.570297 6.834545 5.859245 6.894252 6.664290 46 H 4.584629 5.546051 4.577406 5.998455 3.685818 47 H 2.667700 8.937585 7.673801 8.976723 8.130966 48 H 2.667345 8.015183 6.765971 8.330045 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061469 4.608887 2.381232 0.000000 40 H 4.977982 6.181918 5.966543 4.938703 0.000000 41 H 4.436513 6.201552 4.705967 2.493339 4.286114 42 H 6.206986 6.988950 4.556934 5.337577 4.233709 43 H 6.830310 5.665790 6.565467 8.234400 9.341079 44 H 7.102102 8.264604 3.738405 4.569305 6.585283 45 H 7.989361 6.769367 7.382117 9.192580 11.158788 46 H 5.410909 4.803540 4.448876 5.924383 9.460391 47 H 9.689944 8.521293 8.766968 10.624896 13.251726 48 H 7.718242 7.076007 6.507955 7.980956 11.877203 41 42 43 44 45 41 H 0.000000 42 H 6.127857 0.000000 43 H 10.392856 7.468764 0.000000 44 H 5.468522 4.156261 9.291889 0.000000 45 H 11.550464 9.158649 2.244495 10.208216 0.000000 46 H 8.378174 8.119646 4.776436 7.795882 4.282052 47 H 13.082090 11.137574 4.688980 11.499954 2.448327 48 H 10.401954 10.321674 6.323694 9.439282 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900674 0.0620359 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4202801276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3804638021 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003369 -0.000002228 2 9 0.000000387 -0.000003345 -0.000000852 3 9 0.000000039 -0.000000008 -0.000000523 4 8 -0.000000285 0.000001439 0.000000669 5 7 -0.000000384 -0.000001687 0.000002770 6 7 -0.000000009 0.000000052 -0.000001263 7 7 -0.000000867 -0.000000350 0.000004226 8 7 -0.000001294 -0.000002163 0.000005067 9 7 -0.000000418 0.000004798 0.000000370 10 6 -0.000000078 -0.000000361 0.000000091 11 6 0.000000496 -0.000000503 -0.000001703 12 6 -0.000000239 -0.000001738 0.000001336 13 6 -0.000000107 -0.000000234 -0.000000349 14 6 0.000000623 0.000000988 -0.000003142 15 6 0.000000438 -0.000000965 -0.000001785 16 6 0.000000390 -0.000001692 -0.000000651 17 6 0.000000020 0.000001383 0.000000445 18 6 0.000000383 -0.000000721 -0.000001449 19 6 0.000000353 -0.000001730 -0.000000544 20 6 -0.000000058 0.000001514 0.000000008 21 6 -0.000000342 -0.000002943 0.000003607 22 6 0.000000555 -0.000002390 -0.000001479 23 6 0.000000059 -0.000000052 -0.000000534 24 6 0.000000352 0.000000482 -0.000000870 25 6 -0.000000925 -0.000000579 0.000005209 26 6 0.000000330 -0.000000133 -0.000001078 27 6 -0.000000066 0.000002337 -0.000000711 28 6 -0.000000013 0.000000911 -0.000000653 29 6 -0.000000086 0.000003444 -0.000000222 30 6 -0.000000055 0.000002746 -0.000000296 31 6 -0.000000378 0.000003923 0.000000133 32 1 0.000000705 -0.000001815 -0.000002417 33 1 -0.000000319 -0.000001645 0.000001664 34 1 0.000000067 -0.000003144 0.000000706 35 1 0.000000393 0.000002171 -0.000002567 36 1 0.000000633 0.000001335 -0.000003180 37 1 0.000000901 0.000000729 -0.000004437 38 1 -0.000000484 0.000001426 0.000001863 39 1 -0.000000323 0.000002597 0.000000503 40 1 0.000000369 -0.000002943 -0.000001002 41 1 -0.000000264 0.000002765 0.000000220 42 1 -0.000000421 -0.000004177 0.000003148 43 1 0.000000643 -0.000003373 -0.000001642 44 1 -0.000001408 0.000000501 0.000006159 45 1 0.000000399 -0.000001575 -0.000001363 46 1 -0.000000086 0.000002849 -0.000000559 47 1 0.000000108 0.000000392 -0.000000737 48 1 -0.000000344 0.000004854 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006159 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 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= 6.59D-11 DEPred=-2.95D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.47171013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47399 0.52601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 -0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.695840D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599852 2 9 0 -3.557524 -0.954942 1.730065 3 9 0 -6.923278 -0.957163 -1.512503 4 8 0 -0.782777 0.322821 -1.210382 5 7 0 -2.190300 1.985955 0.815391 6 7 0 1.565139 -1.041409 0.233802 7 7 0 -1.982444 2.729207 -0.292499 8 7 0 -3.806074 3.454704 0.810801 9 7 0 8.666783 0.761386 -1.745557 10 6 0 -1.503945 -0.181646 -0.113382 11 6 0 -0.863046 -1.543070 0.272768 12 6 0 -1.380794 0.813997 1.059558 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774477 -2.470809 -0.935613 15 6 0 0.493388 -1.361063 0.887105 16 6 0 -3.929601 -0.772983 0.443076 17 6 0 -3.407205 -0.213529 -1.795959 18 6 0 2.658289 -0.932646 1.062058 19 6 0 -5.260554 -0.968890 0.133987 20 6 0 -4.733960 -0.399618 -2.159411 21 6 0 -3.286094 2.421707 1.449375 22 6 0 2.398955 -1.179849 2.382904 23 6 0 -5.637167 -0.774503 -1.182763 24 6 0 3.955667 -0.572923 0.480654 25 6 0 -2.976460 3.597020 -0.247348 26 6 0 5.120975 -0.529113 1.253702 27 6 0 4.036751 -0.264972 -0.881332 28 6 0 6.332999 -0.185608 0.687553 29 6 0 5.244080 0.079157 -1.459168 30 6 0 6.400912 0.121023 -0.675743 31 6 0 7.650896 0.474467 -1.265732 32 1 0 -1.516429 -1.984721 1.025798 33 1 0 -0.338440 1.115718 1.144983 34 1 0 -1.705059 0.377098 1.998838 35 1 0 -0.101384 -2.047783 -1.676927 36 1 0 -1.756115 -2.607139 -1.386210 37 1 0 -0.393859 -3.444497 -0.632650 38 1 0 -1.026620 1.258981 -1.300827 39 1 0 -2.679429 0.074204 -2.539691 40 1 0 -5.971774 -1.258433 0.891829 41 1 0 -5.066946 -0.258647 -3.176646 42 1 0 -3.653558 1.968103 2.354577 43 1 0 3.073662 -1.158547 3.221175 44 1 0 -3.098441 4.356330 -1.001422 45 1 0 5.086154 -0.769657 2.306644 46 1 0 3.136908 -0.298945 -1.476853 47 1 0 7.227906 -0.155430 1.291793 48 1 0 5.297836 0.316159 -2.511837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941259 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666597 3.075630 4.858651 7 N 5.852349 4.488273 6.284074 2.841198 1.350203 8 N 7.008628 4.511297 5.880415 4.799395 2.183568 9 N 9.328522 12.824173 15.686228 9.474859 11.222044 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141140 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210131 1.351995 3.580547 3.719840 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251644 9.921461 4.310582 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399149 5.780882 4.212627 1.338873 22 C 1.710330 5.996368 10.105831 5.029228 5.791431 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066697 5.110266 6.665795 25 C 6.972079 4.996814 6.157807 4.057100 2.083985 26 C 4.692452 8.701988 12.365240 6.453820 7.744187 27 C 4.963106 8.060301 10.999988 4.866377 6.835327 28 C 6.063484 9.975026 13.459734 7.382068 8.796513 29 C 6.277296 9.418535 12.211528 6.036910 8.004967 30 C 6.748448 10.301265 13.393906 7.206383 8.916859 31 C 8.171240 11.689597 14.646399 8.435218 10.171765 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184659 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974615 6.910480 2.510323 5.181337 36 H 4.820729 3.960555 5.425675 3.092404 5.111954 37 H 3.909471 4.667877 7.042321 3.831150 5.900324 38 H 5.131482 4.526945 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938882 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180637 2.589067 4.749568 5.408298 42 H 5.648147 2.990556 5.848296 4.863874 2.123803 43 H 2.442527 6.799816 11.062870 6.058488 6.586728 44 H 7.925321 5.990107 6.566871 4.655659 3.121571 45 H 4.421454 8.664868 12.603472 6.928732 7.922374 46 H 4.892310 7.451850 10.081759 3.977629 6.233321 47 H 6.760438 10.823900 14.448629 8.405989 9.670321 48 H 7.097879 9.900850 12.327841 6.218335 8.362467 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589551 10.926561 13.013881 0.000000 10 C 3.206088 2.955353 4.401926 10.343937 0.000000 11 C 2.479771 4.452520 5.824829 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431935 1.543457 13 C 4.636084 3.281086 4.147202 11.760139 1.526418 14 C 2.980691 5.377076 6.881296 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505271 4.074043 4.245447 12.876851 2.557954 17 C 5.434107 3.598616 4.517768 12.113389 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389744 19 C 6.826807 4.960224 4.705504 14.159706 3.846174 20 C 6.768900 4.565715 4.953679 13.457307 3.829718 21 C 6.083194 2.197313 1.321075 12.483411 3.520755 22 C 2.309340 6.452531 7.902719 7.752306 4.739249 23 C 7.345141 5.140579 5.021293 14.397176 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505755 25 C 6.509427 1.320305 1.352107 12.076861 4.057655 26 C 3.734517 7.966552 9.785661 4.820135 6.773420 27 C 2.820504 6.748521 8.843596 4.820529 5.594283 28 C 4.865262 8.865846 10.773479 3.501910 7.877766 29 C 4.201955 7.785019 9.922316 3.501764 6.885855 30 C 5.056009 8.788069 10.840009 2.586259 7.930613 31 C 6.448482 9.941442 12.018983 1.159561 9.250379 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017790 2.715226 4.196072 9.464397 2.150590 34 H 3.977651 3.295389 3.911183 11.033734 2.194109 35 H 2.727814 5.317392 7.084552 9.207437 2.809683 36 H 4.013312 5.451974 6.765732 10.959603 2.750763 37 H 3.219199 6.383880 7.831074 10.051032 3.485416 38 H 3.789999 2.022842 4.123777 9.716350 1.926985 39 H 5.191648 3.547493 4.891105 11.394709 2.708172 40 H 7.568696 5.763563 5.187531 15.010757 4.704404 41 H 7.498561 5.172981 5.592719 13.845714 4.699414 42 H 6.386677 3.221632 2.148601 13.040632 3.915747 43 H 3.348696 7.281809 8.626862 7.722536 5.747007 44 H 7.239498 2.096557 2.144254 12.324685 4.891243 45 H 4.094884 8.304376 9.957635 5.620082 7.044976 46 H 2.438863 6.064665 8.217556 5.637023 4.838422 47 H 5.828485 9.780678 11.619515 3.483735 8.844232 48 H 4.828515 7.984406 10.186833 3.483564 7.229428 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473608 6.137143 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544051 6.993835 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157063 26 C 6.148077 6.641885 8.275836 6.581766 4.716047 27 C 5.193601 5.855000 7.017613 5.293069 4.109040 28 C 7.334699 7.787182 9.377776 7.640224 5.960081 29 C 6.551963 7.125513 8.283532 6.557398 5.490748 30 C 7.512255 8.002902 9.385547 7.633567 6.287919 31 C 8.883954 9.332400 10.683361 8.931435 7.696350 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758213 6.230441 5.516700 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773818 8.533734 6.910365 4.843382 46 H 4.539676 5.299213 6.185938 4.506536 3.701971 47 H 8.272090 8.666225 10.353248 8.623251 6.853544 48 H 7.011935 7.589916 8.540375 6.864740 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410687 4.182264 6.836475 4.138222 4.804116 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715181 1.466500 9.231235 9.083479 25 C 4.525715 4.135701 7.347299 5.119574 4.766331 26 C 9.090077 9.062554 2.502876 10.450995 10.430046 27 C 8.091656 7.500111 2.474411 9.379032 8.864366 28 C 10.282302 10.051875 3.768529 11.633161 11.429286 29 C 9.407502 8.662784 3.750552 10.676323 10.014032 30 C 10.429310 9.877549 4.258803 11.740246 11.245342 31 C 11.772173 11.092163 5.685481 13.067059 12.447784 32 H 2.762476 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557935 3.782474 4.044918 5.573191 4.940647 36 H 3.381487 2.936556 5.318356 4.156435 3.786628 37 H 4.560223 4.568664 4.300819 5.513717 5.517133 38 H 3.949351 2.842644 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353146 4.695440 7.065717 4.017384 5.210514 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393260 4.648681 8.085243 5.858485 5.160901 45 H 9.206342 9.448692 2.733146 10.574237 10.794314 46 H 7.338010 6.552446 2.660211 8.576771 7.901049 47 H 11.206768 11.074438 4.640932 12.568368 12.452176 48 H 9.750043 8.750474 4.615133 10.960444 10.063472 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761455 8.800996 0.000000 24 C 7.896160 2.531850 9.738072 0.000000 25 C 2.087128 7.657140 5.202362 8.122364 0.000000 26 C 8.912039 3.017937 11.033322 1.399094 9.211220 27 C 8.140915 3.764918 9.692015 1.398718 8.031316 28 C 9.995269 4.397661 12.129705 2.417545 10.091993 29 C 9.311876 4.943819 10.918180 2.418290 9.023366 30 C 10.180735 5.202235 12.081986 2.792497 10.010054 31 C 11.435965 6.605466 13.346888 4.219194 11.123315 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780927 6.088336 4.661780 3.880025 34 H 2.642349 4.406191 5.187508 5.937276 4.126707 35 H 6.316050 4.846362 5.701783 4.825974 6.494117 36 H 5.972493 5.788608 4.296802 6.344105 6.424783 37 H 6.863833 4.692761 5.909633 5.329518 7.510076 38 H 3.744431 5.590378 5.040450 5.599351 3.221509 39 H 4.668133 7.182936 3.363000 7.318863 4.213466 40 H 4.589898 8.502858 2.156405 9.959572 5.817651 41 H 5.635229 9.353977 2.137014 9.740747 5.274191 42 H 1.077115 6.822267 4.895851 8.238247 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440974 44 H 3.128000 8.504369 5.727430 8.732384 1.077059 45 H 9.000792 2.719395 11.276772 2.156605 9.518219 46 H 7.564371 4.027193 8.791873 2.139454 7.352788 47 H 10.826388 5.055564 13.115517 3.397027 10.980844 48 H 9.685474 5.882180 11.069339 3.398071 9.184549 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367419 33 H 5.702850 5.015431 6.812546 6.246646 7.051477 34 H 6.926123 6.455696 8.163729 7.767696 8.539656 35 H 6.178024 4.575538 7.103502 5.757194 6.927189 36 H 7.653868 6.268807 8.694715 7.498282 8.630453 37 H 6.516992 5.459078 7.590383 6.699674 7.673572 38 H 6.893172 5.304350 7.759155 6.382690 7.540153 39 H 8.694833 6.926201 9.576349 7.996846 9.269794 40 H 11.122587 10.212817 12.353142 11.537405 12.547651 41 H 11.112824 9.388599 12.037280 10.458542 11.743527 42 H 9.189149 8.637047 10.351269 9.863100 10.662407 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824049 8.501871 10.603485 9.386235 10.405845 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369721 3.318823 0.000000 34 H 9.909631 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970906 2.478217 4.894753 4.821676 1.768294 38 H 8.712977 4.021778 2.544818 3.482210 3.454302 39 H 10.416275 4.278370 4.487962 4.651815 3.448696 40 H 13.900904 4.516142 6.118426 4.701626 6.456242 41 H 12.881480 5.765938 6.551650 6.204200 5.486982 42 H 11.963623 4.685914 3.630384 2.540570 6.708077 43 H 6.614388 5.154724 4.596226 5.166090 5.904495 44 H 11.431840 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859208 6.894227 6.664307 46 H 4.584629 5.546048 4.577481 5.998508 3.685783 47 H 2.667699 8.937587 7.673784 8.976713 8.130977 48 H 2.667345 8.015181 6.766035 8.330093 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061474 4.608892 2.381230 0.000000 40 H 4.977977 6.181913 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556933 5.337569 4.233709 43 H 6.830312 5.665796 6.565459 8.234398 9.341079 44 H 7.102098 8.264602 3.738403 4.569294 6.585287 45 H 7.989378 6.769399 7.382088 9.192570 11.158780 46 H 5.410883 4.803487 4.448942 5.924411 9.460410 47 H 9.689954 8.521312 8.766952 10.624890 13.251723 48 H 7.718221 7.075964 6.508011 7.980982 11.877222 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468512 4.156261 9.291881 0.000000 45 H 11.550456 9.158614 2.244488 10.208165 0.000000 46 H 8.378194 8.119716 4.776440 7.795973 4.282052 47 H 13.082086 11.137557 4.688977 11.499925 2.448326 48 H 10.401975 10.321743 6.323696 9.439376 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198868244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800704972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3186 514. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000676 -0.000003246 -0.000002024 2 9 0.000000400 -0.000003343 -0.000000842 3 9 0.000000120 0.000000003 -0.000000526 4 8 -0.000000235 0.000001398 0.000000631 5 7 -0.000000480 -0.000001728 0.000002916 6 7 0.000000365 0.000000157 -0.000001426 7 7 -0.000000905 -0.000000175 0.000004021 8 7 -0.000000964 -0.000002092 0.000005025 9 7 -0.000000370 0.000004849 0.000000354 10 6 0.000000026 -0.000000279 0.000000005 11 6 0.000000424 -0.000000604 -0.000001841 12 6 -0.000000192 -0.000001784 0.000001337 13 6 0.000000056 -0.000000225 -0.000000106 14 6 0.000000600 0.000001002 -0.000003086 15 6 0.000000377 -0.000001077 -0.000001685 16 6 0.000000219 -0.000001747 -0.000000516 17 6 -0.000000127 0.000001403 0.000000133 18 6 0.000000373 -0.000000648 -0.000001279 19 6 0.000000270 -0.000001705 -0.000000698 20 6 -0.000000124 0.000001497 0.000000015 21 6 -0.000000559 -0.000002971 0.000003671 22 6 0.000000517 -0.000002491 -0.000001705 23 6 0.000000088 -0.000000067 -0.000000383 24 6 0.000000115 0.000000494 -0.000001028 25 6 -0.000001077 -0.000000573 0.000005156 26 6 0.000000258 -0.000000193 -0.000001036 27 6 0.000000009 0.000002352 -0.000000583 28 6 0.000000133 0.000000929 -0.000000745 29 6 -0.000000160 0.000003462 -0.000000196 30 6 -0.000000117 0.000002751 -0.000000286 31 6 -0.000000390 0.000003864 0.000000136 32 1 0.000000644 -0.000001812 -0.000002382 33 1 -0.000000250 -0.000001636 0.000001650 34 1 0.000000039 -0.000003174 0.000000798 35 1 0.000000427 0.000002208 -0.000002601 36 1 0.000000599 0.000001332 -0.000003189 37 1 0.000000916 0.000000719 -0.000004424 38 1 -0.000000507 0.000001410 0.000001906 39 1 -0.000000271 0.000002604 0.000000466 40 1 0.000000420 -0.000002924 -0.000001016 41 1 -0.000000235 0.000002759 0.000000240 42 1 -0.000000406 -0.000004213 0.000003112 43 1 0.000000588 -0.000003406 -0.000001696 44 1 -0.000001383 0.000000419 0.000006234 45 1 0.000000401 -0.000001613 -0.000001326 46 1 -0.000000074 0.000002874 -0.000000548 47 1 0.000000114 0.000000365 -0.000000727 48 1 -0.000000347 0.000004876 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000015 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= -6.73D-11 DEPred=-2.70D-11 R= 2.50D+00 Trust test= 2.50D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.82713448D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 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R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00744 D103 0.00232 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.613834D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564561 2.599853 2 9 0 -3.557524 -0.954938 1.730066 3 9 0 -6.923278 -0.957163 -1.512502 4 8 0 -0.782777 0.322817 -1.210383 5 7 0 -2.190298 1.985955 0.815387 6 7 0 1.565138 -1.041410 0.233804 7 7 0 -1.982441 2.729206 -0.292504 8 7 0 -3.806069 3.454707 0.810796 9 7 0 8.666779 0.761394 -1.745557 10 6 0 -1.503945 -0.181648 -0.113382 11 6 0 -0.863047 -1.543072 0.272770 12 6 0 -1.380793 0.813997 1.059557 13 6 0 -2.968587 -0.394125 -0.487053 14 6 0 -0.774478 -2.470812 -0.935610 15 6 0 0.493387 -1.361065 0.887107 16 6 0 -3.929601 -0.772982 0.443077 17 6 0 -3.407205 -0.213533 -1.795959 18 6 0 2.658288 -0.932647 1.062060 19 6 0 -5.260554 -0.968888 0.133989 20 6 0 -4.733959 -0.399621 -2.159411 21 6 0 -3.286091 2.421710 1.449371 22 6 0 2.398956 -1.179851 2.382905 23 6 0 -5.637167 -0.774503 -1.182762 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976456 3.597020 -0.247354 26 6 0 5.120977 -0.529126 1.253700 27 6 0 4.036747 -0.264958 -0.881328 28 6 0 6.333000 -0.185618 0.687551 29 6 0 5.244075 0.079173 -1.459164 30 6 0 6.400910 0.121027 -0.675743 31 6 0 7.650892 0.474473 -1.265731 32 1 0 -1.516430 -1.984721 1.025801 33 1 0 -0.338438 1.115717 1.144980 34 1 0 -1.705058 0.377100 1.998837 35 1 0 -0.101385 -2.047788 -1.676924 36 1 0 -1.756116 -2.607143 -1.386206 37 1 0 -0.393861 -3.444499 -0.632645 38 1 0 -1.026619 1.258977 -1.300829 39 1 0 -2.679428 0.074198 -2.539691 40 1 0 -5.971775 -1.258429 0.891831 41 1 0 -5.066945 -0.258652 -3.176646 42 1 0 -3.653556 1.968108 2.354574 43 1 0 3.073663 -1.158549 3.221176 44 1 0 -3.098437 4.356329 -1.001429 45 1 0 5.086158 -0.769681 2.306639 46 1 0 3.136902 -0.298922 -1.476846 47 1 0 7.227910 -0.155450 1.291787 48 1 0 5.297829 0.316185 -2.511831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941261 3.369688 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666596 3.075629 4.858649 7 N 5.852352 4.488273 6.284074 2.841198 1.350203 8 N 7.008630 4.511297 5.880417 4.799395 2.183568 9 N 9.328522 12.824170 15.686225 9.474855 11.222037 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883899 6.361732 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822564 14 C 3.954059 4.141140 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805651 2.977166 4.290670 16 C 5.210132 1.351995 3.580547 3.719840 3.282609 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251644 9.921461 4.310582 5.664616 19 C 6.520863 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785919 3.399150 5.780883 4.212627 1.338873 22 C 1.710330 5.996368 10.105832 5.029229 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625942 11.066696 5.110264 6.665792 25 C 6.972081 4.996815 6.157808 4.057100 2.083985 26 C 4.692452 8.701989 12.365240 6.453822 7.744190 27 C 4.963106 8.060297 10.999985 4.866370 6.835315 28 C 6.063484 9.975026 13.459733 7.382068 8.796515 29 C 6.277296 9.418531 12.211524 6.036903 8.004955 30 C 6.748448 10.301263 13.393903 7.206380 8.916853 31 C 8.171240 11.689594 14.646397 8.435214 10.171758 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236963 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297432 6.429587 3.339557 2.055341 35 H 4.386738 4.974615 6.910480 2.510323 5.181337 36 H 4.820728 3.960556 5.425675 3.092405 5.111954 37 H 3.909469 4.667878 7.042321 3.831150 5.900324 38 H 5.131484 4.526945 6.302910 0.971615 2.522106 39 H 6.390491 4.478951 4.486545 2.329412 3.892379 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298860 5.180637 2.589067 4.749568 5.408298 42 H 5.648150 2.990557 5.848297 4.863874 2.123803 43 H 2.442528 6.799816 11.062870 6.058488 6.586729 44 H 7.925323 5.990107 6.566872 4.655659 3.121571 45 H 4.421455 8.664872 12.603474 6.928737 7.922385 46 H 4.892309 7.451844 10.081755 3.977617 6.233302 47 H 6.760439 10.823901 14.448630 8.405991 9.670326 48 H 7.097879 9.900844 12.327836 6.218326 8.362449 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589551 10.926552 13.013870 0.000000 10 C 3.206087 2.955353 4.401926 10.343933 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578116 2.420345 3.594050 10.431929 1.543457 13 C 4.636084 3.281086 4.147203 11.760136 1.526418 14 C 2.980692 5.377076 6.881297 10.012018 2.539380 15 C 1.295235 4.924583 6.456222 8.845343 2.526131 16 C 5.505270 4.074043 4.245448 12.876848 2.557954 17 C 5.434106 3.598616 4.517770 12.113386 2.540567 18 C 1.375796 6.064683 7.816644 6.845031 4.389743 19 C 6.826807 4.960224 4.705506 14.159703 3.846174 20 C 6.768899 4.565715 4.953680 13.457304 3.829718 21 C 6.083192 2.197313 1.321075 12.483402 3.520755 22 C 2.309340 6.452532 7.902720 7.752306 4.739249 23 C 7.345140 5.140579 5.021295 14.397173 4.310287 24 C 2.448477 6.838344 8.750734 5.378755 5.505754 25 C 6.509425 1.320305 1.352107 12.076850 4.057656 26 C 3.734516 7.966556 9.785665 4.820135 6.773421 27 C 2.820504 6.748507 8.843582 4.820528 5.594278 28 C 4.865262 8.865848 10.773480 3.501910 7.877766 29 C 4.201955 7.785005 9.922301 3.501764 6.885850 30 C 5.056009 8.788062 10.840002 2.586259 7.930611 31 C 6.448481 9.941434 12.018974 1.159561 9.250375 32 H 3.318608 4.916930 5.905595 10.905014 2.132831 33 H 3.017787 2.715226 4.196072 9.464391 2.150590 34 H 3.977649 3.295389 3.911183 11.033729 2.194109 35 H 2.727815 5.317392 7.084552 9.207438 2.809683 36 H 4.013313 5.451974 6.765733 10.959604 2.750763 37 H 3.219200 6.383880 7.831075 10.051035 3.485416 38 H 3.789997 2.022842 4.123777 9.716344 1.926985 39 H 5.191647 3.547493 4.891106 11.394706 2.708172 40 H 7.568695 5.763563 5.187533 15.010755 4.704404 41 H 7.498560 5.172982 5.592721 13.845711 4.699414 42 H 6.386675 3.221632 2.148601 13.040624 3.915748 43 H 3.348696 7.281810 8.626863 7.722536 5.747008 44 H 7.239496 2.096557 2.144253 12.324674 4.891243 45 H 4.094883 8.304387 9.957646 5.620082 7.044980 46 H 2.438863 6.064643 8.217535 5.637023 4.838413 47 H 5.828485 9.780683 11.619521 3.483735 8.844233 48 H 4.828515 7.984385 10.186811 3.483564 7.229420 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839037 4.483952 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400563 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816256 20 C 4.712425 4.803993 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376800 22 C 3.901955 4.473609 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155995 6.497084 24 C 4.919797 5.544049 6.993834 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491609 6.157062 26 C 6.148077 6.641888 8.275837 6.581763 4.716047 27 C 5.193601 5.854990 7.017609 5.293073 4.109040 28 C 7.334699 7.787183 9.377776 7.640222 5.960081 29 C 6.551962 7.125504 8.283527 6.557401 5.490748 30 C 7.512254 8.002898 9.385545 7.633567 6.287918 31 C 8.883954 9.332394 10.683358 8.931436 7.696349 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161132 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718164 3.897222 2.125150 3.560757 4.885662 40 H 5.153965 5.039860 3.415769 5.641037 6.465978 41 H 5.587573 5.716967 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758214 6.230442 5.516700 43 H 4.933421 5.329701 7.130504 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212140 7.011159 45 H 6.334651 6.773826 8.533737 6.910360 4.843382 46 H 4.539675 5.299198 6.185931 4.506543 3.701971 47 H 8.272089 8.666229 10.353249 8.623248 6.853544 48 H 7.011935 7.589902 8.540368 6.864746 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743560 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182265 6.836473 4.138223 4.804117 22 C 6.631674 7.218599 1.368574 7.985626 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715180 1.466500 9.231234 9.083478 25 C 4.525715 4.135702 7.347298 5.119575 4.766332 26 C 9.090079 9.062555 2.502876 10.450996 10.430046 27 C 8.091652 7.500107 2.474411 9.379029 8.864362 28 C 10.282302 10.051874 3.768529 11.633161 11.429286 29 C 9.407498 8.662779 3.750552 10.676320 10.014028 30 C 10.429308 9.877546 4.258803 11.740244 11.245339 31 C 11.772170 11.092160 5.685481 13.067056 12.447781 32 H 2.762476 3.830727 4.305398 3.980667 4.796938 33 H 4.117803 4.453466 3.630846 5.440120 5.704022 34 H 2.948163 4.200789 4.650998 4.234489 5.202746 35 H 4.557935 3.782474 4.044918 5.573191 4.940647 36 H 3.381488 2.936556 5.318356 4.156436 3.786628 37 H 4.560224 4.568664 4.300819 5.513718 5.517133 38 H 3.949351 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353147 4.695441 7.065716 4.017385 5.210515 43 H 7.544017 8.250233 2.210283 8.889649 9.512395 44 H 5.393260 4.648682 8.085241 5.858486 5.160903 45 H 9.206345 9.448694 2.733146 10.574240 10.794316 46 H 7.338003 6.552439 2.660211 8.576765 7.901044 47 H 11.206770 11.074439 4.640932 12.568369 12.452176 48 H 9.750037 8.750467 4.615133 10.960439 10.063466 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896157 2.531850 9.738071 0.000000 25 C 2.087128 7.657141 5.202363 8.122361 0.000000 26 C 8.912043 3.017937 11.033322 1.399094 9.211224 27 C 8.140903 3.764917 9.692012 1.398718 8.031301 28 C 9.995271 4.397662 12.129705 2.417545 10.091995 29 C 9.311863 4.943819 10.918177 2.418289 9.023351 30 C 10.180729 5.202235 12.081983 2.792497 10.010046 31 C 11.435958 6.605466 13.346885 4.219194 11.123305 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780928 6.088337 4.661778 3.880025 34 H 2.642349 4.406192 5.187508 5.937274 4.126708 35 H 6.316050 4.846362 5.701783 4.825975 6.494117 36 H 5.972494 5.788608 4.296803 6.344105 6.424784 37 H 6.863833 4.692760 5.909633 5.329519 7.510076 38 H 3.744431 5.590379 5.040450 5.599349 3.221509 39 H 4.668134 7.182936 3.363000 7.318862 4.213467 40 H 4.589899 8.502858 2.156405 9.959572 5.817651 41 H 5.635230 9.353977 2.137014 9.740746 5.274192 42 H 1.077115 6.822268 4.895852 8.238245 3.143541 43 H 7.510261 1.076282 9.768352 2.937915 8.440976 44 H 3.128000 8.504371 5.727431 8.732380 1.077059 45 H 9.000803 2.719396 11.276774 2.156605 9.518230 46 H 7.564352 4.027192 8.791868 2.139453 7.352765 47 H 10.826393 5.055564 13.115518 3.397027 10.980850 48 H 9.685455 5.882179 11.069334 3.398071 9.184526 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702853 5.015419 6.812547 6.246635 7.051472 34 H 6.926126 6.455688 8.163730 7.767689 8.539653 35 H 6.178021 4.575542 7.103500 5.757197 6.927189 36 H 7.653866 6.268811 8.694713 7.498285 8.630454 37 H 6.516988 5.459085 7.590380 6.699680 7.673574 38 H 6.893175 5.304341 7.759155 6.382680 7.540149 39 H 8.694834 6.926197 9.576349 7.996841 9.269791 40 H 11.122588 10.212814 12.353142 11.537402 12.547649 41 H 11.112825 9.388596 12.037279 10.458538 11.743525 42 H 9.189152 8.637036 10.351270 9.863088 10.662401 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824053 8.501856 10.603486 9.386218 10.405836 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369715 3.318823 0.000000 34 H 9.909627 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821676 1.768294 38 H 8.712972 4.021778 2.544818 3.482210 3.454301 39 H 10.416272 4.278370 4.487962 4.651816 3.448696 40 H 13.900902 4.516143 6.118426 4.701626 6.456242 41 H 12.881477 5.765938 6.551651 6.204200 5.486981 42 H 11.963616 4.685915 3.630384 2.540570 6.708078 43 H 6.614388 5.154724 4.596227 5.166091 5.904494 44 H 11.431830 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834548 5.859217 6.894235 6.664303 46 H 4.584629 5.546049 4.577463 5.998496 3.685791 47 H 2.667699 8.937587 7.673789 8.976716 8.130974 48 H 2.667345 8.015181 6.766020 8.330082 5.952894 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061474 4.608891 2.381231 0.000000 40 H 4.977978 6.181913 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206982 6.988949 4.556933 5.337569 4.233709 43 H 6.830312 5.665795 6.565460 8.234398 9.341079 44 H 7.102099 8.264602 3.738403 4.569295 6.585287 45 H 7.989373 6.769391 7.382095 9.192572 11.158783 46 H 5.410889 4.803500 4.448925 5.924403 9.460405 47 H 9.689951 8.521307 8.766955 10.624891 13.251724 48 H 7.718226 7.075975 6.507997 7.980975 11.877217 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468514 4.156261 9.291882 0.000000 45 H 11.550458 9.158624 2.244490 10.208177 0.000000 46 H 8.378189 8.119699 4.776439 7.795949 4.282052 47 H 13.082087 11.137562 4.688978 11.499931 2.448326 48 H 10.401969 10.321726 6.323696 9.439351 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199891401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801728133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 5.31D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2250 2035. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000745 -0.000003260 -0.000001971 2 9 0.000000413 -0.000003348 -0.000000832 3 9 0.000000184 0.000000011 -0.000000508 4 8 -0.000000228 0.000001369 0.000000610 5 7 -0.000000440 -0.000001762 0.000002919 6 7 0.000000607 0.000000206 -0.000001516 7 7 -0.000000908 -0.000000126 0.000003949 8 7 -0.000000965 -0.000002143 0.000004931 9 7 -0.000000456 0.000004803 0.000000396 10 6 0.000000088 -0.000000241 -0.000000023 11 6 0.000000363 -0.000000616 -0.000001927 12 6 -0.000000228 -0.000001778 0.000001345 13 6 0.000000118 -0.000000221 -0.000000070 14 6 0.000000605 0.000000983 -0.000003114 15 6 0.000000279 -0.000001083 -0.000001566 16 6 0.000000103 -0.000001785 -0.000000433 17 6 -0.000000180 0.000001421 0.000000028 18 6 0.000000373 -0.000000677 -0.000001142 19 6 0.000000278 -0.000001699 -0.000000758 20 6 -0.000000173 0.000001484 0.000000053 21 6 -0.000000611 -0.000002926 0.000003727 22 6 0.000000508 -0.000002448 -0.000001820 23 6 0.000000076 -0.000000071 -0.000000385 24 6 0.000000054 0.000000487 -0.000001044 25 6 -0.000001067 -0.000000553 0.000005244 26 6 0.000000126 -0.000000184 -0.000001031 27 6 -0.000000017 0.000002299 -0.000000505 28 6 0.000000115 0.000000905 -0.000000487 29 6 -0.000000391 0.000003408 -0.000000316 30 6 -0.000000261 0.000002714 -0.000000255 31 6 0.000000083 0.000004017 -0.000000085 32 1 0.000000625 -0.000001827 -0.000002348 33 1 -0.000000217 -0.000001635 0.000001648 34 1 0.000000031 -0.000003194 0.000000811 35 1 0.000000432 0.000002221 -0.000002597 36 1 0.000000588 0.000001339 -0.000003186 37 1 0.000000917 0.000000718 -0.000004412 38 1 -0.000000518 0.000001432 0.000001918 39 1 -0.000000247 0.000002615 0.000000467 40 1 0.000000433 -0.000002926 -0.000001022 41 1 -0.000000224 0.000002765 0.000000246 42 1 -0.000000406 -0.000004218 0.000003118 43 1 0.000000537 -0.000003408 -0.000001746 44 1 -0.000001377 0.000000400 0.000006244 45 1 0.000000415 -0.000001575 -0.000001341 46 1 -0.000000037 0.000002852 -0.000000551 47 1 0.000000165 0.000000399 -0.000000712 48 1 -0.000000309 0.000004858 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-5.81956027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92423 A58 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 -0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 -0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 -0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13050 0.00000 0.00000 0.00001 0.00001 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00001 0.00001 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02673 D9 0.01448 0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 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0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000459 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.151167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564546 2.599837 2 9 0 -3.557520 -0.954977 1.730055 3 9 0 -6.923280 -0.957161 -1.512507 4 8 0 -0.782784 0.322848 -1.210375 5 7 0 -2.190314 1.985950 0.815418 6 7 0 1.565145 -1.041405 0.233788 7 7 0 -1.982460 2.729218 -0.292462 8 7 0 -3.806099 3.454686 0.810840 9 7 0 8.666812 0.761328 -1.745556 10 6 0 -1.503949 -0.181636 -0.113382 11 6 0 -0.863042 -1.543062 0.272750 12 6 0 -1.380804 0.813992 1.059571 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774469 -2.470784 -0.935644 15 6 0 0.493391 -1.361056 0.887089 16 6 0 -3.929600 -0.772998 0.443070 17 6 0 -3.407212 -0.213501 -1.795956 18 6 0 2.658292 -0.932637 1.062048 19 6 0 -5.260553 -0.968907 0.133980 20 6 0 -4.733966 -0.399591 -2.159409 21 6 0 -3.286114 2.421686 1.449404 22 6 0 2.398953 -1.179834 2.382893 23 6 0 -5.637169 -0.774498 -1.182766 24 6 0 3.955674 -0.572923 0.480647 25 6 0 -2.976483 3.597022 -0.247304 26 6 0 5.120960 -0.529012 1.253722 27 6 0 4.036785 -0.265083 -0.881362 28 6 0 6.332989 -0.185521 0.687575 29 6 0 5.244119 0.079030 -1.459197 30 6 0 6.400930 0.120995 -0.675746 31 6 0 7.650920 0.474423 -1.265732 32 1 0 -1.516422 -1.984727 1.025775 33 1 0 -0.338450 1.115717 1.145001 34 1 0 -1.705067 0.377079 1.998845 35 1 0 -0.101377 -2.047746 -1.676952 36 1 0 -1.756106 -2.607111 -1.386243 37 1 0 -0.393848 -3.444474 -0.632694 38 1 0 -1.026630 1.259009 -1.300807 39 1 0 -2.679439 0.074250 -2.539684 40 1 0 -5.971770 -1.258468 0.891817 41 1 0 -5.066955 -0.258603 -3.176641 42 1 0 -3.653577 1.968069 2.354600 43 1 0 3.073658 -1.158535 3.221166 44 1 0 -3.098468 4.356340 -1.001369 45 1 0 5.086119 -0.769459 2.306685 46 1 0 3.136959 -0.299132 -1.476904 47 1 0 7.227880 -0.155264 1.291836 48 1 0 5.297896 0.315942 -2.511885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433265 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518749 4.240062 6.279761 0.000000 5 N 4.941238 3.369698 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666602 3.075641 4.858666 7 N 5.852328 4.488282 6.284075 2.841197 1.350203 8 N 7.008608 4.511305 5.880404 4.799391 2.183568 9 N 9.328523 12.824191 15.686251 9.474890 11.222097 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119262 6.344833 2.384895 3.809208 12 C 3.543424 2.883903 6.361731 2.398230 1.445130 13 C 4.970080 2.361563 4.124093 2.411427 2.822563 14 C 3.954067 4.141135 6.358593 2.807121 4.993326 15 C 1.743286 4.157568 7.805652 2.977166 4.290671 16 C 5.210121 1.351995 3.580547 3.719841 3.282614 17 C 6.196995 3.606263 3.605012 2.741933 3.624596 18 C 2.533484 6.251644 9.921464 4.310586 5.664623 19 C 6.520853 2.334088 2.340026 4.850395 4.315310 20 C 7.351498 4.101270 2.349992 4.127278 4.583728 21 C 5.785896 3.399158 5.780874 4.212625 1.338874 22 C 1.710329 5.996360 10.105828 5.029223 5.791419 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625948 11.066704 5.110279 6.665814 25 C 6.972058 4.996824 6.157802 4.057097 2.083985 26 C 4.692450 8.701975 12.365236 6.453808 7.744151 27 C 4.963109 8.060330 11.000015 4.866432 6.835421 28 C 6.063483 9.975019 13.459735 7.382065 8.796496 29 C 6.277298 9.418565 12.211558 6.036963 8.005062 30 C 6.748449 10.301278 13.393923 7.206409 8.916900 31 C 8.171241 11.689613 14.646420 8.435247 10.171813 32 H 2.788485 2.392170 6.060766 3.295982 4.032946 33 H 3.236938 3.872011 7.397240 2.524653 2.072518 34 H 3.184641 2.297434 6.429583 3.339557 2.055341 35 H 4.386744 4.974612 6.910483 2.510324 5.181338 36 H 4.820735 3.960550 5.425676 3.092402 5.111952 37 H 3.909487 4.667869 7.042321 3.831150 5.900324 38 H 5.131467 4.526948 6.302912 0.971615 2.522104 39 H 6.390485 4.478952 4.486545 2.329412 3.892370 40 H 6.938873 2.573587 2.603255 5.817676 4.983121 41 H 8.298855 5.180637 2.589067 4.749569 5.408291 42 H 5.648130 2.990565 5.848285 4.863872 2.123803 43 H 2.442526 6.799806 11.062865 6.058482 6.586715 44 H 7.925300 5.990116 6.566867 4.655655 3.121571 45 H 4.421452 8.664838 12.603457 6.928699 7.922288 46 H 4.892315 7.451897 10.081800 3.977723 6.233472 47 H 6.760436 10.823883 14.448623 8.405974 9.670272 48 H 7.097882 9.900894 12.327883 6.218412 8.362605 6 7 8 9 10 6 N 0.000000 7 N 5.203848 0.000000 8 N 7.028377 2.251498 0.000000 9 N 7.589554 10.926622 13.013948 0.000000 10 C 3.206098 2.955353 4.401923 10.343962 0.000000 11 C 2.479772 4.452520 5.824828 10.010089 1.553492 12 C 3.578132 2.420345 3.594049 10.431974 1.543457 13 C 4.636092 3.281088 4.147196 11.760164 1.526419 14 C 2.980686 5.377075 6.881293 10.012008 2.539380 15 C 1.295235 4.924583 6.456223 8.845346 2.526131 16 C 5.505276 4.074049 4.245447 12.876872 2.557955 17 C 5.434116 3.598611 4.517753 12.113417 2.540567 18 C 1.375796 6.064689 7.816653 6.845033 4.389747 19 C 6.826812 4.960229 4.705502 14.159726 3.846174 20 C 6.768908 4.565711 4.953662 13.457335 3.829719 21 C 6.083209 2.197313 1.321075 12.483469 3.520753 22 C 2.309340 6.452518 7.902709 7.752307 4.739243 23 C 7.345147 5.140580 5.021283 14.397200 4.310287 24 C 2.448478 6.838367 8.750760 5.378756 5.505766 25 C 6.509442 1.320305 1.352107 12.076930 4.057653 26 C 3.734520 7.966513 9.785622 4.820135 6.773409 27 C 2.820504 6.748626 8.843702 4.820529 5.594326 28 C 4.865265 8.865826 10.773460 3.501911 7.877763 29 C 4.201955 7.785128 9.922429 3.501765 6.885898 30 C 5.056011 8.788115 10.840060 2.586260 7.930634 31 C 6.448484 9.941497 12.019044 1.159561 9.250402 32 H 3.318607 4.916931 5.905594 10.905014 2.132831 33 H 3.017807 2.715225 4.196073 9.464442 2.150591 34 H 3.977663 3.295389 3.911184 11.033769 2.194108 35 H 2.727809 5.317393 7.084549 9.207429 2.809684 36 H 4.013309 5.451972 6.765725 10.959595 2.750762 37 H 3.219191 6.383880 7.831071 10.051010 3.485416 38 H 3.790011 2.022841 4.123773 9.716394 1.926985 39 H 5.191659 3.547483 4.891086 11.394741 2.708172 40 H 7.568699 5.763571 5.187534 15.010776 4.704404 41 H 7.498570 5.172975 5.592699 13.845743 4.699414 42 H 6.386692 3.221632 2.148601 13.040686 3.915746 43 H 3.348695 7.281794 8.626850 7.722537 5.747001 44 H 7.239512 2.096556 2.144253 12.324761 4.891241 45 H 4.094889 8.304283 9.957536 5.620082 7.044945 46 H 2.438860 6.064838 8.217724 5.637022 4.838494 47 H 5.828489 9.780624 11.619458 3.483736 8.844217 48 H 4.828514 7.984568 10.186999 3.483564 7.229488 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065123 1.390044 3.839034 4.483951 17 C 3.538372 3.649124 1.392205 3.573066 4.871378 18 C 3.659973 4.400569 5.861017 4.259169 2.213809 19 C 4.437004 4.368970 2.443186 4.850224 5.816255 20 C 4.712428 4.803990 2.431739 4.633040 6.126242 21 C 4.793226 2.523263 3.432119 5.994420 5.376802 22 C 3.901955 4.473599 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155997 6.497085 24 C 4.919799 5.544067 6.993844 5.289803 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157062 26 C 6.148080 6.641859 8.275828 6.581785 4.716049 27 C 5.193603 5.855074 7.017650 5.293036 4.109041 28 C 7.334703 7.787170 9.377774 7.640238 5.960083 29 C 6.551965 7.125586 8.283570 6.557368 5.490749 30 C 7.512259 8.002934 9.385566 7.633559 6.287921 31 C 8.883958 9.332436 10.683384 8.931426 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893256 4.193753 3.015018 35 H 2.153178 4.161134 3.517279 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736589 39 H 3.718169 3.897218 2.125150 3.560766 4.885666 40 H 5.153963 5.039862 3.415769 5.641034 6.465977 41 H 5.587577 5.716963 3.413997 5.323650 6.974723 42 H 4.944616 2.859107 3.758208 6.230440 5.516703 43 H 4.933419 5.329689 7.130498 5.814564 3.485212 44 H 6.436105 4.443655 4.779981 7.212136 7.011158 45 H 6.334657 6.773751 8.533710 6.910405 4.843386 46 H 4.539677 5.299333 6.185997 4.506474 3.701973 47 H 8.272094 8.666190 10.353237 8.623276 6.853546 48 H 7.011936 7.590019 8.540429 6.864693 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743566 0.000000 19 C 1.380344 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081300 2.420960 0.000000 21 C 3.410688 4.182253 6.836482 4.138221 4.804104 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887902 7.715192 1.466500 9.231241 9.083490 25 C 4.525718 4.135690 7.347305 5.119576 4.766320 26 C 9.090068 9.062550 2.502876 10.450988 10.430043 27 C 8.091687 7.500149 2.474412 9.379060 8.864399 28 C 10.282298 10.051877 3.768529 11.633158 11.429289 29 C 9.407534 8.662824 3.750553 10.676353 10.014069 30 C 10.429326 9.877571 4.258804 11.740261 11.245363 31 C 11.772192 11.092189 5.685482 13.067077 12.447809 32 H 2.762474 3.830730 4.305397 3.980666 4.796941 33 H 4.117804 4.453464 3.630854 5.440121 5.704020 34 H 2.948162 4.200785 4.651005 4.234487 5.202742 35 H 4.557934 3.782481 4.044918 5.573191 4.940654 36 H 3.381484 2.936560 5.318356 4.156433 3.786632 37 H 4.560219 4.568668 4.300818 5.513713 5.517137 38 H 3.949354 2.842644 4.895411 4.994829 4.151203 39 H 3.343285 1.079623 6.517489 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402912 41 H 3.828901 2.159415 8.837434 3.391493 1.079592 42 H 3.353145 4.695429 7.065725 4.017381 5.210502 43 H 7.544009 8.250229 2.210283 8.889642 9.512391 44 H 5.393264 4.648670 8.085248 5.858488 5.160890 45 H 9.206317 9.448673 2.733147 10.574216 10.794298 46 H 7.338059 6.552504 2.660212 8.576815 7.901099 47 H 11.206755 11.074431 4.640932 12.568357 12.452171 48 H 9.750089 8.750530 4.615134 10.960487 10.063523 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761447 8.800993 0.000000 24 C 7.896181 2.531850 9.738081 0.000000 25 C 2.087128 7.657128 5.202358 8.122386 0.000000 26 C 8.912004 3.017933 11.033317 1.399095 9.211179 27 C 8.141010 3.764921 9.692045 1.398718 8.031426 28 C 9.995252 4.397659 12.129706 2.417546 10.091972 29 C 9.311975 4.943821 10.918212 2.418290 9.023484 30 C 10.180780 5.202235 12.082004 2.792498 10.010105 31 C 11.436018 6.605466 13.346909 4.219195 11.123377 32 H 4.767362 4.221349 4.829375 5.677516 5.908335 33 H 3.238354 3.780914 6.088336 4.661800 3.880026 34 H 2.642350 4.406184 5.187505 5.937291 4.126707 35 H 6.316049 4.846366 5.701786 4.825971 6.494115 36 H 5.972489 5.788612 4.296803 6.344103 6.424778 37 H 6.863831 4.692771 5.909633 5.329510 7.510073 38 H 3.744429 5.590369 5.040451 5.599367 3.221506 39 H 4.668119 7.182935 3.363000 7.318877 4.213450 40 H 4.589900 8.502852 2.156405 9.959577 5.817656 41 H 5.635214 9.353976 2.137014 9.740759 5.274176 42 H 1.077115 6.822259 4.895842 8.238267 3.143541 43 H 7.510248 1.076282 9.768347 2.937915 8.440960 44 H 3.128000 8.504357 5.727426 8.732406 1.077059 45 H 9.000702 2.719389 11.276755 2.156606 9.518118 46 H 7.564523 4.027198 8.791917 2.139454 7.352966 47 H 10.826337 5.055560 13.115510 3.397028 10.980784 48 H 9.685618 5.882183 11.069384 3.398071 9.184724 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447014 2.446723 1.426698 32 H 6.798964 6.118207 8.060073 7.492603 8.367419 33 H 5.702817 5.015520 6.812530 6.246731 7.051514 34 H 6.926100 6.455759 8.163718 7.767759 8.539684 35 H 6.178043 4.575504 7.103516 5.757163 6.927182 36 H 7.653885 6.268779 8.694728 7.498256 8.630447 37 H 6.517024 5.459018 7.590404 6.699617 7.673555 38 H 6.893150 5.304429 7.759145 6.382769 7.540188 39 H 8.694831 6.926243 9.576353 7.996890 9.269819 40 H 11.122578 10.212842 12.353139 11.537432 12.547665 41 H 11.112824 9.388633 12.037285 10.458578 11.743550 42 H 9.189117 8.637134 10.351253 9.863190 10.662448 43 H 2.908365 4.307739 4.241354 5.305494 5.281464 44 H 9.824006 8.501987 10.603462 9.386360 10.405899 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369763 3.318823 0.000000 34 H 9.909663 2.561363 1.772647 0.000000 35 H 8.162631 3.051402 4.245836 4.686478 0.000000 36 H 9.899622 2.502527 4.719788 4.512961 1.770743 37 H 8.970885 2.478216 4.894754 4.821677 1.768294 38 H 8.713018 4.021778 2.544819 3.482209 3.454303 39 H 10.416304 4.278375 4.487960 4.651811 3.448706 40 H 13.900921 4.516140 6.118427 4.701625 6.456241 41 H 12.881507 5.765942 6.551649 6.204195 5.486990 42 H 11.963672 4.685915 3.630386 2.540571 6.708077 43 H 6.614388 5.154723 4.596212 5.166081 5.904498 44 H 11.431907 6.842609 4.767204 5.174684 7.102906 45 H 4.570296 6.834556 5.859126 6.894166 6.664345 46 H 4.584629 5.546043 4.577626 5.998609 3.685715 47 H 2.667700 8.937591 7.673742 8.976681 8.131002 48 H 2.667346 8.015176 6.766155 8.330181 5.952839 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061482 4.608900 2.381228 0.000000 40 H 4.977973 6.181907 5.966548 4.938703 0.000000 41 H 4.436523 6.201562 4.705966 2.493339 4.286114 42 H 6.206978 6.988947 4.556931 5.337556 4.233709 43 H 6.830316 5.665806 6.565449 8.234396 9.341071 44 H 7.102092 8.264599 3.738400 4.569277 6.585293 45 H 7.989414 6.769468 7.382032 9.192553 11.158759 46 H 5.410830 4.803381 4.449078 5.924475 9.460450 47 H 9.689978 8.521353 8.766921 10.624885 13.251711 48 H 7.718178 7.075878 6.508127 7.981044 11.877261 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392853 7.468754 0.000000 44 H 5.468496 4.156261 9.291866 0.000000 45 H 11.550444 9.158529 2.244473 10.208060 0.000000 46 H 8.378243 8.119853 4.776447 7.796159 4.282053 47 H 13.082084 11.137510 4.688969 11.499862 2.448324 48 H 10.402026 10.321874 6.323701 9.439565 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900694 0.0620354 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4190762369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3792599093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000489 -0.000003150 -0.000002060 2 9 0.000000394 -0.000003350 -0.000000746 3 9 -0.000000085 -0.000000024 -0.000000594 4 8 -0.000000257 0.000001386 0.000000702 5 7 -0.000000751 -0.000001596 0.000003040 6 7 -0.000000508 -0.000000042 -0.000001175 7 7 -0.000000760 -0.000000464 0.000003954 8 7 -0.000000952 -0.000002238 0.000005342 9 7 -0.000000437 0.000004863 0.000000408 10 6 -0.000000175 -0.000000408 0.000000166 11 6 0.000000671 -0.000000718 -0.000001710 12 6 0.000000006 -0.000001894 0.000001352 13 6 -0.000000114 -0.000000223 -0.000000225 14 6 0.000000597 0.000001133 -0.000002996 15 6 0.000000852 -0.000000985 -0.000002164 16 6 0.000000640 -0.000001576 -0.000000927 17 6 -0.000000055 0.000001349 0.000000412 18 6 0.000000314 -0.000000518 -0.000001791 19 6 0.000000118 -0.000001753 -0.000000610 20 6 0.000000124 0.000001556 -0.000000041 21 6 -0.000000566 -0.000002859 0.000003499 22 6 0.000000531 -0.000002653 -0.000001321 23 6 0.000000178 -0.000000056 -0.000000340 24 6 0.000000457 0.000000546 -0.000000867 25 6 -0.000001114 -0.000000471 0.000005164 26 6 0.000000388 -0.000000189 -0.000001062 27 6 -0.000000120 0.000002354 -0.000000586 28 6 -0.000000009 0.000000922 -0.000000915 29 6 0.000000114 0.000003542 -0.000000226 30 6 -0.000000003 0.000002769 -0.000000132 31 6 -0.000000515 0.000003774 0.000000146 32 1 0.000000660 -0.000001776 -0.000002440 33 1 -0.000000328 -0.000001618 0.000001647 34 1 0.000000072 -0.000003086 0.000000738 35 1 0.000000374 0.000002151 -0.000002572 36 1 0.000000640 0.000001316 -0.000003193 37 1 0.000000913 0.000000741 -0.000004461 38 1 -0.000000466 0.000001463 0.000001839 39 1 -0.000000356 0.000002574 0.000000492 40 1 0.000000393 -0.000002935 -0.000000972 41 1 -0.000000266 0.000002748 0.000000233 42 1 -0.000000364 -0.000004199 0.000002971 43 1 0.000000740 -0.000003432 -0.000001527 44 1 -0.000001403 0.000000520 0.000006139 45 1 0.000000364 -0.000001623 -0.000001382 46 1 -0.000000141 0.000002888 -0.000000570 47 1 0.000000095 0.000000344 -0.000000741 48 1 -0.000000379 0.000004898 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006139 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000093 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= -1.23D-11 DEPred=-4.15D-11 R= 2.96D-01 Trust test= 2.96D-01 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-9.22864307D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.51842 0.48158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.998079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599845 2 9 0 -3.557523 -0.954957 1.730060 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782780 0.322832 -1.210378 5 7 0 -2.190306 1.985952 0.815403 6 7 0 1.565141 -1.041408 0.233796 7 7 0 -1.982451 2.729211 -0.292482 8 7 0 -3.806083 3.454698 0.810820 9 7 0 8.666796 0.761362 -1.745556 10 6 0 -1.503947 -0.181642 -0.113381 11 6 0 -0.863045 -1.543067 0.272760 12 6 0 -1.380799 0.813994 1.059564 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774474 -2.470798 -0.935626 15 6 0 0.493389 -1.361061 0.887098 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407208 -0.213517 -1.795958 18 6 0 2.658290 -0.932642 1.062053 19 6 0 -5.260554 -0.968897 0.133983 20 6 0 -4.733962 -0.399606 -2.159411 21 6 0 -3.286102 2.421699 1.449389 22 6 0 2.398954 -1.179844 2.382898 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976468 3.597022 -0.247327 26 6 0 5.120968 -0.529066 1.253711 27 6 0 4.036766 -0.265023 -0.881346 28 6 0 6.332994 -0.185567 0.687563 29 6 0 5.244098 0.079099 -1.459182 30 6 0 6.400920 0.121011 -0.675745 31 6 0 7.650906 0.474448 -1.265732 32 1 0 -1.516426 -1.984724 1.025788 33 1 0 -0.338445 1.115717 1.144991 34 1 0 -1.705063 0.377089 1.998841 35 1 0 -0.101383 -2.047767 -1.676938 36 1 0 -1.756112 -2.607128 -1.386223 37 1 0 -0.393854 -3.444487 -0.632669 38 1 0 -1.026624 1.258993 -1.300818 39 1 0 -2.679432 0.074224 -2.539688 40 1 0 -5.971773 -1.258448 0.891823 41 1 0 -5.066949 -0.258628 -3.176645 42 1 0 -3.653566 1.968089 2.354588 43 1 0 3.073661 -1.158543 3.221171 44 1 0 -3.098451 4.356336 -1.001396 45 1 0 5.086138 -0.769566 2.306662 46 1 0 3.136931 -0.299031 -1.476877 47 1 0 7.227894 -0.155353 1.291813 48 1 0 5.297863 0.316060 -2.511860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941250 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075633 4.858658 7 N 5.852340 4.488276 6.284075 2.841197 1.350203 8 N 7.008619 4.511302 5.880414 4.799395 2.183568 9 N 9.328523 12.824181 15.686238 9.474872 11.222067 10 C 3.786708 2.865915 5.650499 1.406407 2.456053 11 C 2.829639 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.196999 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251645 9.921463 4.310583 5.664620 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583731 21 C 5.785907 3.399154 5.780881 4.212627 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791426 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066700 5.110270 6.665803 25 C 6.972070 4.996819 6.157807 4.057099 2.083985 26 C 4.692451 8.701982 12.365238 6.453813 7.744170 27 C 4.963107 8.060315 11.000000 4.866401 6.835369 28 C 6.063483 9.975023 13.459734 7.382065 8.796504 29 C 6.277297 9.418549 12.211541 6.036933 8.005010 30 C 6.748448 10.301271 13.393913 7.206394 8.916877 31 C 8.171240 11.689604 14.646408 8.435230 10.171786 32 H 2.788484 2.392174 6.060766 3.295982 4.032945 33 H 3.236951 3.872010 7.397240 2.524652 2.072518 34 H 3.184651 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910479 2.510323 5.181337 36 H 4.820731 3.960552 5.425675 3.092405 5.111954 37 H 3.909478 4.667874 7.042321 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408295 42 H 5.648140 2.990561 5.848293 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058485 6.586723 44 H 7.925311 5.990111 6.566872 4.655658 3.121571 45 H 4.421453 8.664855 12.603465 6.928716 7.922334 46 H 4.892313 7.451872 10.081777 3.977672 6.233390 47 H 6.760437 10.823892 14.448626 8.405981 9.670297 48 H 7.097881 9.900870 12.327859 6.218370 8.362530 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926587 13.013909 0.000000 10 C 3.206092 2.955353 4.401926 10.343948 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578124 2.420345 3.594050 10.431952 1.543457 13 C 4.636087 3.281087 4.147202 11.760150 1.526418 14 C 2.980689 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245449 12.876860 2.557954 17 C 5.434110 3.598614 4.517765 12.113401 2.540567 18 C 1.375796 6.064685 7.816648 6.845032 4.389745 19 C 6.826809 4.960226 4.705506 14.159715 3.846174 20 C 6.768902 4.565713 4.953675 13.457319 3.829718 21 C 6.083201 2.197313 1.321075 12.483435 3.520755 22 C 2.309340 6.452525 7.902715 7.752306 4.739246 23 C 7.345143 5.140579 5.021293 14.397186 4.310287 24 C 2.448478 6.838355 8.750746 5.378756 5.505760 25 C 6.509433 1.320305 1.352107 12.076889 4.057655 26 C 3.734518 7.966533 9.785641 4.820135 6.773414 27 C 2.820505 6.748568 8.843644 4.820529 5.594303 28 C 4.865264 8.865835 10.773467 3.501910 7.877764 29 C 4.201956 7.785068 9.922366 3.501764 6.885875 30 C 5.056010 8.788089 10.840030 2.586259 7.930622 31 C 6.448483 9.941465 12.019008 1.159561 9.250389 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017798 2.715225 4.196072 9.464417 2.150590 34 H 3.977657 3.295389 3.911184 11.033749 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765732 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051023 3.485416 38 H 3.790003 2.022842 4.123776 9.716368 1.926985 39 H 5.191651 3.547489 4.891100 11.394722 2.708172 40 H 7.568697 5.763566 5.187535 15.010766 4.704404 41 H 7.498564 5.172978 5.592714 13.845726 4.699414 42 H 6.386684 3.221632 2.148601 13.040655 3.915748 43 H 3.348696 7.281803 8.626857 7.722536 5.747005 44 H 7.239504 2.096557 2.144253 12.324716 4.891243 45 H 4.094886 8.304332 9.957587 5.620082 7.044961 46 H 2.438862 6.064744 8.217633 5.637023 4.838455 47 H 5.828487 9.780651 11.619486 3.483735 8.844224 48 H 4.828515 7.984479 10.186908 3.483564 7.229456 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803991 2.431738 4.633036 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544058 6.993838 5.289805 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157062 26 C 6.148078 6.641873 8.275832 6.581775 4.716048 27 C 5.193602 5.855034 7.017629 5.293055 4.109041 28 C 7.334701 7.787176 9.377774 7.640231 5.960082 29 C 6.551964 7.125546 8.283549 6.557385 5.490749 30 C 7.512257 8.002916 9.385555 7.633564 6.287920 31 C 8.883957 9.332416 10.683371 8.931432 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329696 7.130501 5.814561 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773786 8.533722 6.910384 4.843384 46 H 4.539677 5.299268 6.185965 4.506508 3.701972 47 H 8.272092 8.666208 10.353242 8.623263 6.853545 48 H 7.011936 7.589963 8.540399 6.864720 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182261 6.836478 4.138223 4.804113 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715185 1.466500 9.231238 9.083483 25 C 4.525717 4.135699 7.347301 5.119576 4.766328 26 C 9.090073 9.062551 2.502876 10.450992 10.430043 27 C 8.091670 7.500127 2.474412 9.379045 8.864380 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407517 8.662801 3.750553 10.676337 10.014048 30 C 10.429317 9.877558 4.258803 11.740252 11.245350 31 C 11.772181 11.092173 5.685482 13.067067 12.447794 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782475 4.044919 5.573189 4.940648 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895407 4.994828 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353147 4.695437 7.065721 4.017385 5.210511 43 H 7.544014 8.250231 2.210283 8.889647 9.512393 44 H 5.393263 4.648679 8.085244 5.858488 5.160899 45 H 9.206330 9.448682 2.733146 10.574227 10.794306 46 H 7.338032 6.552471 2.660212 8.576791 7.901071 47 H 11.206762 11.074434 4.640932 12.568362 12.452172 48 H 9.750064 8.750499 4.615134 10.960464 10.063494 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896169 2.531850 9.738075 0.000000 25 C 2.087128 7.657134 5.202362 8.122373 0.000000 26 C 8.912022 3.017935 11.033319 1.399095 9.211199 27 C 8.140958 3.764919 9.692028 1.398718 8.031365 28 C 9.995260 4.397660 12.129704 2.417545 10.091981 29 C 9.311920 4.943820 10.918194 2.418290 9.023418 30 C 10.180754 5.202235 12.081993 2.792497 10.010075 31 C 11.435987 6.605466 13.346897 4.219195 11.123340 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661789 3.880025 34 H 2.642349 4.406189 5.187507 5.937283 4.126707 35 H 6.316049 4.846364 5.701783 4.825974 6.494116 36 H 5.972493 5.788609 4.296802 6.344104 6.424783 37 H 6.863833 4.692765 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040451 5.599357 3.221508 39 H 4.668128 7.182935 3.363000 7.318868 4.213461 40 H 4.589901 8.502856 2.156405 9.959575 5.817654 41 H 5.635225 9.353976 2.137014 9.740751 5.274187 42 H 1.077115 6.822264 4.895849 8.238256 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504364 5.727430 8.732392 1.077059 45 H 9.000749 2.719392 11.276764 2.156605 9.518170 46 H 7.564440 4.027196 8.791893 2.139454 7.352869 47 H 10.826363 5.055562 13.115513 3.397028 10.980814 48 H 9.685539 5.882181 11.069359 3.398071 9.184628 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702834 5.015472 6.812538 6.246685 7.051493 34 H 6.926112 6.455725 8.163724 7.767725 8.539669 35 H 6.178034 4.575524 7.103510 5.757181 6.927187 36 H 7.653876 6.268795 8.694722 7.498272 8.630452 37 H 6.517006 5.459050 7.590392 6.699648 7.673564 38 H 6.893160 5.304385 7.759148 6.382725 7.540168 39 H 8.694830 6.926219 9.576349 7.996865 9.269804 40 H 11.122583 10.212829 12.353140 11.537418 12.547657 41 H 11.112823 9.388613 12.037281 10.458557 11.743536 42 H 9.189133 8.637087 10.351260 9.863141 10.662425 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824027 8.501923 10.603472 9.386290 10.405867 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369739 3.318823 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970897 2.478217 4.894753 4.821676 1.768294 38 H 8.712994 4.021778 2.544818 3.482210 3.454301 39 H 10.416287 4.278372 4.487961 4.651814 3.448699 40 H 13.900912 4.516142 6.118426 4.701626 6.456240 41 H 12.881491 5.765940 6.551650 6.204198 5.486983 42 H 11.963643 4.685916 3.630385 2.540571 6.708078 43 H 6.614388 5.154724 4.596221 5.166087 5.904497 44 H 11.431868 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859169 6.894199 6.664325 46 H 4.584629 5.546046 4.577548 5.998555 3.685753 47 H 2.667700 8.937589 7.673764 8.976697 8.130990 48 H 2.667345 8.015179 6.766090 8.330133 5.952867 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337565 4.233710 43 H 6.830314 5.665799 6.565455 8.234396 9.341076 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989394 6.769430 7.382060 9.192560 11.158770 46 H 5.410860 4.803439 4.449003 5.924439 9.460428 47 H 9.689966 8.521331 8.766936 10.624886 13.251717 48 H 7.718203 7.075925 6.508063 7.981009 11.877240 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468508 4.156261 9.291874 0.000000 45 H 11.550449 9.158574 2.244480 10.208115 0.000000 46 H 8.378215 8.119779 4.776444 7.796058 4.282053 47 H 13.082084 11.137534 4.688972 11.499893 2.448325 48 H 10.401996 10.321802 6.323699 9.439461 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900685 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194935209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796771962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 4.41D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000655 -0.000003250 -0.000002040 2 9 0.000000393 -0.000003333 -0.000000876 3 9 0.000000129 0.000000005 -0.000000526 4 8 -0.000000227 0.000001377 0.000000626 5 7 -0.000000616 -0.000001686 0.000003010 6 7 0.000000325 0.000000157 -0.000001417 7 7 -0.000000860 -0.000000179 0.000003926 8 7 -0.000001012 -0.000002231 0.000005134 9 7 -0.000000362 0.000004839 0.000000353 10 6 0.000000029 -0.000000257 0.000000019 11 6 0.000000460 -0.000000635 -0.000001883 12 6 -0.000000171 -0.000001841 0.000001353 13 6 0.000000056 -0.000000226 -0.000000076 14 6 0.000000607 0.000001028 -0.000003105 15 6 0.000000416 -0.000001068 -0.000001669 16 6 0.000000205 -0.000001754 -0.000000480 17 6 -0.000000115 0.000001408 0.000000122 18 6 0.000000365 -0.000000666 -0.000001333 19 6 0.000000293 -0.000001708 -0.000000693 20 6 -0.000000141 0.000001499 -0.000000005 21 6 -0.000000562 -0.000002935 0.000003681 22 6 0.000000524 -0.000002474 -0.000001648 23 6 0.000000069 -0.000000076 -0.000000366 24 6 0.000000137 0.000000511 -0.000001035 25 6 -0.000000996 -0.000000513 0.000005111 26 6 0.000000223 -0.000000200 -0.000000974 27 6 0.000000015 0.000002341 -0.000000601 28 6 0.000000141 0.000000951 -0.000000748 29 6 -0.000000133 0.000003446 -0.000000189 30 6 -0.000000105 0.000002777 -0.000000371 31 6 -0.000000431 0.000003857 0.000000161 32 1 0.000000626 -0.000001813 -0.000002373 33 1 -0.000000246 -0.000001631 0.000001646 34 1 0.000000047 -0.000003158 0.000000780 35 1 0.000000406 0.000002194 -0.000002578 36 1 0.000000603 0.000001331 -0.000003185 37 1 0.000000913 0.000000722 -0.000004420 38 1 -0.000000513 0.000001416 0.000001911 39 1 -0.000000263 0.000002610 0.000000450 40 1 0.000000423 -0.000002925 -0.000001025 41 1 -0.000000234 0.000002761 0.000000235 42 1 -0.000000380 -0.000004190 0.000003047 43 1 0.000000587 -0.000003412 -0.000001703 44 1 -0.000001389 0.000000433 0.000006215 45 1 0.000000399 -0.000001599 -0.000001335 46 1 -0.000000074 0.000002861 -0.000000540 47 1 0.000000133 0.000000374 -0.000000706 48 1 -0.000000349 0.000004860 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000021 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= -8.19D-12 DEPred=-3.00D-11 R= 2.73D-01 Trust test= 2.73D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.37351682D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.271749D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564551 2.599839 2 9 0 -3.557521 -0.954968 1.730057 3 9 0 -6.923280 -0.957161 -1.512507 4 8 0 -0.782783 0.322842 -1.210377 5 7 0 -2.190311 1.985950 0.815412 6 7 0 1.565143 -1.041406 0.233790 7 7 0 -1.982456 2.729215 -0.292470 8 7 0 -3.806091 3.454692 0.810835 9 7 0 8.666805 0.761343 -1.745554 10 6 0 -1.503948 -0.181639 -0.113382 11 6 0 -0.863044 -1.543065 0.272753 12 6 0 -1.380801 0.813993 1.059568 13 6 0 -2.968589 -0.394118 -0.487055 14 6 0 -0.774472 -2.470790 -0.935638 15 6 0 0.493390 -1.361059 0.887092 16 6 0 -3.929600 -0.772994 0.443071 17 6 0 -3.407210 -0.213508 -1.795957 18 6 0 2.658291 -0.932640 1.062049 19 6 0 -5.260553 -0.968902 0.133982 20 6 0 -4.733965 -0.399597 -2.159410 21 6 0 -3.286108 2.421691 1.449400 22 6 0 2.398953 -1.179840 2.382894 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955672 -0.572923 0.480648 25 6 0 -2.976476 3.597023 -0.247312 26 6 0 5.120962 -0.529030 1.253718 27 6 0 4.036778 -0.265063 -0.881357 28 6 0 6.332990 -0.185535 0.687572 29 6 0 5.244112 0.079054 -1.459191 30 6 0 6.400926 0.121002 -0.675745 31 6 0 7.650914 0.474434 -1.265731 32 1 0 -1.516424 -1.984726 1.025779 33 1 0 -0.338447 1.115717 1.144996 34 1 0 -1.705064 0.377083 1.998843 35 1 0 -0.101381 -2.047755 -1.676947 36 1 0 -1.756110 -2.607119 -1.386235 37 1 0 -0.393851 -3.444480 -0.632685 38 1 0 -1.026628 1.259002 -1.300812 39 1 0 -2.679436 0.074239 -2.539686 40 1 0 -5.971771 -1.258459 0.891820 41 1 0 -5.066953 -0.258613 -3.176643 42 1 0 -3.653571 1.968077 2.354596 43 1 0 3.073659 -1.158541 3.221167 44 1 0 -3.098460 4.356340 -1.001378 45 1 0 5.086125 -0.769494 2.306677 46 1 0 3.136950 -0.299098 -1.476895 47 1 0 7.227883 -0.155292 1.291829 48 1 0 5.297885 0.315983 -2.511876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433268 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518751 4.240062 6.279761 0.000000 5 N 4.941243 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075637 4.858662 7 N 5.852334 4.488279 6.284075 2.841198 1.350203 8 N 7.008612 4.511303 5.880410 4.799394 2.183568 9 N 9.328523 12.824186 15.686246 9.474883 11.222084 10 C 3.786705 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543429 2.883901 6.361731 2.398230 1.445130 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977166 4.290671 16 C 5.210123 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310585 5.664621 19 C 6.520855 2.334088 2.340026 4.850395 4.315309 20 C 7.351499 4.101269 2.349992 4.127278 4.583729 21 C 5.785901 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996362 10.105828 5.029224 5.791422 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110275 6.665809 25 C 6.972063 4.996821 6.157805 4.057099 2.083985 26 C 4.692451 8.701976 12.365236 6.453809 7.744156 27 C 4.963108 8.060325 11.000010 4.866421 6.835402 28 C 6.063483 9.975019 13.459734 7.382064 8.796496 29 C 6.277298 9.418559 12.211552 6.036952 8.005043 30 C 6.748449 10.301275 13.393919 7.206403 8.916890 31 C 8.171240 11.689609 14.646415 8.435240 10.171801 32 H 2.788484 2.392172 6.060765 3.295982 4.032945 33 H 3.236944 3.872011 7.397240 2.524652 2.072518 34 H 3.184645 2.297434 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910481 2.510323 5.181337 36 H 4.820733 3.960551 5.425675 3.092403 5.111953 37 H 3.909483 4.667872 7.042321 3.831149 5.900324 38 H 5.131470 4.526947 6.302912 0.971615 2.522105 39 H 6.390486 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298856 5.180637 2.589067 4.749569 5.408293 42 H 5.648133 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799809 11.062866 6.058483 6.586719 44 H 7.925305 5.990113 6.566870 4.655658 3.121571 45 H 4.421452 8.664843 12.603459 6.928704 7.922301 46 H 4.892315 7.451889 10.081792 3.977705 6.233444 47 H 6.760436 10.823885 14.448623 8.405975 9.670278 48 H 7.097882 9.900885 12.327875 6.218397 8.362578 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926607 13.013931 0.000000 10 C 3.206095 2.955353 4.401925 10.343956 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578128 2.420345 3.594050 10.431964 1.543457 13 C 4.636089 3.281087 4.147200 11.760158 1.526418 14 C 2.980687 5.377076 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245449 12.876867 2.557954 17 C 5.434113 3.598613 4.517760 12.113411 2.540567 18 C 1.375796 6.064687 7.816650 6.845032 4.389746 19 C 6.826810 4.960227 4.705505 14.159721 3.846174 20 C 6.768905 4.565712 4.953670 13.457329 3.829719 21 C 6.083205 2.197313 1.321075 12.483454 3.520754 22 C 2.309340 6.452521 7.902711 7.752306 4.739245 23 C 7.345145 5.140580 5.021289 14.397194 4.310287 24 C 2.448479 6.838362 8.750753 5.378756 5.505763 25 C 6.509438 1.320305 1.352107 12.076912 4.057655 26 C 3.734520 7.966518 9.785626 4.820135 6.773410 27 C 2.820505 6.748605 8.843681 4.820529 5.594318 28 C 4.865265 8.865827 10.773459 3.501910 7.877762 29 C 4.201956 7.785106 9.922405 3.501764 6.885889 30 C 5.056011 8.788104 10.840046 2.586259 7.930629 31 C 6.448484 9.941483 12.019028 1.159561 9.250397 32 H 3.318607 4.916930 5.905594 10.905015 2.132831 33 H 3.017802 2.715225 4.196072 9.464430 2.150590 34 H 3.977660 3.295388 3.911184 11.033759 2.194109 35 H 2.727811 5.317392 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765729 10.959599 2.750762 37 H 3.219192 6.383880 7.831073 10.051016 3.485416 38 H 3.790007 2.022842 4.123775 9.716383 1.926985 39 H 5.191655 3.547486 4.891094 11.394734 2.708173 40 H 7.568697 5.763568 5.187535 15.010771 4.704404 41 H 7.498567 5.172977 5.592708 13.845737 4.699414 42 H 6.386688 3.221632 2.148601 13.040671 3.915747 43 H 3.348696 7.281799 8.626853 7.722536 5.747003 44 H 7.239509 2.096557 2.144254 12.324742 4.891243 45 H 4.094888 8.304298 9.957550 5.620082 7.044950 46 H 2.438861 6.064805 8.217692 5.637022 4.838481 47 H 5.828489 9.780631 11.619464 3.483735 8.844218 48 H 4.828515 7.984536 10.186966 3.483564 7.229477 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573064 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437004 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803991 2.431739 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376801 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919798 5.544063 6.993841 5.289804 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641862 8.275829 6.581783 4.716048 27 C 5.193603 5.855059 7.017642 5.293044 4.109041 28 C 7.334702 7.787170 9.377773 7.640237 5.960083 29 C 6.551965 7.125570 8.283562 6.557375 5.490749 30 C 7.512258 8.002926 9.385562 7.633562 6.287921 31 C 8.883958 9.332427 10.683378 8.931430 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153963 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230441 5.516702 43 H 4.933420 5.329692 7.130499 5.814562 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011159 45 H 6.334656 6.773761 8.533713 6.910399 4.843385 46 H 4.539677 5.299310 6.185986 4.506487 3.701973 47 H 8.272093 8.666193 10.353237 8.623273 6.853546 48 H 7.011937 7.589998 8.540418 6.864703 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182257 6.836479 4.138222 4.804109 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231240 9.083487 25 C 4.525718 4.135695 7.347303 5.119577 4.766325 26 C 9.090069 9.062549 2.502876 10.450988 10.430042 27 C 8.091680 7.500141 2.474412 9.379055 8.864392 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407528 8.662816 3.750553 10.676347 10.014061 30 C 10.429322 9.877566 4.258804 11.740257 11.245358 31 C 11.772187 11.092183 5.685482 13.067073 12.447803 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453465 3.630852 5.440120 5.704020 34 H 2.948163 4.200786 4.651002 4.234488 5.202744 35 H 4.557933 3.782477 4.044919 5.573190 4.940651 36 H 3.381484 2.936559 5.318356 4.156433 3.786631 37 H 4.560220 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842644 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065722 4.017383 5.210507 43 H 7.544011 8.250229 2.210283 8.889644 9.512391 44 H 5.393263 4.648676 8.085247 5.858488 5.160896 45 H 9.206321 9.448675 2.733147 10.574219 10.794300 46 H 7.338050 6.552492 2.660212 8.576807 7.901090 47 H 11.206757 11.074431 4.640932 12.568358 12.452170 48 H 9.750080 8.750519 4.615134 10.960479 10.063513 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761450 8.800994 0.000000 24 C 7.896175 2.531850 9.738078 0.000000 25 C 2.087129 7.657130 5.202361 8.122380 0.000000 26 C 8.912007 3.017934 11.033317 1.399095 9.211184 27 C 8.140991 3.764920 9.692039 1.398718 8.031404 28 C 9.995251 4.397659 12.129705 2.417546 10.091973 29 C 9.311954 4.943821 10.918206 2.418290 9.023459 30 C 10.180768 5.202235 12.081999 2.792497 10.010092 31 C 11.436004 6.605466 13.346904 4.219195 11.123361 32 H 4.767363 4.221348 4.829374 5.677516 5.908336 33 H 3.238353 3.780918 6.088336 4.661795 3.880025 34 H 2.642349 4.406185 5.187506 5.937286 4.126707 35 H 6.316049 4.846366 5.701784 4.825974 6.494116 36 H 5.972491 5.788611 4.296803 6.344104 6.424781 37 H 6.863832 4.692768 5.909633 5.329512 7.510075 38 H 3.744430 5.590371 5.040451 5.599363 3.221508 39 H 4.668124 7.182935 3.363000 7.318873 4.213457 40 H 4.589901 8.502853 2.156405 9.959576 5.817656 41 H 5.635220 9.353976 2.137014 9.740756 5.274182 42 H 1.077115 6.822260 4.895846 8.238261 3.143541 43 H 7.510250 1.076282 9.768348 2.937915 8.440964 44 H 3.128000 8.504360 5.727429 8.732400 1.077059 45 H 9.000715 2.719390 11.276757 2.156605 9.518133 46 H 7.564494 4.027198 8.791909 2.139454 7.352932 47 H 10.826342 5.055560 13.115510 3.397028 10.980791 48 H 9.685589 5.882182 11.069376 3.398071 9.184689 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367419 33 H 5.702821 5.015502 6.812530 6.246713 7.051504 34 H 6.926102 6.455746 8.163718 7.767745 8.539677 35 H 6.178041 4.575512 7.103516 5.757171 6.927186 36 H 7.653883 6.268786 8.694727 7.498263 8.630450 37 H 6.517019 5.459030 7.590401 6.699629 7.673559 38 H 6.893152 5.304413 7.759145 6.382753 7.540179 39 H 8.694830 6.926234 9.576351 7.996881 9.269814 40 H 11.122579 10.212837 12.353138 11.537427 12.547661 41 H 11.112823 9.388626 12.037283 10.458571 11.743545 42 H 9.189119 8.637116 10.351252 9.863171 10.662437 43 H 2.908366 4.307738 4.241354 5.305494 5.281464 44 H 9.824011 8.501964 10.603463 9.386334 10.405886 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369752 3.318823 0.000000 34 H 9.909654 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512962 1.770743 37 H 8.970890 2.478216 4.894754 4.821677 1.768294 38 H 8.713008 4.021778 2.544818 3.482209 3.454302 39 H 10.416298 4.278373 4.487960 4.651813 3.448702 40 H 13.900917 4.516141 6.118427 4.701626 6.456240 41 H 12.881501 5.765941 6.551649 6.204197 5.486986 42 H 11.963658 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596217 5.166083 5.904498 44 H 11.431890 6.842610 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859139 6.894175 6.664340 46 H 4.584628 5.546044 4.577598 5.998590 3.685729 47 H 2.667700 8.937591 7.673747 8.976683 8.131000 48 H 2.667345 8.015178 6.766131 8.330163 5.952851 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337561 4.233710 43 H 6.830315 5.665803 6.565452 8.234396 9.341073 44 H 7.102096 8.264601 3.738402 4.569284 6.585292 45 H 7.989408 6.769456 7.382040 9.192555 11.158762 46 H 5.410841 4.803402 4.449051 5.924462 9.460443 47 H 9.689975 8.521347 8.766925 10.624885 13.251712 48 H 7.718188 7.075896 6.508104 7.981032 11.877254 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468503 4.156261 9.291870 0.000000 45 H 11.550445 9.158541 2.244475 10.208077 0.000000 46 H 8.378233 8.119826 4.776446 7.796124 4.282053 47 H 13.082084 11.137514 4.688970 11.499869 2.448325 48 H 10.402016 10.321847 6.323701 9.439528 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900690 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192621476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794458219 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000625 -0.000003216 -0.000001993 2 9 0.000000415 -0.000003358 -0.000000727 3 9 0.000000065 -0.000000006 -0.000000540 4 8 -0.000000223 0.000001387 0.000000645 5 7 -0.000000503 -0.000001755 0.000002968 6 7 0.000000130 0.000000091 -0.000001345 7 7 -0.000000820 -0.000000262 0.000003949 8 7 -0.000000897 -0.000002162 0.000005089 9 7 -0.000000399 0.000004850 0.000000378 10 6 -0.000000053 -0.000000327 0.000000071 11 6 0.000000486 -0.000000664 -0.000001820 12 6 -0.000000117 -0.000001836 0.000001332 13 6 0.000000014 -0.000000204 -0.000000200 14 6 0.000000593 0.000001050 -0.000003055 15 6 0.000000571 -0.000001028 -0.000001853 16 6 0.000000337 -0.000001682 -0.000000710 17 6 -0.000000142 0.000001378 0.000000213 18 6 0.000000287 -0.000000610 -0.000001451 19 6 0.000000175 -0.000001725 -0.000000688 20 6 -0.000000020 0.000001511 0.000000041 21 6 -0.000000649 -0.000002800 0.000003552 22 6 0.000000538 -0.000002533 -0.000001592 23 6 0.000000152 -0.000000050 -0.000000404 24 6 0.000000278 0.000000505 -0.000000898 25 6 -0.000001193 -0.000000537 0.000005260 26 6 0.000000315 -0.000000183 -0.000001066 27 6 -0.000000106 0.000002339 -0.000000578 28 6 0.000000022 0.000000902 -0.000000745 29 6 -0.000000086 0.000003495 -0.000000248 30 6 -0.000000041 0.000002750 -0.000000173 31 6 -0.000000357 0.000003858 0.000000096 32 1 0.000000640 -0.000001809 -0.000002392 33 1 -0.000000260 -0.000001626 0.000001647 34 1 0.000000044 -0.000003151 0.000000795 35 1 0.000000416 0.000002194 -0.000002594 36 1 0.000000607 0.000001327 -0.000003190 37 1 0.000000917 0.000000722 -0.000004431 38 1 -0.000000499 0.000001450 0.000001880 39 1 -0.000000308 0.000002588 0.000000486 40 1 0.000000408 -0.000002929 -0.000000994 41 1 -0.000000241 0.000002753 0.000000248 42 1 -0.000000394 -0.000004230 0.000003090 43 1 0.000000621 -0.000003420 -0.000001659 44 1 -0.000001378 0.000000437 0.000006206 45 1 0.000000384 -0.000001613 -0.000001368 46 1 -0.000000100 0.000002880 -0.000000556 47 1 0.000000103 0.000000357 -0.000000737 48 1 -0.000000360 0.000004893 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000031 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= 1.36D-11 DEPred=-4.27D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.40310187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 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0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.074721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564556 2.599847 2 9 0 -3.557524 -0.954951 1.730062 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782779 0.322828 -1.210379 5 7 0 -2.190304 1.985952 0.815399 6 7 0 1.565139 -1.041409 0.233797 7 7 0 -1.982448 2.729210 -0.292487 8 7 0 -3.806077 3.454702 0.810816 9 7 0 8.666791 0.761372 -1.745555 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863046 -1.543069 0.272763 12 6 0 -1.380797 0.813994 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470803 -0.935622 15 6 0 0.493388 -1.361063 0.887100 16 6 0 -3.929601 -0.772987 0.443073 17 6 0 -3.407206 -0.213522 -1.795958 18 6 0 2.658289 -0.932644 1.062054 19 6 0 -5.260554 -0.968894 0.133984 20 6 0 -4.733961 -0.399610 -2.159412 21 6 0 -3.286098 2.421702 1.449386 22 6 0 2.398955 -1.179847 2.382900 23 6 0 -5.637167 -0.774501 -1.182765 24 6 0 3.955669 -0.572923 0.480651 25 6 0 -2.976463 3.597023 -0.247333 26 6 0 5.120969 -0.529079 1.253708 27 6 0 4.036761 -0.265008 -0.881342 28 6 0 6.332994 -0.185577 0.687560 29 6 0 5.244092 0.079116 -1.459178 30 6 0 6.400917 0.121016 -0.675744 31 6 0 7.650902 0.474456 -1.265731 32 1 0 -1.516428 -1.984724 1.025792 33 1 0 -0.338443 1.115717 1.144988 34 1 0 -1.705061 0.377092 1.998841 35 1 0 -0.101385 -2.047773 -1.676935 36 1 0 -1.756114 -2.607133 -1.386218 37 1 0 -0.393856 -3.444491 -0.632664 38 1 0 -1.026622 1.258988 -1.300820 39 1 0 -2.679431 0.074216 -2.539689 40 1 0 -5.971774 -1.258442 0.891825 41 1 0 -5.066947 -0.258635 -3.176646 42 1 0 -3.653562 1.968094 2.354585 43 1 0 3.073662 -1.158547 3.221171 44 1 0 -3.098445 4.356336 -1.001403 45 1 0 5.086142 -0.769591 2.306657 46 1 0 3.136924 -0.299008 -1.476870 47 1 0 7.227896 -0.155372 1.291807 48 1 0 5.297855 0.316089 -2.511853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518755 4.240061 6.279760 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075631 4.858655 7 N 5.852343 4.488275 6.284075 2.841198 1.350203 8 N 7.008622 4.511301 5.880418 4.799396 2.183568 9 N 9.328522 12.824178 15.686234 9.474867 11.222058 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954062 4.141138 6.358590 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210129 1.351995 3.580547 3.719839 3.282610 17 C 6.196999 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251645 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785910 3.399153 5.780883 4.212627 1.338873 22 C 1.710329 5.996366 10.105830 5.029226 5.791428 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066698 5.110268 6.665799 25 C 6.972072 4.996818 6.157809 4.057100 2.083985 26 C 4.692451 8.701984 12.365238 6.453814 7.744173 27 C 4.963107 8.060311 10.999996 4.866393 6.835356 28 C 6.063483 9.975023 13.459733 7.382064 8.796505 29 C 6.277297 9.418545 12.211536 6.036925 8.004996 30 C 6.748448 10.301269 13.393910 7.206389 8.916870 31 C 8.171240 11.689601 14.646404 8.435225 10.171777 32 H 2.788484 2.392175 6.060766 3.295982 4.032945 33 H 3.236954 3.872010 7.397241 2.524651 2.072518 34 H 3.184654 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974613 6.910478 2.510323 5.181337 36 H 4.820730 3.960553 5.425674 3.092406 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938881 2.573587 2.603256 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408296 42 H 5.648142 2.990560 5.848296 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058485 6.586725 44 H 7.925314 5.990110 6.566874 4.655659 3.121571 45 H 4.421453 8.664858 12.603466 6.928719 7.922343 46 H 4.892312 7.451866 10.081771 3.977659 6.233370 47 H 6.760437 10.823894 14.448626 8.405981 9.670301 48 H 7.097880 9.900864 12.327853 6.218359 8.362510 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926576 13.013896 0.000000 10 C 3.206090 2.955353 4.401927 10.343943 0.000000 11 C 2.479771 4.452520 5.824831 10.010087 1.553492 12 C 3.578121 2.420345 3.594050 10.431945 1.543457 13 C 4.636086 3.281087 4.147204 11.760146 1.526418 14 C 2.980690 5.377076 6.881298 10.012016 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245451 12.876857 2.557954 17 C 5.434108 3.598615 4.517769 12.113396 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389744 19 C 6.826808 4.960225 4.705508 14.159711 3.846174 20 C 6.768901 4.565714 4.953680 13.457314 3.829718 21 C 6.083198 2.197313 1.321075 12.483425 3.520755 22 C 2.309340 6.452527 7.902716 7.752305 4.739247 23 C 7.345142 5.140580 5.021296 14.397182 4.310287 24 C 2.448478 6.838351 8.750741 5.378755 5.505758 25 C 6.509431 1.320305 1.352107 12.076877 4.057656 26 C 3.734518 7.966536 9.785644 4.820135 6.773415 27 C 2.820505 6.748553 8.843628 4.820529 5.594296 28 C 4.865263 8.865836 10.773467 3.501910 7.877764 29 C 4.201956 7.785052 9.922349 3.501764 6.885869 30 C 5.056010 8.788080 10.840021 2.586259 7.930619 31 C 6.448483 9.941455 12.018997 1.159561 9.250385 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017795 2.715225 4.196071 9.464409 2.150590 34 H 3.977654 3.295389 3.911184 11.033743 2.194109 35 H 2.727814 5.317392 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765734 10.959603 2.750763 37 H 3.219196 6.383880 7.831076 10.051026 3.485416 38 H 3.790001 2.022842 4.123777 9.716360 1.926985 39 H 5.191649 3.547491 4.891104 11.394717 2.708173 40 H 7.568696 5.763565 5.187536 15.010762 4.704404 41 H 7.498562 5.172980 5.592720 13.845721 4.699414 42 H 6.386681 3.221632 2.148601 13.040645 3.915748 43 H 3.348696 7.281805 8.626858 7.722536 5.747005 44 H 7.239502 2.096557 2.144253 12.324703 4.891244 45 H 4.094886 8.304342 9.957597 5.620082 7.044964 46 H 2.438862 6.064720 8.217610 5.637022 4.838445 47 H 5.828487 9.780656 11.619490 3.483735 8.844225 48 H 4.828515 7.984456 10.186884 3.483564 7.229447 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919798 5.544055 6.993837 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641875 8.275832 6.581773 4.716047 27 C 5.193602 5.855023 7.017624 5.293060 4.109041 28 C 7.334701 7.787176 9.377774 7.640230 5.960082 29 C 6.551964 7.125535 8.283543 6.557390 5.490749 30 C 7.512256 8.002911 9.385552 7.633566 6.287920 31 C 8.883956 9.332409 10.683367 8.931434 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716965 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933420 5.329697 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334653 6.773794 8.533725 6.910379 4.843383 46 H 4.539677 5.299252 6.185956 4.506517 3.701972 47 H 8.272091 8.666211 10.353243 8.623261 6.853544 48 H 7.011936 7.589948 8.540391 6.864727 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410689 4.182264 6.836476 4.138224 4.804116 22 C 6.631672 7.218597 1.368574 7.985624 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525717 4.135702 7.347300 5.119577 4.766332 26 C 9.090074 9.062551 2.502876 10.450992 10.430043 27 C 8.091665 7.500122 2.474412 9.379041 8.864375 28 C 10.282300 10.051873 3.768529 11.633159 11.429285 29 C 9.407512 8.662795 3.750553 10.676333 10.014042 30 C 10.429314 9.877554 4.258803 11.740250 11.245346 31 C 11.772178 11.092169 5.685481 13.067064 12.447790 32 H 2.762476 3.830728 4.305397 3.980668 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202745 35 H 4.557933 3.782473 4.044920 5.573189 4.940646 36 H 3.381485 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568665 4.300818 5.513717 5.517134 38 H 3.949351 2.842645 4.895406 4.994828 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353148 4.695439 7.065719 4.017386 5.210514 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393263 4.648682 8.085243 5.858489 5.160903 45 H 9.206333 9.448684 2.733146 10.574230 10.794307 46 H 7.338025 6.552463 2.660212 8.576785 7.901064 47 H 11.206763 11.074434 4.640931 12.568363 12.452172 48 H 9.750057 8.750490 4.615133 10.960458 10.063487 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896165 2.531850 9.738074 0.000000 25 C 2.087128 7.657136 5.202365 8.122368 0.000000 26 C 8.912024 3.017936 11.033319 1.399094 9.211202 27 C 8.140944 3.764919 9.692024 1.398718 8.031349 28 C 9.995260 4.397660 12.129704 2.417545 10.091981 29 C 9.311906 4.943820 10.918190 2.418290 9.023401 30 C 10.180746 5.202235 12.081990 2.792497 10.010066 31 C 11.435978 6.605465 13.346893 4.219194 11.123329 32 H 4.767364 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780923 6.088336 4.661785 3.880025 34 H 2.642350 4.406189 5.187508 5.937280 4.126708 35 H 6.316050 4.846364 5.701781 4.825976 6.494117 36 H 5.972494 5.788609 4.296802 6.344106 6.424785 37 H 6.863834 4.692763 5.909633 5.329515 7.510077 38 H 3.744432 5.590374 5.040450 5.599354 3.221509 39 H 4.668132 7.182935 3.363000 7.318865 4.213465 40 H 4.589901 8.502857 2.156405 9.959574 5.817654 41 H 5.635228 9.353976 2.137014 9.740749 5.274191 42 H 1.077115 6.822265 4.895852 8.238252 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440970 44 H 3.128000 8.504365 5.727433 8.732388 1.077059 45 H 9.000759 2.719393 11.276765 2.156605 9.518181 46 H 7.564420 4.027195 8.791886 2.139454 7.352844 47 H 10.826367 5.055562 13.115513 3.397027 10.980818 48 H 9.685518 5.882181 11.069352 3.398071 9.184602 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702837 5.015459 6.812538 6.246672 7.051487 34 H 6.926114 6.455716 8.163724 7.767716 8.539664 35 H 6.178032 4.575529 7.103509 5.757187 6.927190 36 H 7.653875 6.268800 8.694721 7.498276 8.630453 37 H 6.517003 5.459058 7.590390 6.699656 7.673567 38 H 6.893162 5.304373 7.759148 6.382713 7.540161 39 H 8.694830 6.926213 9.576348 7.996858 9.269800 40 H 11.122584 10.212825 12.353140 11.537414 12.547655 41 H 11.112822 9.388608 12.037279 10.458551 11.743532 42 H 9.189135 8.637074 10.351260 9.863127 10.662417 43 H 2.908369 4.307736 4.241356 5.305492 5.281464 44 H 9.824030 8.501906 10.603472 9.386271 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369732 3.318823 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245835 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278372 4.487961 4.651815 3.448696 40 H 13.900909 4.516142 6.118426 4.701626 6.456240 41 H 12.881486 5.765939 6.551650 6.204199 5.486980 42 H 11.963635 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596223 5.166088 5.904497 44 H 11.431855 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834551 5.859178 6.894205 6.664322 46 H 4.584629 5.546047 4.577528 5.998541 3.685763 47 H 2.667699 8.937588 7.673767 8.976700 8.130988 48 H 2.667345 8.015180 6.766073 8.330121 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977974 6.181912 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206982 6.988950 4.556933 5.337567 4.233711 43 H 6.830313 5.665798 6.565456 8.234397 9.341078 44 H 7.102100 8.264603 3.738404 4.569294 6.585291 45 H 7.989390 6.769422 7.382066 9.192562 11.158773 46 H 5.410867 4.803453 4.448984 5.924429 9.460423 47 H 9.689964 8.521326 8.766938 10.624886 13.251718 48 H 7.718210 7.075937 6.508046 7.981000 11.877234 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468761 0.000000 44 H 5.468513 4.156261 9.291876 0.000000 45 H 11.550450 9.158583 2.244482 10.208126 0.000000 46 H 8.378208 8.119760 4.776443 7.796032 4.282053 47 H 13.082083 11.137538 4.688973 11.499897 2.448325 48 H 10.401989 10.321783 6.323698 9.439433 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196170439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798007207 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2796 2466. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000694 -0.000003306 -0.000002055 2 9 0.000000392 -0.000003323 -0.000000957 3 9 0.000000208 0.000000016 -0.000000503 4 8 -0.000000217 0.000001365 0.000000594 5 7 -0.000000649 -0.000001694 0.000003069 6 7 0.000000479 0.000000189 -0.000001461 7 7 -0.000000805 -0.000000105 0.000003857 8 7 -0.000001006 -0.000002333 0.000005124 9 7 -0.000000306 0.000004842 0.000000317 10 6 0.000000113 -0.000000240 -0.000000022 11 6 0.000000396 -0.000000602 -0.000001877 12 6 -0.000000219 -0.000001820 0.000001342 13 6 0.000000095 -0.000000229 -0.000000011 14 6 0.000000618 0.000000974 -0.000003131 15 6 0.000000322 -0.000001051 -0.000001570 16 6 0.000000048 -0.000001826 -0.000000308 17 6 -0.000000118 0.000001433 0.000000027 18 6 0.000000350 -0.000000720 -0.000001245 19 6 0.000000395 -0.000001683 -0.000000715 20 6 -0.000000243 0.000001478 0.000000004 21 6 -0.000000576 -0.000002934 0.000003746 22 6 0.000000503 -0.000002415 -0.000001684 23 6 0.000000005 -0.000000088 -0.000000375 24 6 0.000000087 0.000000507 -0.000001113 25 6 -0.000001004 -0.000000491 0.000005110 26 6 0.000000186 -0.000000199 -0.000000933 27 6 0.000000111 0.000002359 -0.000000665 28 6 0.000000192 0.000000986 -0.000000808 29 6 -0.000000119 0.000003410 -0.000000080 30 6 -0.000000067 0.000002805 -0.000000543 31 6 -0.000000631 0.000003821 0.000000284 32 1 0.000000631 -0.000001815 -0.000002366 33 1 -0.000000229 -0.000001633 0.000001646 34 1 0.000000033 -0.000003181 0.000000782 35 1 0.000000421 0.000002209 -0.000002587 36 1 0.000000594 0.000001338 -0.000003183 37 1 0.000000907 0.000000730 -0.000004415 38 1 -0.000000534 0.000001415 0.000001931 39 1 -0.000000226 0.000002625 0.000000439 40 1 0.000000433 -0.000002921 -0.000001044 41 1 -0.000000225 0.000002768 0.000000227 42 1 -0.000000364 -0.000004161 0.000003032 43 1 0.000000567 -0.000003396 -0.000001724 44 1 -0.000001378 0.000000422 0.000006215 45 1 0.000000407 -0.000001584 -0.000001307 46 1 -0.000000055 0.000002841 -0.000000525 47 1 0.000000138 0.000000388 -0.000000676 48 1 -0.000000354 0.000004828 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000057 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= 1.18D-11 DEPred=-8.07D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.89470317D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 -0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.039375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564545 2.599829 2 9 0 -3.557518 -0.954987 1.730051 3 9 0 -6.923281 -0.957158 -1.512508 4 8 0 -0.782787 0.322858 -1.210374 5 7 0 -2.190319 1.985947 0.815428 6 7 0 1.565146 -1.041404 0.233781 7 7 0 -1.982467 2.729221 -0.292448 8 7 0 -3.806106 3.454681 0.810860 9 7 0 8.666822 0.761310 -1.745552 10 6 0 -1.503950 -0.181633 -0.113383 11 6 0 -0.863041 -1.543060 0.272741 12 6 0 -1.380806 0.813990 1.059575 13 6 0 -2.968591 -0.394114 -0.487056 14 6 0 -0.774468 -2.470776 -0.935657 15 6 0 0.493392 -1.361055 0.887081 16 6 0 -3.929600 -0.773002 0.443068 17 6 0 -3.407215 -0.213491 -1.795955 18 6 0 2.658292 -0.932635 1.062043 19 6 0 -5.260552 -0.968911 0.133978 20 6 0 -4.733969 -0.399580 -2.159409 21 6 0 -3.286118 2.421678 1.449418 22 6 0 2.398952 -1.179832 2.382888 23 6 0 -5.637170 -0.774495 -1.182767 24 6 0 3.955676 -0.572923 0.480643 25 6 0 -2.976491 3.597024 -0.247285 26 6 0 5.120953 -0.528967 1.253731 27 6 0 4.036799 -0.265132 -0.881376 28 6 0 6.332984 -0.185481 0.687586 29 6 0 5.244136 0.078976 -1.459208 30 6 0 6.400937 0.120985 -0.675746 31 6 0 7.650928 0.474408 -1.265729 32 1 0 -1.516420 -1.984729 1.025764 33 1 0 -0.338453 1.115717 1.145005 34 1 0 -1.705067 0.377072 1.998847 35 1 0 -0.101377 -2.047733 -1.676963 36 1 0 -1.756105 -2.607102 -1.386256 37 1 0 -0.393845 -3.444467 -0.632712 38 1 0 -1.026634 1.259018 -1.300801 39 1 0 -2.679443 0.074266 -2.539682 40 1 0 -5.971768 -1.258478 0.891814 41 1 0 -5.066959 -0.258586 -3.176639 42 1 0 -3.653580 1.968056 2.354612 43 1 0 3.073656 -1.158536 3.221161 44 1 0 -3.098478 4.356345 -1.001345 45 1 0 5.086102 -0.769372 2.306703 46 1 0 3.136981 -0.299214 -1.476928 47 1 0 7.227866 -0.155188 1.291857 48 1 0 5.297922 0.315850 -2.511905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433260 0.000000 3 F 8.723979 4.673602 0.000000 4 O 4.518746 4.240062 6.279761 0.000000 5 N 4.941231 3.369698 6.040040 2.975044 0.000000 6 N 2.557699 5.337413 8.666604 3.075644 4.858671 7 N 5.852322 4.488283 6.284074 2.841198 1.350203 8 N 7.008600 4.511306 5.880403 4.799392 2.183568 9 N 9.328523 12.824196 15.686260 9.474901 11.222115 10 C 3.786698 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119261 6.344833 2.384895 3.809208 12 C 3.543417 2.883903 6.361730 2.398230 1.445130 13 C 4.970076 2.361563 4.124093 2.411427 2.822563 14 C 3.954070 4.141133 6.358593 2.807121 4.993326 15 C 1.743285 4.157567 7.805652 2.977166 4.290672 16 C 5.210116 1.351995 3.580547 3.719840 3.282614 17 C 6.196993 3.606263 3.605012 2.741933 3.624594 18 C 2.533484 6.251643 9.921465 4.310588 5.664624 19 C 6.520849 2.334088 2.340026 4.850395 4.315309 20 C 7.351495 4.101270 2.349992 4.127278 4.583727 21 C 5.785888 3.399160 5.780873 4.212625 1.338873 22 C 1.710329 5.996356 10.105826 5.029221 5.791415 23 C 7.462248 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625949 11.066707 5.110283 6.665820 25 C 6.972051 4.996825 6.157801 4.057098 2.083985 26 C 4.692449 8.701968 12.365234 6.453802 7.744133 27 C 4.963110 8.060342 11.000027 4.866455 6.835459 28 C 6.063482 9.975014 13.459735 7.382063 8.796484 29 C 6.277300 9.418577 12.211571 6.036986 8.005100 30 C 6.748449 10.301282 13.393930 7.206418 8.916914 31 C 8.171240 11.689617 14.646428 8.435258 10.171829 32 H 2.788484 2.392169 6.060766 3.295981 4.032946 33 H 3.236931 3.872012 7.397239 2.524652 2.072517 34 H 3.184633 2.297435 6.429583 3.339557 2.055341 35 H 4.386747 4.974611 6.910483 2.510324 5.181338 36 H 4.820736 3.960548 5.425676 3.092402 5.111952 37 H 3.909492 4.667868 7.042321 3.831149 5.900324 38 H 5.131462 4.526949 6.302912 0.971615 2.522105 39 H 6.390483 4.478952 4.486545 2.329412 3.892368 40 H 6.938869 2.573587 2.603255 5.817676 4.983120 41 H 8.298853 5.180637 2.589067 4.749569 5.408289 42 H 5.648121 2.990566 5.848285 4.863873 2.123803 43 H 2.442526 6.799802 11.062863 6.058480 6.586710 44 H 7.925293 5.990117 6.566866 4.655657 3.121571 45 H 4.421450 8.664823 12.603449 6.928684 7.922247 46 H 4.892318 7.451918 10.081818 3.977764 6.233537 47 H 6.760434 10.823873 14.448619 8.405965 9.670246 48 H 7.097884 9.900912 12.327902 6.218444 8.362662 6 7 8 9 10 6 N 0.000000 7 N 5.203853 0.000000 8 N 7.028382 2.251498 0.000000 9 N 7.589555 10.926643 13.013970 0.000000 10 C 3.206100 2.955353 4.401923 10.343970 0.000000 11 C 2.479772 4.452520 5.824828 10.010091 1.553492 12 C 3.578136 2.420345 3.594049 10.431986 1.543457 13 C 4.636094 3.281087 4.147196 11.760172 1.526419 14 C 2.980685 5.377075 6.881293 10.012006 2.539380 15 C 1.295235 4.924584 6.456223 8.845346 2.526131 16 C 5.505277 4.074049 4.245448 12.876879 2.557955 17 C 5.434118 3.598609 4.517752 12.113428 2.540567 18 C 1.375797 6.064691 7.816654 6.845032 4.389748 19 C 6.826813 4.960228 4.705502 14.159733 3.846174 20 C 6.768910 4.565709 4.953661 13.457345 3.829719 21 C 6.083213 2.197313 1.321075 12.483486 3.520753 22 C 2.309340 6.452514 7.902704 7.752306 4.739241 23 C 7.345148 5.140579 5.021282 14.397209 4.310287 24 C 2.448479 6.838375 8.750766 5.378756 5.505769 25 C 6.509447 1.320305 1.352107 12.076954 4.057654 26 C 3.734522 7.966494 9.785600 4.820134 6.773402 27 C 2.820505 6.748670 8.843746 4.820528 5.594345 28 C 4.865267 8.865815 10.773445 3.501910 7.877760 29 C 4.201956 7.785173 9.922474 3.501764 6.885916 30 C 5.056013 8.788132 10.840076 2.586259 7.930641 31 C 6.448485 9.941516 12.019063 1.159561 9.250410 32 H 3.318606 4.916931 5.905593 10.905014 2.132831 33 H 3.017812 2.715225 4.196073 9.464454 2.150591 34 H 3.977666 3.295388 3.911183 11.033777 2.194108 35 H 2.727809 5.317393 7.084550 9.207429 2.809684 36 H 4.013308 5.451972 6.765725 10.959594 2.750761 37 H 3.219188 6.383880 7.831071 10.051003 3.485415 38 H 3.790015 2.022841 4.123774 9.716409 1.926985 39 H 5.191662 3.547481 4.891085 11.394753 2.708173 40 H 7.568699 5.763570 5.187535 15.010782 4.704404 41 H 7.498572 5.172972 5.592697 13.845755 4.699414 42 H 6.386695 3.221632 2.148601 13.040701 3.915746 43 H 3.348695 7.281791 8.626845 7.722536 5.746999 44 H 7.239518 2.096557 2.144254 12.324788 4.891242 45 H 4.094892 8.304240 9.957487 5.620081 7.044930 46 H 2.438860 6.064912 8.217796 5.637021 4.838525 47 H 5.828491 9.780597 11.619426 3.483735 8.844208 48 H 4.828514 7.984636 10.187068 3.483564 7.229513 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166351 3.065123 1.390044 3.839033 4.483951 17 C 3.538372 3.649123 1.392204 3.573066 4.871378 18 C 3.659973 4.400570 5.861018 4.259169 2.213809 19 C 4.437004 4.368970 2.443186 4.850223 5.816254 20 C 4.712428 4.803989 2.431739 4.633041 6.126242 21 C 4.793227 2.523263 3.432119 5.994421 5.376802 22 C 3.901955 4.473595 6.137137 4.769682 2.429287 23 C 5.049901 5.066362 2.783885 5.155997 6.497085 24 C 4.919800 5.544072 6.993847 5.289803 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157063 26 C 6.148082 6.641844 8.275823 6.581795 4.716050 27 C 5.193604 5.855104 7.017665 5.293024 4.109042 28 C 7.334705 7.787160 9.377772 7.640246 5.960084 29 C 6.551967 7.125614 8.283586 6.557358 5.490750 30 C 7.512260 8.002944 9.385574 7.633558 6.287922 31 C 8.883960 9.332447 10.683391 8.931425 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893256 4.193753 3.015018 35 H 2.153178 4.161134 3.517279 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756099 3.736589 39 H 3.718170 3.897217 2.125150 3.560767 4.885667 40 H 5.153963 5.039862 3.415769 5.641033 6.465976 41 H 5.587577 5.716962 3.413997 5.323651 6.974723 42 H 4.944616 2.859107 3.758208 6.230440 5.516702 43 H 4.933419 5.329685 7.130495 5.814565 3.485212 44 H 6.436105 4.443655 4.779981 7.212137 7.011159 45 H 6.334659 6.773719 8.533698 6.910424 4.843388 46 H 4.539678 5.299384 6.186022 4.506450 3.701974 47 H 8.272096 8.666170 10.353230 8.623289 6.853547 48 H 7.011938 7.590060 8.540451 6.864675 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743567 0.000000 19 C 1.380344 2.780317 7.973125 0.000000 20 C 2.749425 1.388166 8.081301 2.420960 0.000000 21 C 3.410688 4.182252 6.836483 4.138221 4.804103 22 C 6.631665 7.218595 1.368574 7.985617 8.492338 23 C 2.357782 2.379796 8.595282 1.383277 1.382086 24 C 7.887904 7.715197 1.466500 9.231243 9.083494 25 C 4.525719 4.135689 7.347308 5.119576 4.766318 26 C 9.090063 9.062547 2.502876 10.450983 10.430041 27 C 8.091700 7.500165 2.474413 9.379072 8.864413 28 C 10.282295 10.051877 3.768530 11.633156 11.429290 29 C 9.407548 8.662841 3.750554 10.676366 10.014084 30 C 10.429331 9.877580 4.258804 11.740266 11.245371 31 C 11.772198 11.092198 5.685482 13.067083 12.447819 32 H 2.762473 3.830730 4.305397 3.980665 4.796941 33 H 4.117804 4.453464 3.630855 5.440120 5.704019 34 H 2.948163 4.200785 4.651004 4.234487 5.202742 35 H 4.557934 3.782482 4.044919 5.573190 4.940655 36 H 3.381483 2.936561 5.318356 4.156432 3.786633 37 H 4.560218 4.568669 4.300818 5.513713 5.517138 38 H 3.949354 2.842644 4.895412 4.994830 4.151203 39 H 3.343285 1.079623 6.517491 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402912 41 H 3.828901 2.159415 8.837436 3.391493 1.079592 42 H 3.353146 4.695428 7.065725 4.017381 5.210501 43 H 7.544006 8.250227 2.210283 8.889639 9.512389 44 H 5.393264 4.648669 8.085251 5.858488 5.160888 45 H 9.206304 9.448664 2.733148 10.574205 10.794290 46 H 7.338081 6.552529 2.660213 8.576834 7.901121 47 H 11.206748 11.074427 4.640932 12.568350 12.452167 48 H 9.750109 8.750554 4.615134 10.960506 10.063545 21 22 23 24 25 21 C 0.000000 22 C 6.794282 0.000000 23 C 4.761446 8.800991 0.000000 24 C 7.896186 2.531850 9.738083 0.000000 25 C 2.087129 7.657124 5.202357 8.122394 0.000000 26 C 8.911984 3.017932 11.033314 1.399095 9.211159 27 C 8.141049 3.764922 9.692057 1.398718 8.031473 28 C 9.995239 4.397658 12.129705 2.417546 10.091959 29 C 9.312014 4.943822 10.918226 2.418290 9.023532 30 C 10.180793 5.202235 12.082011 2.792498 10.010124 31 C 11.436034 6.605465 13.346917 4.219195 11.123398 32 H 4.767362 4.221348 4.829375 5.677516 5.908336 33 H 3.238354 3.780910 6.088335 4.661805 3.880026 34 H 2.642349 4.406179 5.187505 5.937293 4.126707 35 H 6.316049 4.846368 5.701786 4.825973 6.494116 36 H 5.972489 5.788613 4.296803 6.344103 6.424778 37 H 6.863831 4.692774 5.909633 5.329509 7.510074 38 H 3.744430 5.590366 5.040452 5.599373 3.221507 39 H 4.668118 7.182935 3.363000 7.318882 4.213448 40 H 4.589901 8.502849 2.156405 9.959579 5.817657 41 H 5.635212 9.353975 2.137014 9.740763 5.274173 42 H 1.077115 6.822253 4.895842 8.238271 3.143541 43 H 7.510242 1.076282 9.768345 2.937915 8.440956 44 H 3.128000 8.504353 5.727425 8.732415 1.077059 45 H 9.000657 2.719386 11.276746 2.156606 9.518071 46 H 7.564586 4.027201 8.791937 2.139454 7.353043 47 H 10.826308 5.055557 13.115505 3.397028 10.980754 48 H 9.685677 5.882184 11.069404 3.398071 9.184798 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446721 1.426697 32 H 6.798966 6.118206 8.060075 7.492603 8.367420 33 H 5.702799 5.015555 6.812519 6.246764 7.051525 34 H 6.926085 6.455784 8.163708 7.767782 8.539692 35 H 6.178054 4.575492 7.103526 5.757154 6.927183 36 H 7.653895 6.268770 8.694736 7.498248 8.630448 37 H 6.517040 5.458994 7.590416 6.699596 7.673550 38 H 6.893138 5.304461 7.759139 6.382802 7.540201 39 H 8.694829 6.926260 9.576354 7.996909 9.269829 40 H 11.122573 10.212853 12.353136 11.537444 12.547669 41 H 11.112823 9.388647 12.037287 10.458595 11.743559 42 H 9.189096 8.637168 10.351239 9.863225 10.662460 43 H 2.908361 4.307741 4.241351 5.305496 5.281464 44 H 9.823985 8.502036 10.603449 9.386412 10.405920 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387014 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369774 3.318824 0.000000 34 H 9.909671 2.561363 1.772647 0.000000 35 H 8.162631 3.051402 4.245836 4.686478 0.000000 36 H 9.899621 2.502526 4.719788 4.512961 1.770743 37 H 8.970879 2.478216 4.894755 4.821677 1.768294 38 H 8.713032 4.021778 2.544818 3.482209 3.454302 39 H 10.416315 4.278375 4.487959 4.651811 3.448708 40 H 13.900926 4.516139 6.118427 4.701626 6.456240 41 H 12.881518 5.765942 6.551648 6.204195 5.486991 42 H 11.963685 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154722 4.596209 5.166076 5.904501 44 H 11.431931 6.842610 4.767203 5.174684 7.102907 45 H 4.570294 6.834559 5.859087 6.894135 6.664364 46 H 4.584627 5.546041 4.577686 5.998650 3.685688 47 H 2.667699 8.937593 7.673718 8.976661 8.131016 48 H 2.667345 8.015175 6.766203 8.330215 5.952822 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061483 4.608902 2.381227 0.000000 40 H 4.977972 6.181905 5.966549 4.938703 0.000000 41 H 4.436524 6.201563 4.705966 2.493339 4.286114 42 H 6.206978 6.988947 4.556931 5.337555 4.233710 43 H 6.830317 5.665809 6.565447 8.234395 9.341068 44 H 7.102092 8.264599 3.738401 4.569275 6.585293 45 H 7.989431 6.769500 7.382006 9.192544 11.158747 46 H 5.410810 4.803338 4.449135 5.924502 9.460468 47 H 9.689991 8.521374 8.766906 10.624882 13.251703 48 H 7.718163 7.075844 6.508176 7.981070 11.877278 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392852 7.468747 0.000000 44 H 5.468493 4.156261 9.291862 0.000000 45 H 11.550437 9.158486 2.244465 10.208012 0.000000 46 H 8.378264 8.119910 4.776451 7.796240 4.282053 47 H 13.082082 11.137481 4.688965 11.499830 2.448323 48 H 10.402048 10.321926 6.323703 9.439646 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900698 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188429525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790266254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3505 2955. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000636 -0.000003119 -0.000001944 2 9 0.000000413 -0.000003353 -0.000000743 3 9 0.000000036 -0.000000006 -0.000000569 4 8 -0.000000220 0.000001385 0.000000664 5 7 -0.000000576 -0.000001745 0.000003019 6 7 0.000000115 0.000000085 -0.000001377 7 7 -0.000000891 -0.000000254 0.000003941 8 7 -0.000000875 -0.000002056 0.000005134 9 7 -0.000000485 0.000004841 0.000000430 10 6 -0.000000072 -0.000000302 0.000000084 11 6 0.000000516 -0.000000740 -0.000001883 12 6 -0.000000063 -0.000001867 0.000001353 13 6 0.000000036 -0.000000222 -0.000000107 14 6 0.000000587 0.000001095 -0.000003013 15 6 0.000000553 -0.000001082 -0.000001884 16 6 0.000000399 -0.000001659 -0.000000726 17 6 -0.000000171 0.000001381 0.000000155 18 6 0.000000375 -0.000000520 -0.000001406 19 6 0.000000102 -0.000001727 -0.000000754 20 6 0.000000011 0.000001524 0.000000014 21 6 -0.000000629 -0.000002880 0.000003522 22 6 0.000000520 -0.000002627 -0.000001659 23 6 0.000000176 -0.000000068 -0.000000294 24 6 0.000000179 0.000000513 -0.000000961 25 6 -0.000001138 -0.000000564 0.000005174 26 6 0.000000233 -0.000000210 -0.000001039 27 6 -0.000000120 0.000002317 -0.000000461 28 6 0.000000055 0.000000880 -0.000000616 29 6 -0.000000245 0.000003492 -0.000000346 30 6 -0.000000175 0.000002726 -0.000000101 31 6 0.000000038 0.000003936 -0.000000095 32 1 0.000000622 -0.000001801 -0.000002379 33 1 -0.000000260 -0.000001622 0.000001640 34 1 0.000000049 -0.000003136 0.000000804 35 1 0.000000409 0.000002191 -0.000002593 36 1 0.000000609 0.000001324 -0.000003193 37 1 0.000000924 0.000000720 -0.000004435 38 1 -0.000000483 0.000001456 0.000001863 39 1 -0.000000306 0.000002584 0.000000483 40 1 0.000000423 -0.000002927 -0.000000986 41 1 -0.000000237 0.000002749 0.000000251 42 1 -0.000000403 -0.000004249 0.000003068 43 1 0.000000628 -0.000003439 -0.000001649 44 1 -0.000001392 0.000000441 0.000006222 45 1 0.000000391 -0.000001618 -0.000001369 46 1 -0.000000087 0.000002891 -0.000000562 47 1 0.000000135 0.000000354 -0.000000729 48 1 -0.000000341 0.000004909 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000047 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.14D-11 DEPred=-4.04D-11 R=-7.77D-01 Trust test=-7.77D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-3.95586695D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59503 0.40497 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 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D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13958 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 -0.00000 0.00000 0.00743 D103 0.00231 -0.00000 0.00000 -0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 -0.00000 0.00000 -3.13387 D105 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13455 D112 -0.00413 -0.00000 -0.00000 0.00000 -0.00000 -0.00413 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 -0.00000 0.00000 -0.00000 3.13893 D120 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.695904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564551 2.599836 2 9 0 -3.557520 -0.954971 1.730056 3 9 0 -6.923281 -0.957159 -1.512506 4 8 0 -0.782784 0.322844 -1.210377 5 7 0 -2.190312 1.985949 0.815415 6 7 0 1.565143 -1.041407 0.233787 7 7 0 -1.982458 2.729216 -0.292465 8 7 0 -3.806091 3.454692 0.810843 9 7 0 8.666809 0.761338 -1.745551 10 6 0 -1.503949 -0.181638 -0.113383 11 6 0 -0.863043 -1.543065 0.272750 12 6 0 -1.380801 0.813992 1.059569 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774472 -2.470788 -0.935643 15 6 0 0.493390 -1.361059 0.887088 16 6 0 -3.929600 -0.772995 0.443070 17 6 0 -3.407212 -0.213504 -1.795957 18 6 0 2.658291 -0.932639 1.062047 19 6 0 -5.260553 -0.968903 0.133981 20 6 0 -4.733966 -0.399594 -2.159410 21 6 0 -3.286108 2.421689 1.449405 22 6 0 2.398953 -1.179840 2.382892 23 6 0 -5.637169 -0.774497 -1.182765 24 6 0 3.955673 -0.572923 0.480646 25 6 0 -2.976478 3.597024 -0.247304 26 6 0 5.120959 -0.529012 1.253722 27 6 0 4.036783 -0.265081 -0.881362 28 6 0 6.332987 -0.185519 0.687576 29 6 0 5.244118 0.079034 -1.459195 30 6 0 6.400928 0.120999 -0.675744 31 6 0 7.650917 0.474430 -1.265729 32 1 0 -1.516424 -1.984728 1.025775 33 1 0 -0.338448 1.115716 1.144997 34 1 0 -1.705064 0.377080 1.998844 35 1 0 -0.101381 -2.047750 -1.676952 36 1 0 -1.756110 -2.607116 -1.386241 37 1 0 -0.393850 -3.444478 -0.632693 38 1 0 -1.026629 1.259005 -1.300811 39 1 0 -2.679438 0.074244 -2.539686 40 1 0 -5.971771 -1.258462 0.891820 41 1 0 -5.066955 -0.258608 -3.176642 42 1 0 -3.653570 1.968073 2.354602 43 1 0 3.073658 -1.158543 3.221165 44 1 0 -3.098463 4.356342 -1.001369 45 1 0 5.086117 -0.769461 2.306685 46 1 0 3.136958 -0.299130 -1.476904 47 1 0 7.227877 -0.155261 1.291838 48 1 0 5.297895 0.315949 -2.511883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433266 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941240 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075638 4.858664 7 N 5.852331 4.488278 6.284074 2.841198 1.350203 8 N 7.008609 4.511304 5.880413 4.799395 2.183568 9 N 9.328523 12.824188 15.686250 9.474887 11.222089 10 C 3.786703 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543426 2.883901 6.361731 2.398230 1.445131 13 C 4.970080 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977166 4.290671 16 C 5.210121 1.351995 3.580547 3.719840 3.282612 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251643 9.921463 4.310585 5.664621 19 C 6.520853 2.334088 2.340026 4.850395 4.315308 20 C 7.351497 4.101269 2.349992 4.127278 4.583729 21 C 5.785897 3.399157 5.780879 4.212627 1.338873 22 C 1.710329 5.996360 10.105827 5.029224 5.791421 23 C 7.462251 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625946 11.066703 5.110277 6.665810 25 C 6.972060 4.996821 6.157806 4.057100 2.083985 26 C 4.692450 8.701973 12.365235 6.453807 7.744147 27 C 4.963109 8.060329 11.000015 4.866429 6.835416 28 C 6.063482 9.975017 13.459734 7.382063 8.796490 29 C 6.277299 9.418563 12.211557 6.036961 8.005056 30 C 6.748449 10.301276 13.393922 7.206406 8.916894 31 C 8.171240 11.689610 14.646419 8.435244 10.171806 32 H 2.788484 2.392172 6.060765 3.295981 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072518 34 H 3.184641 2.297434 6.429585 3.339557 2.055341 35 H 4.386745 4.974612 6.910481 2.510323 5.181337 36 H 4.820733 3.960551 5.425676 3.092404 5.111953 37 H 3.909485 4.667873 7.042321 3.831149 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329413 3.892373 40 H 6.938873 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648129 2.990564 5.848292 4.863874 2.123803 43 H 2.442526 6.799807 11.062865 6.058483 6.586717 44 H 7.925302 5.990114 6.566871 4.655659 3.121571 45 H 4.421451 8.664836 12.603456 6.928698 7.922284 46 H 4.892316 7.451897 10.081799 3.977721 6.233468 47 H 6.760435 10.823880 14.448622 8.405971 9.670266 48 H 7.097882 9.900892 12.327882 6.218409 8.362598 6 7 8 9 10 6 N 0.000000 7 N 5.203846 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926614 13.013937 0.000000 10 C 3.206096 2.955353 4.401926 10.343959 0.000000 11 C 2.479772 4.452520 5.824830 10.010090 1.553492 12 C 3.578129 2.420345 3.594050 10.431967 1.543457 13 C 4.636090 3.281087 4.147202 11.760161 1.526418 14 C 2.980687 5.377076 6.881296 10.012011 2.539380 15 C 1.295235 4.924584 6.456223 8.845345 2.526131 16 C 5.505275 4.074046 4.245450 12.876870 2.557954 17 C 5.434114 3.598612 4.517762 12.113415 2.540567 18 C 1.375797 6.064688 7.816650 6.845032 4.389746 19 C 6.826811 4.960226 4.705507 14.159724 3.846174 20 C 6.768906 4.565712 4.953672 13.457333 3.829719 21 C 6.083206 2.197313 1.321075 12.483458 3.520755 22 C 2.309340 6.452520 7.902708 7.752305 4.739244 23 C 7.345146 5.140579 5.021291 14.397198 4.310287 24 C 2.448479 6.838364 8.750754 5.378756 5.505764 25 C 6.509440 1.320305 1.352107 12.076920 4.057655 26 C 3.734520 7.966510 9.785615 4.820135 6.773407 27 C 2.820505 6.748621 8.843696 4.820528 5.594324 28 C 4.865266 8.865822 10.773451 3.501910 7.877761 29 C 4.201956 7.785122 9.922420 3.501764 6.885896 30 C 5.056012 8.788109 10.840051 2.586259 7.930632 31 C 6.448485 9.941490 12.019033 1.159561 9.250399 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017804 2.715225 4.196071 9.464433 2.150590 34 H 3.977660 3.295389 3.911184 11.033761 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013310 5.451973 6.765731 10.959599 2.750762 37 H 3.219191 6.383880 7.831074 10.051014 3.485416 38 H 3.790009 2.022842 4.123777 9.716389 1.926985 39 H 5.191657 3.547486 4.891096 11.394739 2.708173 40 H 7.568698 5.763567 5.187537 15.010774 4.704404 41 H 7.498568 5.172976 5.592710 13.845742 4.699414 42 H 6.386688 3.221632 2.148601 13.040675 3.915748 43 H 3.348696 7.281798 8.626850 7.722535 5.747002 44 H 7.239511 2.096557 2.144254 12.324751 4.891243 45 H 4.094889 8.304281 9.957529 5.620081 7.044943 46 H 2.438861 6.064833 8.217719 5.637022 4.838492 47 H 5.828489 9.780619 11.619449 3.483735 8.844214 48 H 4.828515 7.984561 10.186991 3.483564 7.229486 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392205 3.573064 4.871377 18 C 3.659973 4.400567 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431739 4.633038 6.126240 21 C 4.793228 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473599 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544064 6.993842 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641855 8.275826 6.581787 4.716049 27 C 5.193604 5.855069 7.017648 5.293040 4.109042 28 C 7.334703 7.787165 9.377772 7.640240 5.960084 29 C 6.551966 7.125580 8.283568 6.557372 5.490750 30 C 7.512259 8.002929 9.385565 7.633563 6.287921 31 C 8.883958 9.332430 10.683381 8.931430 7.696352 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756099 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885665 40 H 5.153963 5.039861 3.415769 5.641034 6.465976 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933419 5.329690 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334656 6.773748 8.533708 6.910406 4.843386 46 H 4.539678 5.299329 6.185996 4.506478 3.701973 47 H 8.272094 8.666184 10.353234 8.623278 6.853546 48 H 7.011938 7.590013 8.540427 6.864697 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410689 4.182259 6.836479 4.138223 4.804110 22 C 6.631667 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715191 1.466500 9.231240 9.083488 25 C 4.525718 4.135696 7.347304 5.119577 4.766326 26 C 9.090066 9.062548 2.502876 10.450986 10.430041 27 C 8.091685 7.500147 2.474412 9.379059 8.864398 28 C 10.282296 10.051875 3.768529 11.633157 11.429288 29 C 9.407533 8.662822 3.750553 10.676352 10.014067 30 C 10.429324 9.877569 4.258804 11.740259 11.245361 31 C 11.772189 11.092186 5.685482 13.067075 12.447807 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782477 4.044920 5.573190 4.940650 36 H 3.381485 2.936559 5.318356 4.156433 3.786631 37 H 4.560221 4.568667 4.300818 5.513715 5.517136 38 H 3.949353 2.842644 4.895410 4.994829 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353148 4.695435 7.065721 4.017385 5.210508 43 H 7.544010 8.250229 2.210283 8.889642 9.512391 44 H 5.393264 4.648677 8.085247 5.858489 5.160897 45 H 9.206315 9.448671 2.733147 10.574214 10.794297 46 H 7.338058 6.552502 2.660213 8.576814 7.901098 47 H 11.206753 11.074430 4.640932 12.568355 12.452169 48 H 9.750088 8.750528 4.615134 10.960486 10.063522 21 22 23 24 25 21 C 0.000000 22 C 6.794286 0.000000 23 C 4.761452 8.800993 0.000000 24 C 7.896175 2.531850 9.738079 0.000000 25 C 2.087129 7.657129 5.202362 8.122382 0.000000 26 C 8.911997 3.017933 11.033316 1.399095 9.211175 27 C 8.141004 3.764921 9.692044 1.398718 8.031421 28 C 9.995244 4.397658 12.129704 2.417546 10.091966 29 C 9.311968 4.943821 10.918212 2.418290 9.023477 30 C 10.180771 5.202235 12.082002 2.792498 10.010098 31 C 11.436008 6.605465 13.346907 4.219195 11.123367 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780916 6.088336 4.661795 3.880025 34 H 2.642350 4.406182 5.187506 5.937286 4.126708 35 H 6.316050 4.846367 5.701784 4.825975 6.494116 36 H 5.972492 5.788611 4.296803 6.344105 6.424782 37 H 6.863833 4.692769 5.909634 5.329512 7.510076 38 H 3.744431 5.590370 5.040451 5.599364 3.221509 39 H 4.668126 7.182935 3.363000 7.318875 4.213458 40 H 4.589902 8.502851 2.156405 9.959576 5.817656 41 H 5.635221 9.353975 2.137014 9.740757 5.274183 42 H 1.077115 6.822257 4.895848 8.238261 3.143541 43 H 7.510247 1.076282 9.768347 2.937915 8.440962 44 H 3.128000 8.504358 5.727430 8.732402 1.077059 45 H 9.000696 2.719389 11.276753 2.156606 9.518114 46 H 7.564517 4.027199 8.791917 2.139454 7.352961 47 H 10.826328 5.055559 13.115508 3.397028 10.980778 48 H 9.685610 5.882183 11.069383 3.398071 9.184716 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702813 5.015514 6.812525 6.246725 7.051507 34 H 6.926095 6.455754 8.163712 7.767753 8.539678 35 H 6.178046 4.575509 7.103520 5.757169 6.927187 36 H 7.653887 6.268783 8.694731 7.498261 8.630451 37 H 6.517025 5.459021 7.590406 6.699621 7.673558 38 H 6.893147 5.304425 7.759142 6.382765 7.540184 39 H 8.694829 6.926241 9.576352 7.996889 9.269818 40 H 11.122577 10.212842 12.353137 11.537431 12.547663 41 H 11.112823 9.388631 12.037284 10.458578 11.743548 42 H 9.189109 8.637128 10.351244 9.863182 10.662439 43 H 2.908364 4.307739 4.241353 5.305494 5.281464 44 H 9.824002 8.501982 10.603456 9.386353 10.405892 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369755 3.318824 0.000000 34 H 9.909656 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478217 4.894754 4.821677 1.768294 38 H 8.713013 4.021778 2.544818 3.482209 3.454301 39 H 10.416302 4.278373 4.487960 4.651813 3.448702 40 H 13.900919 4.516140 6.118426 4.701626 6.456240 41 H 12.881506 5.765940 6.551649 6.204197 5.486986 42 H 11.963661 4.685916 3.630385 2.540571 6.708078 43 H 6.614387 5.154723 4.596216 5.166080 5.904500 44 H 11.431898 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834556 5.859123 6.894161 6.664348 46 H 4.584628 5.546044 4.577620 5.998605 3.685720 47 H 2.667699 8.937591 7.673736 8.976674 8.131006 48 H 2.667345 8.015177 6.766148 8.330175 5.952845 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337562 4.233711 43 H 6.830315 5.665803 6.565452 8.234396 9.341071 44 H 7.102097 8.264602 3.738403 4.569285 6.585293 45 H 7.989415 6.769468 7.382030 9.192551 11.158757 46 H 5.410835 4.803385 4.449073 5.924473 9.460450 47 H 9.689980 8.521355 8.766918 10.624884 13.251708 48 H 7.718183 7.075883 6.508122 7.981042 11.877260 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392853 7.468752 0.000000 44 H 5.468504 4.156261 9.291869 0.000000 45 H 11.550442 9.158522 2.244472 10.208057 0.000000 46 H 8.378242 8.119847 4.776448 7.796155 4.282053 47 H 13.082083 11.137500 4.688968 11.499855 2.448324 48 H 10.402025 10.321866 6.323701 9.439558 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620354 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4191468360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3793305126 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2570. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3317 2914. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000592 -0.000003271 -0.000002080 2 9 0.000000389 -0.000003349 -0.000000807 3 9 -0.000000003 -0.000000016 -0.000000550 4 8 -0.000000255 0.000001400 0.000000674 5 7 -0.000000491 -0.000001692 0.000002910 6 7 0.000000050 0.000000082 -0.000001307 7 7 -0.000000878 -0.000000269 0.000003980 8 7 -0.000001047 -0.000002214 0.000005069 9 7 -0.000000399 0.000004828 0.000000379 10 6 -0.000000103 -0.000000342 0.000000052 11 6 0.000000505 -0.000000602 -0.000001787 12 6 -0.000000131 -0.000001853 0.000001336 13 6 -0.000000059 -0.000000211 -0.000000273 14 6 0.000000601 0.000001050 -0.000003087 15 6 0.000000549 -0.000001014 -0.000001832 16 6 0.000000462 -0.000001663 -0.000000687 17 6 -0.000000045 0.000001372 0.000000365 18 6 0.000000317 -0.000000657 -0.000001504 19 6 0.000000235 -0.000001744 -0.000000576 20 6 0.000000010 0.000001530 -0.000000015 21 6 -0.000000574 -0.000002842 0.000003629 22 6 0.000000545 -0.000002478 -0.000001522 23 6 0.000000120 -0.000000045 -0.000000469 24 6 0.000000285 0.000000497 -0.000000857 25 6 -0.000001016 -0.000000534 0.000005249 26 6 0.000000389 -0.000000147 -0.000001058 27 6 -0.000000095 0.000002333 -0.000000659 28 6 0.000000009 0.000000937 -0.000000799 29 6 0.000000006 0.000003477 -0.000000218 30 6 -0.000000045 0.000002744 -0.000000175 31 6 -0.000000433 0.000003862 0.000000131 32 1 0.000000662 -0.000001808 -0.000002405 33 1 -0.000000284 -0.000001622 0.000001655 34 1 0.000000053 -0.000003135 0.000000763 35 1 0.000000396 0.000002176 -0.000002574 36 1 0.000000627 0.000001329 -0.000003183 37 1 0.000000913 0.000000720 -0.000004433 38 1 -0.000000492 0.000001425 0.000001880 39 1 -0.000000327 0.000002590 0.000000488 40 1 0.000000383 -0.000002939 -0.000000994 41 1 -0.000000257 0.000002756 0.000000236 42 1 -0.000000398 -0.000004213 0.000003095 43 1 0.000000639 -0.000003406 -0.000001639 44 1 -0.000001390 0.000000453 0.000006191 45 1 0.000000376 -0.000001594 -0.000001358 46 1 -0.000000113 0.000002858 -0.000000563 47 1 0.000000084 0.000000374 -0.000000737 48 1 -0.000000365 0.000004867 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000040 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= -8.64D-12 DEPred=-1.70D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.44326672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86453 A3 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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0.00000 0.00000 3.13893 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.661270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564546 2.599831 2 9 0 -3.557521 -0.954985 1.730051 3 9 0 -6.923280 -0.957158 -1.512512 4 8 0 -0.782785 0.322855 -1.210373 5 7 0 -2.190318 1.985947 0.815427 6 7 0 1.565145 -1.041406 0.233783 7 7 0 -1.982465 2.729219 -0.292449 8 7 0 -3.806102 3.454685 0.810859 9 7 0 8.666819 0.761316 -1.745553 10 6 0 -1.503950 -0.181635 -0.113381 11 6 0 -0.863042 -1.543062 0.272744 12 6 0 -1.380806 0.813990 1.059575 13 6 0 -2.968591 -0.394114 -0.487056 14 6 0 -0.774470 -2.470779 -0.935653 15 6 0 0.493391 -1.361057 0.887083 16 6 0 -3.929601 -0.773001 0.443067 17 6 0 -3.407212 -0.213493 -1.795956 18 6 0 2.658292 -0.932637 1.062043 19 6 0 -5.260553 -0.968910 0.133976 20 6 0 -4.733966 -0.399582 -2.159411 21 6 0 -3.286116 2.421681 1.449417 22 6 0 2.398952 -1.179835 2.382888 23 6 0 -5.637169 -0.774495 -1.182770 24 6 0 3.955675 -0.572923 0.480643 25 6 0 -2.976486 3.597025 -0.247286 26 6 0 5.120953 -0.528972 1.253729 27 6 0 4.036796 -0.265125 -0.881375 28 6 0 6.332983 -0.185484 0.687583 29 6 0 5.244133 0.078984 -1.459208 30 6 0 6.400935 0.120989 -0.675747 31 6 0 7.650925 0.474413 -1.265731 32 1 0 -1.516421 -1.984729 1.025768 33 1 0 -0.338453 1.115716 1.145006 34 1 0 -1.705068 0.377073 1.998848 35 1 0 -0.101380 -2.047737 -1.676961 36 1 0 -1.756108 -2.607106 -1.386250 37 1 0 -0.393846 -3.444470 -0.632708 38 1 0 -1.026632 1.259016 -1.300801 39 1 0 -2.679440 0.074262 -2.539683 40 1 0 -5.971770 -1.258475 0.891812 41 1 0 -5.066955 -0.258590 -3.176642 42 1 0 -3.653579 1.968060 2.354611 43 1 0 3.073657 -1.158539 3.221162 44 1 0 -3.098472 4.356347 -1.001347 45 1 0 5.086104 -0.769382 2.306700 46 1 0 3.136977 -0.299204 -1.476925 47 1 0 7.227867 -0.155195 1.291853 48 1 0 5.297917 0.315864 -2.511903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433263 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518745 4.240062 6.279761 0.000000 5 N 4.941233 3.369697 6.040041 2.975044 0.000000 6 N 2.557699 5.337414 8.666602 3.075641 4.858670 7 N 5.852323 4.488281 6.284074 2.841197 1.350203 8 N 7.008602 4.511307 5.880409 4.799394 2.183568 9 N 9.328523 12.824195 15.686256 9.474897 11.222110 10 C 3.786699 2.865914 5.650499 1.406406 2.456053 11 C 2.829638 3.119261 6.344833 2.384894 3.809208 12 C 3.543419 2.883903 6.361731 2.398230 1.445130 13 C 4.970077 2.361562 4.124093 2.411427 2.822563 14 C 3.954069 4.141133 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977164 4.290672 16 C 5.210119 1.351995 3.580547 3.719840 3.282613 17 C 6.196993 3.606262 3.605012 2.741933 3.624595 18 C 2.533484 6.251644 9.921464 4.310585 5.664624 19 C 6.520852 2.334088 2.340026 4.850395 4.315309 20 C 7.351496 4.101269 2.349992 4.127278 4.583727 21 C 5.785891 3.399160 5.780877 4.212626 1.338873 22 C 1.710329 5.996359 10.105827 5.029220 5.791417 23 C 7.462250 3.583579 1.340215 4.976945 4.847021 24 C 3.971426 7.625949 11.066706 5.110280 6.665818 25 C 6.972052 4.996825 6.157805 4.057099 2.083985 26 C 4.692450 8.701970 12.365233 6.453800 7.744134 27 C 4.963110 8.060341 11.000023 4.866449 6.835453 28 C 6.063482 9.975016 13.459733 7.382060 8.796483 29 C 6.277300 9.418576 12.211567 6.036980 8.005094 30 C 6.748449 10.301282 13.393927 7.206414 8.916910 31 C 8.171240 11.689617 14.646424 8.435253 10.171824 32 H 2.788484 2.392170 6.060767 3.295981 4.032946 33 H 3.236933 3.872012 7.397240 2.524652 2.072517 34 H 3.184636 2.297435 6.429584 3.339557 2.055341 35 H 4.386747 4.974610 6.910479 2.510323 5.181337 36 H 4.820735 3.960547 5.425675 3.092404 5.111953 37 H 3.909490 4.667869 7.042321 3.831149 5.900324 38 H 5.131462 4.526948 6.302913 0.971615 2.522105 39 H 6.390483 4.478951 4.486545 2.329412 3.892369 40 H 6.938872 2.573587 2.603255 5.817675 4.983120 41 H 8.298853 5.180636 2.589067 4.749569 5.408290 42 H 5.648124 2.990567 5.848288 4.863873 2.123803 43 H 2.442526 6.799806 11.062865 6.058479 6.586713 44 H 7.925294 5.990117 6.566870 4.655658 3.121571 45 H 4.421450 8.664827 12.603450 6.928682 7.922250 46 H 4.892318 7.451916 10.081813 3.977756 6.233528 47 H 6.760434 10.823875 14.448618 8.405963 9.670247 48 H 7.097884 9.900909 12.327896 6.218438 8.362653 6 7 8 9 10 6 N 0.000000 7 N 5.203851 0.000000 8 N 7.028381 2.251498 0.000000 9 N 7.589555 10.926636 13.013962 0.000000 10 C 3.206099 2.955353 4.401925 10.343968 0.000000 11 C 2.479772 4.452520 5.824829 10.010091 1.553492 12 C 3.578135 2.420345 3.594050 10.431983 1.543457 13 C 4.636092 3.281087 4.147200 11.760169 1.526418 14 C 2.980685 5.377076 6.881295 10.012008 2.539380 15 C 1.295235 4.924583 6.456224 8.845346 2.526131 16 C 5.505276 4.074048 4.245451 12.876877 2.557954 17 C 5.434115 3.598610 4.517757 12.113423 2.540567 18 C 1.375797 6.064689 7.816653 6.845032 4.389747 19 C 6.826812 4.960228 4.705506 14.159731 3.846174 20 C 6.768907 4.565710 4.953667 13.457340 3.829718 21 C 6.083212 2.197313 1.321075 12.483481 3.520754 22 C 2.309340 6.452515 7.902705 7.752305 4.739242 23 C 7.345147 5.140579 5.021288 14.397205 4.310287 24 C 2.448480 6.838371 8.750763 5.378756 5.505768 25 C 6.509445 1.320305 1.352107 12.076945 4.057655 26 C 3.734522 7.966494 9.785600 4.820134 6.773402 27 C 2.820505 6.748662 8.843738 4.820528 5.594341 28 C 4.865267 8.865812 10.773443 3.501909 7.877759 29 C 4.201957 7.785164 9.922465 3.501764 6.885913 30 C 5.056013 8.788126 10.840070 2.586259 7.930639 31 C 6.448486 9.941510 12.019056 1.159561 9.250408 32 H 3.318606 4.916931 5.905595 10.905015 2.132831 33 H 3.017811 2.715225 4.196072 9.464452 2.150591 34 H 3.977666 3.295388 3.911184 11.033776 2.194109 35 H 2.727810 5.317392 7.084550 9.207432 2.809683 36 H 4.013308 5.451973 6.765729 10.959597 2.750762 37 H 3.219187 6.383880 7.831073 10.051005 3.485415 38 H 3.790012 2.022842 4.123776 9.716403 1.926986 39 H 5.191658 3.547482 4.891090 11.394747 2.708173 40 H 7.568699 5.763570 5.187538 15.010780 4.704404 41 H 7.498569 5.172973 5.592703 13.845749 4.699414 42 H 6.386695 3.221632 2.148601 13.040696 3.915747 43 H 3.348696 7.281792 8.626846 7.722535 5.747000 44 H 7.239516 2.096557 2.144254 12.324777 4.891243 45 H 4.094892 8.304243 9.957490 5.620080 7.044931 46 H 2.438861 6.064900 8.217785 5.637021 4.838521 47 H 5.828491 9.780596 11.619425 3.483735 8.844207 48 H 4.828515 7.984624 10.187056 3.483564 7.229509 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839032 4.483951 17 C 3.538372 3.649124 1.392204 3.573065 4.871377 18 C 3.659973 4.400570 5.861017 4.259169 2.213809 19 C 4.437004 4.368970 2.443186 4.850222 5.816255 20 C 4.712428 4.803989 2.431738 4.633039 6.126241 21 C 4.793228 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473596 6.137137 4.769681 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919800 5.544071 6.993845 5.289804 3.574039 25 C 5.581897 3.464011 3.998343 6.491608 6.157063 26 C 6.148082 6.641845 8.275823 6.581795 4.716050 27 C 5.193605 5.855099 7.017662 5.293027 4.109042 28 C 7.334705 7.787160 9.377771 7.640246 5.960084 29 C 6.551967 7.125610 8.283582 6.557361 5.490751 30 C 7.512261 8.002942 9.385571 7.633560 6.287922 31 C 8.883960 9.332444 10.683388 8.931427 7.696353 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715761 1.085484 2.893257 4.193753 3.015019 35 H 2.153178 4.161134 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676981 3.756100 3.736588 39 H 3.718169 3.897218 2.125150 3.560766 4.885665 40 H 5.153963 5.039862 3.415769 5.641031 6.465977 41 H 5.587577 5.716962 3.413996 5.323649 6.974722 42 H 4.944617 2.859107 3.758210 6.230441 5.516704 43 H 4.933419 5.329687 7.130497 5.814565 3.485213 44 H 6.436107 4.443655 4.779984 7.212138 7.011159 45 H 6.334658 6.773722 8.533698 6.910422 4.843387 46 H 4.539678 5.299377 6.186017 4.506454 3.701974 47 H 8.272096 8.666171 10.353229 8.623288 6.853547 48 H 7.011939 7.590054 8.540446 6.864679 6.119529 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743565 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081299 2.420960 0.000000 21 C 3.410690 4.182255 6.836482 4.138223 4.804106 22 C 6.631667 7.218594 1.368574 7.985619 8.492338 23 C 2.357782 2.379796 8.595281 1.383277 1.382086 24 C 7.887903 7.715193 1.466501 9.231243 9.083491 25 C 4.525720 4.135693 7.347306 5.119578 4.766322 26 C 9.090063 9.062544 2.502876 10.450984 10.430038 27 C 8.091697 7.500159 2.474413 9.379070 8.864408 28 C 10.282295 10.051874 3.768530 11.633156 11.429286 29 C 9.407545 8.662835 3.750554 10.676363 10.014079 30 C 10.429330 9.877575 4.258804 11.740265 11.245367 31 C 11.772196 11.092193 5.685482 13.067081 12.447814 32 H 2.762474 3.830731 4.305397 3.980667 4.796942 33 H 4.117804 4.453463 3.630855 5.440121 5.704019 34 H 2.948163 4.200785 4.651005 4.234488 5.202742 35 H 4.557931 3.782477 4.044920 5.573187 4.940650 36 H 3.381481 2.936561 5.318356 4.156430 3.786632 37 H 4.560219 4.568668 4.300817 5.513713 5.517137 38 H 3.949354 2.842644 4.895409 4.994830 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353148 4.695431 7.065726 4.017384 5.210504 43 H 7.544009 8.250227 2.210284 8.889642 9.512390 44 H 5.393265 4.648673 8.085248 5.858490 5.160893 45 H 9.206306 9.448662 2.733148 10.574207 10.794289 46 H 7.338077 6.552522 2.660214 8.576830 7.901115 47 H 11.206748 11.074424 4.640931 12.568350 12.452164 48 H 9.750105 8.750547 4.615134 10.960502 10.063538 21 22 23 24 25 21 C 0.000000 22 C 6.794284 0.000000 23 C 4.761449 8.800992 0.000000 24 C 7.896184 2.531850 9.738082 0.000000 25 C 2.087128 7.657124 5.202360 8.122390 0.000000 26 C 8.911984 3.017932 11.033313 1.399095 9.211157 27 C 8.141042 3.764922 9.692053 1.398718 8.031464 28 C 9.995238 4.397657 12.129703 2.417546 10.091956 29 C 9.312007 4.943822 10.918222 2.418290 9.023522 30 C 10.180789 5.202235 12.082007 2.792498 10.010116 31 C 11.436029 6.605465 13.346913 4.219195 11.123390 32 H 4.767364 4.221348 4.829376 5.677517 5.908337 33 H 3.238353 3.780912 6.088335 4.661804 3.880025 34 H 2.642350 4.406181 5.187506 5.937293 4.126707 35 H 6.316049 4.846369 5.701783 4.825974 6.494116 36 H 5.972490 5.788612 4.296802 6.344104 6.424781 37 H 6.863832 4.692772 5.909633 5.329509 7.510075 38 H 3.744431 5.590365 5.040452 5.599368 3.221508 39 H 4.668121 7.182933 3.363000 7.318877 4.213452 40 H 4.589903 8.502851 2.156405 9.959579 5.817658 41 H 5.635216 9.353974 2.137014 9.740759 5.274178 42 H 1.077115 6.822256 4.895845 8.238271 3.143541 43 H 7.510244 1.076282 9.768346 2.937915 8.440957 44 H 3.128000 8.504353 5.727429 8.732410 1.077059 45 H 9.000661 2.719386 11.276746 2.156606 9.518073 46 H 7.564577 4.027201 8.791932 2.139454 7.353030 47 H 10.826308 5.055557 13.115504 3.397028 10.980752 48 H 9.685667 5.882184 11.069399 3.398071 9.184784 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381130 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798966 6.118207 8.060074 7.492603 8.367420 33 H 5.702801 5.015551 6.812519 6.246760 7.051522 34 H 6.926087 6.455781 8.163709 7.767779 8.539690 35 H 6.178054 4.575496 7.103527 5.757158 6.927186 36 H 7.653894 6.268773 8.694736 7.498251 8.630449 37 H 6.517038 5.458998 7.590414 6.699600 7.673551 38 H 6.893136 5.304454 7.759136 6.382794 7.540195 39 H 8.694825 6.926254 9.576350 7.996902 9.269824 40 H 11.122575 10.212851 12.353136 11.537442 12.547668 41 H 11.112820 9.388641 12.037283 10.458588 11.743553 42 H 9.189098 8.637163 10.351239 9.863219 10.662457 43 H 2.908362 4.307741 4.241351 5.305496 5.281464 44 H 9.823983 8.502026 10.603445 9.386400 10.405911 45 H 1.080629 3.393986 2.125366 3.863516 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862374 1.080220 3.399761 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369772 3.318823 0.000000 34 H 9.909669 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245837 4.686478 0.000000 36 H 9.899624 2.502526 4.719789 4.512961 1.770743 37 H 8.970881 2.478216 4.894755 4.821677 1.768294 38 H 8.713026 4.021778 2.544818 3.482209 3.454301 39 H 10.416309 4.278376 4.487959 4.651812 3.448704 40 H 13.900925 4.516140 6.118427 4.701626 6.456237 41 H 12.881512 5.765943 6.551648 6.204195 5.486986 42 H 11.963681 4.685916 3.630385 2.540571 6.708077 43 H 6.614387 5.154722 4.596211 5.166079 5.904501 44 H 11.431922 6.842611 4.767203 5.174685 7.102908 45 H 4.570294 6.834559 5.859091 6.894139 6.664363 46 H 4.584628 5.546042 4.577678 5.998646 3.685694 47 H 2.667699 8.937593 7.673720 8.976663 8.131017 48 H 2.667345 8.015176 6.766196 8.330211 5.952827 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061484 4.608900 2.381227 0.000000 40 H 4.977970 6.181906 5.966549 4.938703 0.000000 41 H 4.436523 6.201562 4.705966 2.493339 4.286115 42 H 6.206979 6.988948 4.556932 5.337558 4.233712 43 H 6.830316 5.665807 6.565446 8.234394 9.341071 44 H 7.102096 8.264601 3.738402 4.569280 6.585295 45 H 7.989429 6.769495 7.382005 9.192542 11.158750 46 H 5.410814 4.803344 4.449125 5.924494 9.460465 47 H 9.689990 8.521371 8.766903 10.624878 13.251704 48 H 7.718168 7.075850 6.508166 7.981063 11.877275 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392851 7.468751 0.000000 44 H 5.468499 4.156261 9.291863 0.000000 45 H 11.550435 9.158490 2.244466 10.208014 0.000000 46 H 8.378257 8.119902 4.776451 7.796227 4.282053 47 H 13.082078 11.137483 4.688964 11.499828 2.448323 48 H 10.402040 10.321918 6.323703 9.439631 4.943840 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473691 4.291289 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900695 0.0620353 0.0603220 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4188735595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3790572359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2702 46. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000716 -0.000003183 -0.000001920 2 9 0.000000428 -0.000003346 -0.000000773 3 9 0.000000228 0.000000019 -0.000000511 4 8 -0.000000190 0.000001365 0.000000582 5 7 -0.000000540 -0.000001768 0.000002988 6 7 0.000000572 0.000000215 -0.000001497 7 7 -0.000000871 -0.000000147 0.000003948 8 7 -0.000000828 -0.000002077 0.000005045 9 7 -0.000000395 0.000004854 0.000000371 10 6 0.000000105 -0.000000204 0.000000024 11 6 0.000000414 -0.000000694 -0.000001946 12 6 -0.000000191 -0.000001778 0.000001349 13 6 0.000000190 -0.000000218 0.000000033 14 6 0.000000593 0.000001017 -0.000003068 15 6 0.000000349 -0.000001124 -0.000001621 16 6 0.000000001 -0.000001793 -0.000000484 17 6 -0.000000246 0.000001418 -0.000000100 18 6 0.000000381 -0.000000626 -0.000001188 19 6 0.000000218 -0.000001682 -0.000000842 20 6 -0.000000212 0.000001467 0.000000066 21 6 -0.000000645 -0.000002952 0.000003648 22 6 0.000000516 -0.000002515 -0.000001824 23 6 0.000000126 -0.000000079 -0.000000282 24 6 0.000000043 0.000000512 -0.000001109 25 6 -0.000001185 -0.000000550 0.000005130 26 6 0.000000080 -0.000000251 -0.000000996 27 6 0.000000003 0.000002335 -0.000000445 28 6 0.000000172 0.000000887 -0.000000574 29 6 -0.000000386 0.000003456 -0.000000277 30 6 -0.000000190 0.000002756 -0.000000312 31 6 -0.000000101 0.000003922 0.000000003 32 1 0.000000594 -0.000001817 -0.000002352 33 1 -0.000000215 -0.000001643 0.000001636 34 1 0.000000032 -0.000003185 0.000000832 35 1 0.000000439 0.000002224 -0.000002609 36 1 0.000000572 0.000001329 -0.000003195 37 1 0.000000921 0.000000716 -0.000004411 38 1 -0.000000527 0.000001421 0.000001924 39 1 -0.000000228 0.000002610 0.000000435 40 1 0.000000464 -0.000002908 -0.000001036 41 1 -0.000000210 0.000002755 0.000000249 42 1 -0.000000394 -0.000004227 0.000003083 43 1 0.000000536 -0.000003428 -0.000001753 44 1 -0.000001373 0.000000397 0.000006246 45 1 0.000000415 -0.000001627 -0.000001338 46 1 -0.000000034 0.000002895 -0.000000528 47 1 0.000000179 0.000000351 -0.000000703 48 1 -0.000000327 0.000004902 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006246 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000054 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= 2.86D-11 DEPred=-5.66D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.20592598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.460949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564557 2.599842 2 9 0 -3.557522 -0.954955 1.730061 3 9 0 -6.923280 -0.957161 -1.512503 4 8 0 -0.782781 0.322831 -1.210381 5 7 0 -2.190305 1.985951 0.815402 6 7 0 1.565140 -1.041409 0.233794 7 7 0 -1.982450 2.729211 -0.292482 8 7 0 -3.806077 3.454702 0.810825 9 7 0 8.666795 0.761366 -1.745552 10 6 0 -1.503947 -0.181643 -0.113383 11 6 0 -0.863045 -1.543069 0.272757 12 6 0 -1.380797 0.813993 1.059563 13 6 0 -2.968589 -0.394121 -0.487054 14 6 0 -0.774476 -2.470799 -0.935630 15 6 0 0.493389 -1.361063 0.887096 16 6 0 -3.929601 -0.772988 0.443073 17 6 0 -3.407209 -0.213518 -1.795958 18 6 0 2.658289 -0.932644 1.062052 19 6 0 -5.260554 -0.968896 0.133985 20 6 0 -4.733964 -0.399607 -2.159410 21 6 0 -3.286098 2.421700 1.449392 22 6 0 2.398953 -1.179848 2.382897 23 6 0 -5.637169 -0.774500 -1.182763 24 6 0 3.955669 -0.572923 0.480650 25 6 0 -2.976466 3.597024 -0.247325 26 6 0 5.120965 -0.529058 1.253713 27 6 0 4.036768 -0.265030 -0.881348 28 6 0 6.332991 -0.185558 0.687567 29 6 0 5.244099 0.079093 -1.459182 30 6 0 6.400920 0.121013 -0.675743 31 6 0 7.650906 0.474451 -1.265729 32 1 0 -1.516427 -1.984726 1.025785 33 1 0 -0.338443 1.115716 1.144988 34 1 0 -1.705060 0.377088 1.998840 35 1 0 -0.101385 -2.047767 -1.676942 36 1 0 -1.756114 -2.607129 -1.386226 37 1 0 -0.393855 -3.444488 -0.632674 38 1 0 -1.026625 1.258992 -1.300820 39 1 0 -2.679435 0.074222 -2.539689 40 1 0 -5.971772 -1.258445 0.891826 41 1 0 -5.066951 -0.258629 -3.176643 42 1 0 -3.653561 1.968090 2.354591 43 1 0 3.073660 -1.158550 3.221169 44 1 0 -3.098448 4.356339 -1.001393 45 1 0 5.086133 -0.769551 2.306666 46 1 0 3.136934 -0.299045 -1.476880 47 1 0 7.227889 -0.155336 1.291818 48 1 0 5.297867 0.316048 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941250 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666599 3.075634 4.858657 7 N 5.852340 4.488275 6.284074 2.841198 1.350203 8 N 7.008618 4.511302 5.880420 4.799397 2.183568 9 N 9.328522 12.824179 15.686239 9.474872 11.222064 10 C 3.786708 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809208 12 C 3.543434 2.883899 6.361732 2.398230 1.445131 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805651 2.977166 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282610 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310583 5.664618 19 C 6.520856 2.334089 2.340026 4.850395 4.315307 20 C 7.351499 4.101269 2.349992 4.127278 4.583732 21 C 5.785906 3.399153 5.780884 4.212628 1.338873 22 C 1.710329 5.996363 10.105828 5.029226 5.791426 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625943 11.066700 5.110271 6.665800 25 C 6.972070 4.996818 6.157810 4.057101 2.083985 26 C 4.692451 8.701978 12.365236 6.453812 7.744163 27 C 4.963108 8.060315 11.000002 4.866404 6.835372 28 C 6.063483 9.975019 13.459733 7.382064 8.796497 29 C 6.277297 9.418549 12.211544 6.036936 8.005012 30 C 6.748448 10.301269 13.393914 7.206394 8.916874 31 C 8.171240 11.689602 14.646409 8.435231 10.171783 32 H 2.788484 2.392174 6.060764 3.295982 4.032945 33 H 3.236952 3.872010 7.397240 2.524651 2.072518 34 H 3.184650 2.297433 6.429587 3.339557 2.055341 35 H 4.386743 4.974614 6.910479 2.510322 5.181336 36 H 4.820731 3.960554 5.425675 3.092405 5.111954 37 H 3.909478 4.667877 7.042321 3.831149 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478952 4.486545 2.329413 3.892377 40 H 6.938876 2.573587 2.603255 5.817675 4.983116 41 H 8.298856 5.180636 2.589067 4.749569 5.408296 42 H 5.648137 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058486 6.586723 44 H 7.925311 5.990111 6.566875 4.655660 3.121571 45 H 4.421452 8.664849 12.603462 6.928713 7.922323 46 H 4.892313 7.451874 10.081781 3.977677 6.233397 47 H 6.760437 10.823887 14.448624 8.405979 9.670288 48 H 7.097881 9.900871 12.327863 6.218373 8.362534 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589553 10.926585 13.013903 0.000000 10 C 3.206092 2.955353 4.401928 10.343947 0.000000 11 C 2.479771 4.452520 5.824832 10.010088 1.553492 12 C 3.578122 2.420345 3.594050 10.431948 1.543457 13 C 4.636087 3.281086 4.147205 11.760150 1.526418 14 C 2.980690 5.377076 6.881299 10.012016 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245452 12.876860 2.557954 17 C 5.434110 3.598615 4.517771 12.113403 2.540567 18 C 1.375796 6.064685 7.816646 6.845031 4.389745 19 C 6.826809 4.960225 4.705510 14.159715 3.846174 20 C 6.768903 4.565714 4.953682 13.457321 3.829719 21 C 6.083199 2.197313 1.321075 12.483430 3.520756 22 C 2.309340 6.452526 7.902713 7.752305 4.739246 23 C 7.345143 5.140579 5.021298 14.397187 4.310287 24 C 2.448478 6.838354 8.750742 5.378755 5.505759 25 C 6.509433 1.320305 1.352107 12.076886 4.057657 26 C 3.734519 7.966527 9.785631 4.820135 6.773412 27 C 2.820505 6.748572 8.843646 4.820528 5.594304 28 C 4.865264 8.865830 10.773458 3.501910 7.877762 29 C 4.201956 7.785071 9.922367 3.501764 6.885876 30 C 5.056011 8.788087 10.840025 2.586259 7.930622 31 C 6.448483 9.941463 12.019003 1.159561 9.250388 32 H 3.318607 4.916930 5.905597 10.905015 2.132830 33 H 3.017796 2.715225 4.196071 9.464412 2.150590 34 H 3.977654 3.295389 3.911184 11.033744 2.194109 35 H 2.727815 5.317391 7.084553 9.207438 2.809682 36 H 4.013312 5.451974 6.765735 10.959604 2.750763 37 H 3.219195 6.383880 7.831077 10.051024 3.485416 38 H 3.790003 2.022842 4.123778 9.716368 1.926985 39 H 5.191652 3.547491 4.891106 11.394725 2.708173 40 H 7.568696 5.763565 5.187538 15.010765 4.704403 41 H 7.498564 5.172980 5.592722 13.845729 4.699414 42 H 6.386682 3.221632 2.148601 13.040649 3.915748 43 H 3.348696 7.281804 8.626855 7.722536 5.747005 44 H 7.239504 2.096557 2.144253 12.324713 4.891245 45 H 4.094887 8.304323 9.957573 5.620082 7.044957 46 H 2.438862 6.064753 8.217641 5.637022 4.838459 47 H 5.828488 9.780643 11.619473 3.483735 8.844221 48 H 4.828515 7.984485 10.186913 3.483564 7.229458 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483951 17 C 3.538369 3.649126 1.392205 3.573061 4.871375 18 C 3.659973 4.400564 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793229 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544055 6.993838 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148079 6.641867 8.275830 6.581778 4.716048 27 C 5.193603 5.855035 7.017631 5.293054 4.109041 28 C 7.334701 7.787170 9.377773 7.640234 5.960083 29 C 6.551965 7.125546 8.283551 6.557385 5.490749 30 C 7.512257 8.002913 9.385555 7.633566 6.287920 31 C 8.883957 9.332412 10.683371 8.931434 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587573 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329695 7.130500 5.814561 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334654 6.773778 8.533719 6.910388 4.843384 46 H 4.539677 5.299273 6.185968 4.506506 3.701972 47 H 8.272092 8.666200 10.353239 8.623267 6.853545 48 H 7.011936 7.589965 8.540402 6.864719 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743562 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410690 4.182265 6.836475 4.138225 4.804117 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715186 1.466500 9.231237 9.083484 25 C 4.525718 4.135703 7.347300 5.119578 4.766333 26 C 9.090070 9.062550 2.502876 10.450990 10.430043 27 C 8.091671 7.500130 2.474412 9.379046 8.864383 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407518 8.662804 3.750553 10.676338 10.014051 30 C 10.429316 9.877559 4.258803 11.740252 11.245352 31 C 11.772180 11.092175 5.685481 13.067067 12.447796 32 H 2.762475 3.830727 4.305397 3.980666 4.796938 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650998 4.234489 5.202746 35 H 4.557934 3.782474 4.044921 5.573190 4.940647 36 H 3.381487 2.936557 5.318357 4.156435 3.786629 37 H 4.560224 4.568665 4.300818 5.513718 5.517134 38 H 3.949351 2.842645 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353149 4.695440 7.065717 4.017387 5.210514 43 H 7.544013 8.250231 2.210283 8.889645 9.512392 44 H 5.393264 4.648683 8.085244 5.858490 5.160904 45 H 9.206326 9.448680 2.733147 10.574224 10.794304 46 H 7.338035 6.552476 2.660212 8.576794 7.901076 47 H 11.206759 11.074433 4.640931 12.568360 12.452171 48 H 9.750066 8.750503 4.615133 10.960466 10.063499 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761456 8.800994 0.000000 24 C 7.896165 2.531850 9.738075 0.000000 25 C 2.087129 7.657134 5.202365 8.122371 0.000000 26 C 8.912013 3.017935 11.033318 1.399095 9.211192 27 C 8.140959 3.764919 9.692030 1.398718 8.031369 28 C 9.995251 4.397660 12.129704 2.417545 10.091974 29 C 9.311921 4.943820 10.918197 2.418290 9.023421 30 C 10.180750 5.202235 12.081994 2.792497 10.010072 31 C 11.435983 6.605465 13.346897 4.219194 11.123337 32 H 4.767364 4.221348 4.829373 5.677517 5.908337 33 H 3.238352 3.780922 6.088336 4.661786 3.880024 34 H 2.642350 4.406186 5.187508 5.937278 4.126708 35 H 6.316050 4.846366 5.701782 4.825977 6.494117 36 H 5.972495 5.788609 4.296802 6.344106 6.424785 37 H 6.863834 4.692764 5.909634 5.329515 7.510077 38 H 3.744432 5.590375 5.040450 5.599357 3.221510 39 H 4.668132 7.182936 3.363000 7.318869 4.213466 40 H 4.589902 8.502853 2.156405 9.959573 5.817655 41 H 5.635229 9.353976 2.137014 9.740753 5.274192 42 H 1.077115 6.822261 4.895852 8.238251 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440968 44 H 3.128000 8.504364 5.727434 8.732391 1.077059 45 H 9.000736 2.719391 11.276761 2.156605 9.518159 46 H 7.564447 4.027196 8.791896 2.139453 7.352878 47 H 10.826351 5.055561 13.115511 3.397028 10.980803 48 H 9.685543 5.882181 11.069363 3.398071 9.184634 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367420 33 H 5.702827 5.015472 6.812531 6.246684 7.051489 34 H 6.926105 6.455724 8.163717 7.767724 8.539664 35 H 6.178038 4.575525 7.103514 5.757183 6.927191 36 H 7.653880 6.268796 8.694725 7.498273 8.630454 37 H 6.517011 5.459048 7.590396 6.699647 7.673566 38 H 6.893158 5.304389 7.759146 6.382728 7.540168 39 H 8.694831 6.926223 9.576350 7.996869 9.269807 40 H 11.122580 10.212830 12.353138 11.537418 12.547656 41 H 11.112823 9.388617 12.037282 10.458561 11.743539 42 H 9.189123 8.637087 10.351251 9.863140 10.662419 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824020 8.501927 10.603464 9.386293 10.405865 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369735 3.318824 0.000000 34 H 9.909640 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970898 2.478217 4.894753 4.821677 1.768294 38 H 8.712994 4.021778 2.544818 3.482210 3.454300 39 H 10.416289 4.278371 4.487961 4.651815 3.448697 40 H 13.900911 4.516141 6.118426 4.701626 6.456241 41 H 12.881494 5.765938 6.551650 6.204199 5.486982 42 H 11.963638 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596222 5.166084 5.904498 44 H 11.431865 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834552 5.859159 6.894188 6.664331 46 H 4.584628 5.546046 4.577552 5.998558 3.685751 47 H 2.667699 8.937590 7.673755 8.976688 8.130996 48 H 2.667345 8.015179 6.766091 8.330134 5.952867 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792654 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988950 4.556933 5.337568 4.233712 43 H 6.830313 5.665798 6.565456 8.234398 9.341073 44 H 7.102101 8.264603 3.738404 4.569294 6.585292 45 H 7.989399 6.769437 7.382056 9.192560 11.158766 46 H 5.410859 4.803433 4.449011 5.924444 9.460431 47 H 9.689970 8.521336 8.766932 10.624886 13.251713 48 H 7.718203 7.075922 6.508068 7.981014 11.877242 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468514 4.156261 9.291875 0.000000 45 H 11.550448 9.158560 2.244479 10.208103 0.000000 46 H 8.378220 8.119784 4.776444 7.796068 4.282053 47 H 13.082084 11.137521 4.688972 11.499882 2.448325 48 H 10.402002 10.321804 6.323699 9.439468 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194841480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796678267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3278 2930. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003375 -0.000002096 2 9 0.000000396 -0.000003339 -0.000000853 3 9 0.000000084 -0.000000003 -0.000000515 4 8 -0.000000249 0.000001382 0.000000646 5 7 -0.000000490 -0.000001723 0.000002967 6 7 0.000000260 0.000000113 -0.000001367 7 7 -0.000000787 -0.000000202 0.000003883 8 7 -0.000001078 -0.000002376 0.000005047 9 7 -0.000000425 0.000004802 0.000000376 10 6 -0.000000006 -0.000000351 0.000000002 11 6 0.000000399 -0.000000533 -0.000001808 12 6 -0.000000211 -0.000001827 0.000001322 13 6 -0.000000043 -0.000000208 -0.000000279 14 6 0.000000625 0.000000981 -0.000003154 15 6 0.000000443 -0.000000959 -0.000001697 16 6 0.000000295 -0.000001729 -0.000000531 17 6 -0.000000050 0.000001391 0.000000302 18 6 0.000000243 -0.000000746 -0.000001400 19 6 0.000000351 -0.000001717 -0.000000583 20 6 -0.000000079 0.000001502 0.000000029 21 6 -0.000000589 -0.000002772 0.000003696 22 6 0.000000530 -0.000002385 -0.000001554 23 6 0.000000043 -0.000000047 -0.000000553 24 6 0.000000320 0.000000481 -0.000000865 25 6 -0.000001032 -0.000000506 0.000005315 26 6 0.000000313 -0.000000151 -0.000001076 27 6 -0.000000059 0.000002344 -0.000000697 28 6 -0.000000009 0.000000902 -0.000000661 29 6 -0.000000094 0.000003457 -0.000000209 30 6 -0.000000087 0.000002742 -0.000000282 31 6 -0.000000331 0.000003927 0.000000117 32 1 0.000000671 -0.000001826 -0.000002374 33 1 -0.000000252 -0.000001622 0.000001659 34 1 0.000000040 -0.000003170 0.000000749 35 1 0.000000403 0.000002188 -0.000002567 36 1 0.000000623 0.000001342 -0.000003172 37 1 0.000000905 0.000000728 -0.000004421 38 1 -0.000000512 0.000001450 0.000001891 39 1 -0.000000294 0.000002597 0.000000501 40 1 0.000000379 -0.000002937 -0.000001003 41 1 -0.000000248 0.000002761 0.000000230 42 1 -0.000000375 -0.000004167 0.000003083 43 1 0.000000604 -0.000003380 -0.000001673 44 1 -0.000001377 0.000000445 0.000006180 45 1 0.000000405 -0.000001592 -0.000001371 46 1 -0.000000089 0.000002863 -0.000000553 47 1 0.000000118 0.000000375 -0.000000733 48 1 -0.000000345 0.000004872 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000034 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= -4.55D-11 DEPred=-2.46D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.84800016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 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2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 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-0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 0.00000 -0.00000 -0.00000 0.00743 D103 0.00231 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D105 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.512015D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564550 2.599837 2 9 0 -3.557521 -0.954970 1.730056 3 9 0 -6.923280 -0.957160 -1.512508 4 8 0 -0.782783 0.322844 -1.210376 5 7 0 -2.190312 1.985949 0.815415 6 7 0 1.565143 -1.041407 0.233789 7 7 0 -1.982458 2.729216 -0.292466 8 7 0 -3.806093 3.454690 0.810840 9 7 0 8.666808 0.761339 -1.745553 10 6 0 -1.503948 -0.181638 -0.113382 11 6 0 -0.863043 -1.543064 0.272751 12 6 0 -1.380802 0.813992 1.059569 13 6 0 -2.968590 -0.394117 -0.487055 14 6 0 -0.774472 -2.470788 -0.935641 15 6 0 0.493390 -1.361059 0.887090 16 6 0 -3.929600 -0.772995 0.443070 17 6 0 -3.407211 -0.213505 -1.795957 18 6 0 2.658291 -0.932639 1.062048 19 6 0 -5.260553 -0.968903 0.133981 20 6 0 -4.733965 -0.399594 -2.159410 21 6 0 -3.286109 2.421689 1.449403 22 6 0 2.398953 -1.179839 2.382893 23 6 0 -5.637169 -0.774498 -1.182766 24 6 0 3.955673 -0.572923 0.480647 25 6 0 -2.976478 3.597024 -0.247306 26 6 0 5.120960 -0.529018 1.253720 27 6 0 4.036782 -0.265075 -0.881361 28 6 0 6.332988 -0.185524 0.687574 29 6 0 5.244116 0.079040 -1.459195 30 6 0 6.400928 0.121000 -0.675745 31 6 0 7.650916 0.474430 -1.265730 32 1 0 -1.516424 -1.984727 1.025777 33 1 0 -0.338448 1.115717 1.144997 34 1 0 -1.705064 0.377081 1.998844 35 1 0 -0.101381 -2.047751 -1.676950 36 1 0 -1.756110 -2.607116 -1.386238 37 1 0 -0.393851 -3.444478 -0.632690 38 1 0 -1.026628 1.259004 -1.300810 39 1 0 -2.679437 0.074243 -2.539685 40 1 0 -5.971771 -1.258461 0.891819 41 1 0 -5.066953 -0.258609 -3.176643 42 1 0 -3.653572 1.968073 2.354599 43 1 0 3.073658 -1.158541 3.221166 44 1 0 -3.098463 4.356341 -1.001371 45 1 0 5.086120 -0.769472 2.306682 46 1 0 3.136955 -0.299120 -1.476902 47 1 0 7.227880 -0.155272 1.291834 48 1 0 5.297891 0.315959 -2.511881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941241 3.369694 6.040041 2.975044 0.000000 6 N 2.557699 5.337413 8.666601 3.075638 4.858664 7 N 5.852332 4.488278 6.284074 2.841198 1.350203 8 N 7.008610 4.511303 5.880409 4.799394 2.183568 9 N 9.328523 12.824188 15.686248 9.474885 11.222089 10 C 3.786704 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445130 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954066 4.141136 6.358591 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282612 17 C 6.196995 3.606263 3.605012 2.741933 3.624597 18 C 2.533484 6.251644 9.921463 4.310585 5.664621 19 C 6.520854 2.334089 2.340026 4.850395 4.315308 20 C 7.351498 4.101269 2.349992 4.127278 4.583729 21 C 5.785898 3.399156 5.780878 4.212626 1.338873 22 C 1.710329 5.996361 10.105828 5.029223 5.791421 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625947 11.066703 5.110276 6.665810 25 C 6.972061 4.996821 6.157805 4.057099 2.083985 26 C 4.692450 8.701975 12.365235 6.453807 7.744151 27 C 4.963109 8.060328 11.000013 4.866426 6.835412 28 C 6.063483 9.975018 13.459734 7.382063 8.796493 29 C 6.277299 9.418562 12.211555 6.036958 8.005053 30 C 6.748449 10.301276 13.393920 7.206405 8.916894 31 C 8.171240 11.689610 14.646417 8.435242 10.171805 32 H 2.788484 2.392172 6.060766 3.295982 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072517 34 H 3.184642 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910480 2.510323 5.181337 36 H 4.820733 3.960551 5.425675 3.092404 5.111953 37 H 3.909484 4.667872 7.042321 3.831150 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522106 39 H 6.390485 4.478951 4.486545 2.329412 3.892372 40 H 6.938875 2.573587 2.603255 5.817675 4.983118 41 H 8.298855 5.180637 2.589067 4.749569 5.408292 42 H 5.648131 2.990562 5.848290 4.863873 2.123803 43 H 2.442527 6.799808 11.062866 6.058482 6.586717 44 H 7.925303 5.990113 6.566870 4.655658 3.121571 45 H 4.421451 8.664839 12.603457 6.928699 7.922291 46 H 4.892315 7.451894 10.081796 3.977715 6.233460 47 H 6.760435 10.823882 14.448622 8.405972 9.670271 48 H 7.097882 9.900890 12.327879 6.218405 8.362592 6 7 8 9 10 6 N 0.000000 7 N 5.203845 0.000000 8 N 7.028375 2.251498 0.000000 9 N 7.589554 10.926612 13.013937 0.000000 10 C 3.206096 2.955353 4.401925 10.343958 0.000000 11 C 2.479772 4.452520 5.824829 10.010089 1.553492 12 C 3.578129 2.420345 3.594050 10.431967 1.543457 13 C 4.636090 3.281087 4.147199 11.760160 1.526418 14 C 2.980687 5.377076 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505275 4.074046 4.245448 12.876869 2.557954 17 C 5.434113 3.598612 4.517760 12.113413 2.540567 18 C 1.375797 6.064688 7.816651 6.845032 4.389746 19 C 6.826811 4.960226 4.705504 14.159723 3.846174 20 C 6.768905 4.565711 4.953669 13.457330 3.829718 21 C 6.083206 2.197313 1.321075 12.483458 3.520754 22 C 2.309340 6.452520 7.902709 7.752306 4.739244 23 C 7.345145 5.140579 5.021288 14.397196 4.310287 24 C 2.448479 6.838364 8.750755 5.378756 5.505764 25 C 6.509440 1.320305 1.352107 12.076918 4.057655 26 C 3.734520 7.966513 9.785620 4.820134 6.773408 27 C 2.820505 6.748616 8.843692 4.820528 5.594322 28 C 4.865265 8.865824 10.773455 3.501910 7.877761 29 C 4.201956 7.785118 9.922417 3.501764 6.885894 30 C 5.056012 8.788108 10.840051 2.586259 7.930631 31 C 6.448484 9.941488 12.019033 1.159561 9.250398 32 H 3.318607 4.916931 5.905594 10.905015 2.132831 33 H 3.017804 2.715225 4.196072 9.464433 2.150590 34 H 3.977660 3.295389 3.911184 11.033761 2.194109 35 H 2.727811 5.317392 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765729 10.959599 2.750762 37 H 3.219191 6.383880 7.831073 10.051014 3.485416 38 H 3.790008 2.022842 4.123776 9.716387 1.926985 39 H 5.191656 3.547486 4.891094 11.394736 2.708172 40 H 7.568698 5.763567 5.187534 15.010773 4.704404 41 H 7.498567 5.172976 5.592707 13.845739 4.699414 42 H 6.386689 3.221632 2.148601 13.040675 3.915747 43 H 3.348696 7.281797 8.626851 7.722536 5.747002 44 H 7.239511 2.096557 2.144254 12.324749 4.891243 45 H 4.094889 8.304287 9.957537 5.620081 7.044946 46 H 2.438861 6.064824 8.217711 5.637022 4.838489 47 H 5.828489 9.780623 11.619455 3.483735 8.844215 48 H 4.828515 7.984554 10.186984 3.483564 7.229483 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400568 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803990 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376802 22 C 3.901955 4.473600 6.137139 4.769680 2.429287 23 C 5.049901 5.066362 2.783885 5.155995 6.497085 24 C 4.919799 5.544064 6.993842 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148080 6.641858 8.275827 6.581785 4.716049 27 C 5.193604 5.855067 7.017646 5.293041 4.109041 28 C 7.334703 7.787167 9.377773 7.640239 5.960083 29 C 6.551966 7.125578 8.283566 6.557373 5.490750 30 C 7.512259 8.002929 9.385564 7.633562 6.287921 31 C 8.883958 9.332429 10.683380 8.931429 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944616 2.859107 3.758210 6.230440 5.516702 43 H 4.933420 5.329690 7.130498 5.814563 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334656 6.773753 8.533710 6.910404 4.843386 46 H 4.539677 5.299323 6.185992 4.506481 3.701973 47 H 8.272094 8.666188 10.353235 8.623276 6.853546 48 H 7.011937 7.590009 8.540424 6.864699 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743564 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081298 2.420960 0.000000 21 C 3.410688 4.182257 6.836480 4.138222 4.804109 22 C 6.631668 7.218596 1.368574 7.985620 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887901 7.715190 1.466500 9.231240 9.083487 25 C 4.525718 4.135695 7.347304 5.119576 4.766325 26 C 9.090068 9.062548 2.502876 10.450987 10.430041 27 C 8.091684 7.500144 2.474412 9.379058 8.864395 28 C 10.282297 10.051875 3.768529 11.633157 11.429287 29 C 9.407531 8.662819 3.750554 10.676351 10.014064 30 C 10.429323 9.877568 4.258804 11.740259 11.245359 31 C 11.772189 11.092184 5.685482 13.067074 12.447805 32 H 2.762474 3.830729 4.305397 3.980666 4.796940 33 H 4.117804 4.453464 3.630852 5.440121 5.704020 34 H 2.948164 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782477 4.044919 5.573189 4.940650 36 H 3.381484 2.936559 5.318356 4.156433 3.786630 37 H 4.560220 4.568667 4.300818 5.513715 5.517135 38 H 3.949353 2.842644 4.895409 4.994829 4.151203 39 H 3.343285 1.079623 6.517487 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353146 4.695433 7.065722 4.017383 5.210507 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393263 4.648676 8.085247 5.858488 5.160896 45 H 9.206317 9.448672 2.733147 10.574216 10.794297 46 H 7.338055 6.552498 2.660213 8.576811 7.901094 47 H 11.206754 11.074429 4.640932 12.568356 12.452169 48 H 9.750085 8.750524 4.615134 10.960484 10.063518 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761450 8.800993 0.000000 24 C 7.896176 2.531850 9.738079 0.000000 25 C 2.087128 7.657129 5.202361 8.122382 0.000000 26 C 8.912002 3.017934 11.033316 1.399095 9.211178 27 C 8.141001 3.764921 9.692042 1.398718 8.031416 28 C 9.995248 4.397659 12.129704 2.417545 10.091969 29 C 9.311965 4.943821 10.918209 2.418290 9.023472 30 C 10.180771 5.202235 12.082001 2.792498 10.010097 31 C 11.436008 6.605465 13.346906 4.219195 11.123366 32 H 4.767363 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780916 6.088336 4.661796 3.880025 34 H 2.642350 4.406183 5.187507 5.937287 4.126707 35 H 6.316049 4.846367 5.701784 4.825974 6.494117 36 H 5.972491 5.788611 4.296802 6.344104 6.424781 37 H 6.863832 4.692769 5.909633 5.329512 7.510075 38 H 3.744431 5.590370 5.040451 5.599364 3.221509 39 H 4.668124 7.182934 3.363000 7.318873 4.213457 40 H 4.589900 8.502853 2.156405 9.959577 5.817655 41 H 5.635220 9.353975 2.137014 9.740756 5.274182 42 H 1.077115 6.822258 4.895846 8.238262 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440962 44 H 3.128000 8.504358 5.727429 8.732402 1.077059 45 H 9.000703 2.719389 11.276755 2.156605 9.518121 46 H 7.564510 4.027199 8.791913 2.139454 7.352952 47 H 10.826334 5.055559 13.115508 3.397028 10.980783 48 H 9.685604 5.882183 11.069380 3.398071 9.184708 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702816 5.015511 6.812527 6.246722 7.051507 34 H 6.926098 6.455752 8.163715 7.767752 8.539678 35 H 6.178044 4.575510 7.103518 5.757169 6.927186 36 H 7.653886 6.268784 8.694729 7.498261 8.630451 37 H 6.517023 5.459024 7.590404 6.699624 7.673558 38 H 6.893149 5.304421 7.759143 6.382761 7.540182 39 H 8.694829 6.926238 9.576351 7.996885 9.269815 40 H 11.122578 10.212840 12.353138 11.537430 12.547663 41 H 11.112822 9.388628 12.037282 10.458574 11.743546 42 H 9.189114 8.637125 10.351248 9.863180 10.662440 43 H 2.908365 4.307739 4.241354 5.305494 5.281464 44 H 9.824005 8.501976 10.603459 9.386348 10.405891 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369755 3.318824 0.000000 34 H 9.909656 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245836 4.686478 0.000000 36 H 9.899625 2.502526 4.719789 4.512962 1.770743 37 H 8.970889 2.478216 4.894754 4.821677 1.768294 38 H 8.713011 4.021778 2.544818 3.482210 3.454302 39 H 10.416299 4.278374 4.487960 4.651813 3.448702 40 H 13.900918 4.516141 6.118427 4.701626 6.456240 41 H 12.881503 5.765941 6.551649 6.204197 5.486986 42 H 11.963662 4.685915 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596215 5.166081 5.904499 44 H 11.431896 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834555 5.859129 6.894167 6.664345 46 H 4.584628 5.546044 4.577613 5.998600 3.685723 47 H 2.667699 8.937591 7.673740 8.976678 8.131004 48 H 2.667345 8.015178 6.766143 8.330172 5.952846 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381228 0.000000 40 H 4.977973 6.181908 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705966 2.493339 4.286114 42 H 6.206979 6.988948 4.556932 5.337561 4.233709 43 H 6.830315 5.665804 6.565451 8.234395 9.341072 44 H 7.102096 8.264601 3.738403 4.569284 6.585292 45 H 7.989412 6.769464 7.382033 9.192552 11.158759 46 H 5.410836 4.803390 4.449066 5.924468 9.460447 47 H 9.689978 8.521352 8.766920 10.624883 13.251710 48 H 7.718185 7.075887 6.508116 7.981038 11.877258 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392852 7.468753 0.000000 44 H 5.468503 4.156261 9.291868 0.000000 45 H 11.550442 9.158530 2.244473 10.208064 0.000000 46 H 8.378237 8.119841 4.776447 7.796145 4.282053 47 H 13.082082 11.137507 4.688969 11.499860 2.448324 48 H 10.402020 10.321861 6.323701 9.439549 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900691 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192217793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794054535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2309 1747. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000628 -0.000003176 -0.000002010 2 9 0.000000405 -0.000003345 -0.000000813 3 9 0.000000115 0.000000003 -0.000000538 4 8 -0.000000224 0.000001395 0.000000632 5 7 -0.000000482 -0.000001762 0.000002907 6 7 0.000000274 0.000000130 -0.000001372 7 7 -0.000000863 -0.000000117 0.000004108 8 7 -0.000000815 -0.000001924 0.000005093 9 7 -0.000000403 0.000004850 0.000000376 10 6 0.000000015 -0.000000278 0.000000042 11 6 0.000000477 -0.000000629 -0.000001824 12 6 -0.000000157 -0.000001794 0.000001344 13 6 0.000000076 -0.000000228 -0.000000058 14 6 0.000000595 0.000001026 -0.000003050 15 6 0.000000434 -0.000001103 -0.000001767 16 6 0.000000216 -0.000001736 -0.000000584 17 6 -0.000000144 0.000001402 0.000000100 18 6 0.000000420 -0.000000561 -0.000001335 19 6 0.000000230 -0.000001705 -0.000000729 20 6 -0.000000120 0.000001497 0.000000004 21 6 -0.000000612 -0.000003036 0.000003602 22 6 0.000000537 -0.000002569 -0.000001722 23 6 0.000000115 -0.000000072 -0.000000315 24 6 0.000000078 0.000000506 -0.000001070 25 6 -0.000001238 -0.000000680 0.000005036 26 6 0.000000199 -0.000000219 -0.000001027 27 6 -0.000000007 0.000002347 -0.000000513 28 6 0.000000153 0.000000908 -0.000000668 29 6 -0.000000276 0.000003460 -0.000000239 30 6 -0.000000165 0.000002743 -0.000000255 31 6 -0.000000202 0.000003900 0.000000043 32 1 0.000000636 -0.000001798 -0.000002395 33 1 -0.000000267 -0.000001636 0.000001645 34 1 0.000000039 -0.000003160 0.000000799 35 1 0.000000427 0.000002205 -0.000002608 36 1 0.000000597 0.000001325 -0.000003197 37 1 0.000000919 0.000000719 -0.000004431 38 1 -0.000000501 0.000001400 0.000001906 39 1 -0.000000270 0.000002600 0.000000455 40 1 0.000000434 -0.000002918 -0.000001020 41 1 -0.000000235 0.000002755 0.000000237 42 1 -0.000000415 -0.000004231 0.000003116 43 1 0.000000609 -0.000003418 -0.000001671 44 1 -0.000001377 0.000000417 0.000006245 45 1 0.000000401 -0.000001626 -0.000001316 46 1 -0.000000054 0.000002886 -0.000000540 47 1 0.000000138 0.000000358 -0.000000718 48 1 -0.000000340 0.000004890 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000033 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= 1.14D-11 DEPred=-6.51D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.38941940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93568 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 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0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13387 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.179703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564559 2.599846 2 9 0 -3.557523 -0.954951 1.730062 3 9 0 -6.923280 -0.957161 -1.512504 4 8 0 -0.782779 0.322827 -1.210380 5 7 0 -2.190302 1.985952 0.815399 6 7 0 1.565139 -1.041409 0.233796 7 7 0 -1.982446 2.729209 -0.292488 8 7 0 -3.806074 3.454704 0.810818 9 7 0 8.666790 0.761375 -1.745553 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543070 0.272761 12 6 0 -1.380796 0.813994 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774477 -2.470803 -0.935624 15 6 0 0.493388 -1.361064 0.887099 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407207 -0.213522 -1.795958 18 6 0 2.658289 -0.932645 1.062054 19 6 0 -5.260554 -0.968893 0.133986 20 6 0 -4.733962 -0.399610 -2.159411 21 6 0 -3.286095 2.421703 1.449386 22 6 0 2.398954 -1.179850 2.382899 23 6 0 -5.637168 -0.774500 -1.182764 24 6 0 3.955668 -0.572923 0.480651 25 6 0 -2.976462 3.597023 -0.247333 26 6 0 5.120968 -0.529075 1.253710 27 6 0 4.036762 -0.265011 -0.881343 28 6 0 6.332993 -0.185573 0.687562 29 6 0 5.244093 0.079114 -1.459178 30 6 0 6.400916 0.121017 -0.675743 31 6 0 7.650901 0.474458 -1.265730 32 1 0 -1.516428 -1.984725 1.025790 33 1 0 -0.338442 1.115715 1.144987 34 1 0 -1.705060 0.377091 1.998840 35 1 0 -0.101385 -2.047773 -1.676937 36 1 0 -1.756115 -2.607133 -1.386220 37 1 0 -0.393857 -3.444491 -0.632666 38 1 0 -1.026622 1.258987 -1.300821 39 1 0 -2.679432 0.074216 -2.539690 40 1 0 -5.971773 -1.258441 0.891826 41 1 0 -5.066949 -0.258634 -3.176645 42 1 0 -3.653559 1.968095 2.354586 43 1 0 3.073661 -1.158550 3.221170 44 1 0 -3.098443 4.356336 -1.001403 45 1 0 5.086139 -0.769584 2.306659 46 1 0 3.136925 -0.299014 -1.476872 47 1 0 7.227894 -0.155365 1.291810 48 1 0 5.297856 0.316084 -2.511854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858654 7 N 5.852343 4.488275 6.284075 2.841198 1.350203 8 N 7.008621 4.511302 5.880421 4.799396 2.183568 9 N 9.328522 12.824177 15.686235 9.474867 11.222055 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954062 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805651 2.977165 4.290670 16 C 5.210127 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251643 9.921462 4.310582 5.664617 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127278 4.583732 21 C 5.785910 3.399153 5.780885 4.212628 1.338873 22 C 1.710329 5.996365 10.105830 5.029226 5.791427 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066698 5.110268 6.665797 25 C 6.972072 4.996818 6.157810 4.057100 2.083985 26 C 4.692451 8.701981 12.365237 6.453813 7.744169 27 C 4.963107 8.060311 10.999997 4.866394 6.835356 28 C 6.063483 9.975021 13.459733 7.382064 8.796501 29 C 6.277297 9.418544 12.211538 6.036926 8.004996 30 C 6.748448 10.301268 13.393910 7.206389 8.916867 31 C 8.171240 11.689600 14.646405 8.435225 10.171775 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236954 3.872009 7.397241 2.524651 2.072518 34 H 3.184653 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974614 6.910478 2.510322 5.181336 36 H 4.820730 3.960554 5.425675 3.092405 5.111954 37 H 3.909475 4.667877 7.042321 3.831149 5.900324 38 H 5.131477 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938879 2.573587 2.603256 5.817675 4.983116 41 H 8.298857 5.180636 2.589067 4.749569 5.408297 42 H 5.648141 2.990561 5.848298 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058486 6.586725 44 H 7.925314 5.990110 6.566875 4.655659 3.121571 45 H 4.421453 8.664856 12.603465 6.928718 7.922338 46 H 4.892312 7.451866 10.081773 3.977661 6.233372 47 H 6.760437 10.823891 14.448625 8.405981 9.670296 48 H 7.097880 9.900864 12.327855 6.218360 8.362511 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589552 10.926574 13.013892 0.000000 10 C 3.206090 2.955353 4.401928 10.343943 0.000000 11 C 2.479771 4.452520 5.824831 10.010087 1.553492 12 C 3.578120 2.420345 3.594050 10.431943 1.543457 13 C 4.636086 3.281087 4.147206 11.760146 1.526418 14 C 2.980690 5.377076 6.881299 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245452 12.876856 2.557954 17 C 5.434108 3.598616 4.517771 12.113397 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389744 19 C 6.826808 4.960225 4.705510 14.159711 3.846174 20 C 6.768901 4.565715 4.953682 13.457315 3.829718 21 C 6.083197 2.197313 1.321075 12.483421 3.520756 22 C 2.309340 6.452527 7.902714 7.752305 4.739247 23 C 7.345142 5.140580 5.021299 14.397183 4.310287 24 C 2.448478 6.838350 8.750739 5.378755 5.505757 25 C 6.509430 1.320305 1.352107 12.076874 4.057656 26 C 3.734518 7.966532 9.785638 4.820135 6.773414 27 C 2.820505 6.748553 8.843628 4.820528 5.594297 28 C 4.865264 8.865832 10.773462 3.501910 7.877763 29 C 4.201956 7.785052 9.922348 3.501764 6.885869 30 C 5.056010 8.788078 10.840017 2.586259 7.930618 31 C 6.448483 9.941453 12.018993 1.159561 9.250384 32 H 3.318607 4.916930 5.905597 10.905015 2.132831 33 H 3.017793 2.715225 4.196071 9.464406 2.150590 34 H 3.977653 3.295389 3.911184 11.033741 2.194109 35 H 2.727815 5.317391 7.084553 9.207439 2.809682 36 H 4.013312 5.451975 6.765735 10.959604 2.750763 37 H 3.219196 6.383880 7.831077 10.051028 3.485416 38 H 3.790001 2.022842 4.123777 9.716360 1.926985 39 H 5.191650 3.547491 4.891106 11.394718 2.708173 40 H 7.568696 5.763565 5.187538 15.010762 4.704403 41 H 7.498562 5.172981 5.592722 13.845723 4.699414 42 H 6.386680 3.221632 2.148601 13.040642 3.915749 43 H 3.348696 7.281805 8.626857 7.722536 5.747006 44 H 7.239501 2.096557 2.144253 12.324700 4.891244 45 H 4.094886 8.304338 9.957590 5.620082 7.044963 46 H 2.438862 6.064723 8.217612 5.637022 4.838447 47 H 5.828487 9.780651 11.619483 3.483735 8.844224 48 H 4.828515 7.984458 10.186885 3.483564 7.229448 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392205 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259170 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816255 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473605 6.137141 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919798 5.544053 6.993836 5.289807 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641872 8.275831 6.581775 4.716047 27 C 5.193602 5.855023 7.017625 5.293060 4.109041 28 C 7.334701 7.787173 9.377773 7.640232 5.960082 29 C 6.551964 7.125535 8.283544 6.557390 5.490749 30 C 7.512257 8.002909 9.385552 7.633567 6.287920 31 C 8.883956 9.332407 10.683367 8.931435 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039860 3.415769 5.641036 6.465977 41 H 5.587573 5.716966 3.413997 5.323644 6.974719 42 H 4.944617 2.859107 3.758215 6.230443 5.516701 43 H 4.933420 5.329697 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779986 7.212140 7.011159 45 H 6.334653 6.773790 8.533724 6.910381 4.843384 46 H 4.539677 5.299253 6.185958 4.506516 3.701972 47 H 8.272091 8.666207 10.353242 8.623263 6.853545 48 H 7.011936 7.589948 8.540392 6.864726 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743561 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836474 4.138226 4.804117 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715184 1.466500 9.231236 9.083482 25 C 4.525718 4.135702 7.347299 5.119577 4.766332 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091666 7.500123 2.474412 9.379042 8.864376 28 C 10.282298 10.051873 3.768529 11.633158 11.429285 29 C 9.407512 8.662797 3.750553 10.676333 10.014044 30 C 10.429314 9.877555 4.258803 11.740250 11.245348 31 C 11.772177 11.092170 5.685481 13.067063 12.447791 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453465 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.650999 4.234489 5.202746 35 H 4.557933 3.782473 4.044920 5.573189 4.940647 36 H 3.381486 2.936557 5.318356 4.156435 3.786628 37 H 4.560224 4.568665 4.300819 5.513718 5.517134 38 H 3.949351 2.842645 4.895406 4.994828 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353149 4.695441 7.065717 4.017388 5.210515 43 H 7.544014 8.250231 2.210283 8.889647 9.512393 44 H 5.393263 4.648683 8.085242 5.858489 5.160903 45 H 9.206331 9.448683 2.733146 10.574228 10.794306 46 H 7.338027 6.552465 2.660212 8.576786 7.901066 47 H 11.206761 11.074434 4.640931 12.568362 12.452172 48 H 9.750058 8.750492 4.615133 10.960459 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761457 8.800995 0.000000 24 C 7.896162 2.531850 9.738074 0.000000 25 C 2.087129 7.657135 5.202365 8.122367 0.000000 26 C 8.912020 3.017935 11.033319 1.399095 9.211199 27 C 8.140944 3.764919 9.692025 1.398718 8.031350 28 C 9.995255 4.397660 12.129703 2.417545 10.091977 29 C 9.311905 4.943820 10.918191 2.418290 9.023401 30 C 10.180743 5.202235 12.081990 2.792497 10.010063 31 C 11.435975 6.605465 13.346893 4.219194 11.123326 32 H 4.767364 4.221349 4.829374 5.677517 5.908337 33 H 3.238352 3.780923 6.088336 4.661783 3.880025 34 H 2.642350 4.406188 5.187508 5.937278 4.126708 35 H 6.316050 4.846365 5.701782 4.825977 6.494116 36 H 5.972495 5.788609 4.296802 6.344106 6.424785 37 H 6.863834 4.692763 5.909634 5.329516 7.510077 38 H 3.744432 5.590375 5.040450 5.599354 3.221509 39 H 4.668133 7.182935 3.363000 7.318866 4.213466 40 H 4.589902 8.502855 2.156405 9.959573 5.817654 41 H 5.635230 9.353976 2.137014 9.740750 5.274192 42 H 1.077115 6.822263 4.895853 8.238249 3.143541 43 H 7.510255 1.076282 9.768350 2.937915 8.440970 44 H 3.128000 8.504365 5.727433 8.732386 1.077059 45 H 9.000752 2.719393 11.276764 2.156605 9.518176 46 H 7.564422 4.027195 8.791888 2.139454 7.352847 47 H 10.826360 5.055562 13.115512 3.397028 10.980813 48 H 9.685519 5.882181 11.069354 3.398071 9.184604 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702833 5.015458 6.812534 6.246671 7.051484 34 H 6.926111 6.455715 8.163721 7.767715 8.539662 35 H 6.178034 4.575529 7.103511 5.757187 6.927191 36 H 7.653876 6.268800 8.694722 7.498277 8.630454 37 H 6.517005 5.459058 7.590393 6.699656 7.673568 38 H 6.893161 5.304375 7.759147 6.382714 7.540161 39 H 8.694830 6.926215 9.576348 7.996860 9.269801 40 H 11.122582 10.212825 12.353139 11.537414 12.547654 41 H 11.112823 9.388610 12.037280 10.458554 11.743534 42 H 9.189130 8.637073 10.351255 9.863126 10.662414 43 H 2.908368 4.307736 4.241356 5.305492 5.281464 44 H 9.824026 8.501907 10.603468 9.386271 10.405855 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369729 3.318823 0.000000 34 H 9.909637 2.561363 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512963 1.770743 37 H 8.970901 2.478217 4.894753 4.821677 1.768294 38 H 8.712987 4.021778 2.544818 3.482210 3.454300 39 H 10.416283 4.278371 4.487961 4.651815 3.448696 40 H 13.900908 4.516142 6.118426 4.701626 6.456240 41 H 12.881488 5.765938 6.551650 6.204199 5.486981 42 H 11.963631 4.685917 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596223 5.166087 5.904497 44 H 11.431853 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834551 5.859174 6.894201 6.664324 46 H 4.584628 5.546047 4.577529 5.998542 3.685762 47 H 2.667699 8.937589 7.673763 8.976696 8.130990 48 H 2.667345 8.015180 6.766073 8.330121 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206983 6.988951 4.556933 5.337569 4.233712 43 H 6.830313 5.665797 6.565457 8.234397 9.341076 44 H 7.102100 8.264603 3.738403 4.569294 6.585291 45 H 7.989392 6.769425 7.382064 9.192562 11.158771 46 H 5.410867 4.803451 4.448988 5.924432 9.460424 47 H 9.689965 8.521329 8.766936 10.624886 13.251716 48 H 7.718209 7.075936 6.508048 7.981002 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468514 4.156261 9.291876 0.000000 45 H 11.550450 9.158576 2.244481 10.208120 0.000000 46 H 8.378211 8.119762 4.776443 7.796036 4.282053 47 H 13.082084 11.137531 4.688973 11.499892 2.448325 48 H 10.401992 10.321784 6.323698 9.439435 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196387390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798224166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3365 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1015. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000659 -0.000003392 -0.000001955 2 9 0.000000388 -0.000003344 -0.000000861 3 9 0.000000119 0.000000000 -0.000000507 4 8 -0.000000225 0.000001340 0.000000625 5 7 -0.000000669 -0.000001724 0.000003223 6 7 0.000000343 0.000000122 -0.000001340 7 7 -0.000000742 -0.000000255 0.000003574 8 7 -0.000001047 -0.000002707 0.000005051 9 7 -0.000000517 0.000004778 0.000000422 10 6 0.000000022 -0.000000325 -0.000000043 11 6 0.000000367 -0.000000594 -0.000001851 12 6 -0.000000158 -0.000001888 0.000001312 13 6 -0.000000018 -0.000000190 -0.000000220 14 6 0.000000616 0.000000986 -0.000003147 15 6 0.000000607 -0.000000908 -0.000001769 16 6 0.000000267 -0.000001744 -0.000000461 17 6 -0.000000106 0.000001397 0.000000207 18 6 0.000000120 -0.000000759 -0.000001499 19 6 0.000000337 -0.000001718 -0.000000605 20 6 -0.000000069 0.000001506 0.000000035 21 6 -0.000000679 -0.000002589 0.000003713 22 6 0.000000546 -0.000002368 -0.000001569 23 6 0.000000037 -0.000000050 -0.000000538 24 6 0.000000352 0.000000486 -0.000000819 25 6 -0.000001007 -0.000000245 0.000005462 26 6 0.000000231 -0.000000157 -0.000001055 27 6 -0.000000105 0.000002309 -0.000000636 28 6 -0.000000050 0.000000870 -0.000000484 29 6 -0.000000231 0.000003442 -0.000000321 30 6 -0.000000203 0.000002715 -0.000000239 31 6 0.000000046 0.000004022 -0.000000068 32 1 0.000000640 -0.000001829 -0.000002361 33 1 -0.000000211 -0.000001612 0.000001654 34 1 0.000000030 -0.000003173 0.000000780 35 1 0.000000408 0.000002197 -0.000002564 36 1 0.000000613 0.000001340 -0.000003174 37 1 0.000000906 0.000000734 -0.000004416 38 1 -0.000000533 0.000001467 0.000001911 39 1 -0.000000285 0.000002607 0.000000487 40 1 0.000000387 -0.000002938 -0.000001007 41 1 -0.000000243 0.000002763 0.000000242 42 1 -0.000000322 -0.000004150 0.000002989 43 1 0.000000576 -0.000003389 -0.000001691 44 1 -0.000001365 0.000000428 0.000006170 45 1 0.000000407 -0.000001560 -0.000001405 46 1 -0.000000081 0.000002841 -0.000000555 47 1 0.000000163 0.000000404 -0.000000723 48 1 -0.000000322 0.000004855 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000066 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= 1.82D-11 DEPred=-1.18D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-8.68868103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32390 0.67610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 -0.00000 0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.657036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564553 2.599840 2 9 0 -3.557521 -0.954964 1.730058 3 9 0 -6.923280 -0.957160 -1.512506 4 8 0 -0.782782 0.322838 -1.210378 5 7 0 -2.190309 1.985950 0.815409 6 7 0 1.565142 -1.041408 0.233791 7 7 0 -1.982454 2.729213 -0.292473 8 7 0 -3.806086 3.454695 0.810833 9 7 0 8.666802 0.761351 -1.745553 10 6 0 -1.503948 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272754 12 6 0 -1.380800 0.813993 1.059566 13 6 0 -2.968589 -0.394119 -0.487055 14 6 0 -0.774474 -2.470793 -0.935636 15 6 0 0.493390 -1.361061 0.887093 16 6 0 -3.929601 -0.772992 0.443072 17 6 0 -3.407210 -0.213511 -1.795957 18 6 0 2.658290 -0.932641 1.062050 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733964 -0.399599 -2.159410 21 6 0 -3.286104 2.421694 1.449398 22 6 0 2.398953 -1.179843 2.382895 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572923 0.480648 25 6 0 -2.976473 3.597023 -0.247315 26 6 0 5.120963 -0.529037 1.253717 27 6 0 4.036775 -0.265055 -0.881355 28 6 0 6.332990 -0.185540 0.687570 29 6 0 5.244108 0.079064 -1.459189 30 6 0 6.400924 0.121006 -0.675744 31 6 0 7.650911 0.474440 -1.265730 32 1 0 -1.516425 -1.984726 1.025781 33 1 0 -0.338446 1.115716 1.144994 34 1 0 -1.705063 0.377084 1.998843 35 1 0 -0.101383 -2.047759 -1.676946 36 1 0 -1.756112 -2.607122 -1.386233 37 1 0 -0.393853 -3.444483 -0.632682 38 1 0 -1.026627 1.258999 -1.300814 39 1 0 -2.679436 0.074234 -2.539687 40 1 0 -5.971772 -1.258454 0.891822 41 1 0 -5.066952 -0.258617 -3.176643 42 1 0 -3.653567 1.968081 2.354596 43 1 0 3.073659 -1.158544 3.221167 44 1 0 -3.098456 4.356339 -1.001381 45 1 0 5.086126 -0.769508 2.306674 46 1 0 3.136945 -0.299086 -1.476892 47 1 0 7.227884 -0.155302 1.291827 48 1 0 5.297880 0.316000 -2.511872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433269 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858661 7 N 5.852335 4.488277 6.284074 2.841198 1.350203 8 N 7.008613 4.511303 5.880414 4.799395 2.183568 9 N 9.328523 12.824184 15.686244 9.474879 11.222077 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543430 2.883901 6.361731 2.398230 1.445131 13 C 4.970082 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921463 4.310584 5.664620 19 C 6.520855 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399155 5.780881 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029224 5.791423 23 C 7.462253 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110273 6.665806 25 C 6.972065 4.996820 6.157807 4.057100 2.083985 26 C 4.692451 8.701977 12.365236 6.453809 7.744156 27 C 4.963108 8.060322 11.000008 4.866416 6.835394 28 C 6.063483 9.975019 13.459733 7.382063 8.796495 29 C 6.277298 9.418556 12.211550 6.036948 8.005034 30 C 6.748448 10.301273 13.393917 7.206400 8.916885 31 C 8.171240 11.689607 14.646413 8.435237 10.171795 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236946 3.872010 7.397240 2.524651 2.072518 34 H 3.184646 2.297434 6.429586 3.339557 2.055341 35 H 4.386743 4.974613 6.910480 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909481 4.667874 7.042321 3.831149 5.900324 38 H 5.131472 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180636 2.589067 4.749569 5.408294 42 H 5.648134 2.990562 5.848293 4.863874 2.123803 43 H 2.442527 6.799809 11.062866 6.058484 6.586720 44 H 7.925306 5.990112 6.566871 4.655659 3.121571 45 H 4.421452 8.664844 12.603460 6.928706 7.922306 46 H 4.892314 7.451885 10.081789 3.977698 6.233432 47 H 6.760436 10.823885 14.448623 8.405975 9.670279 48 H 7.097882 9.900881 12.327872 6.218390 8.362566 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926600 13.013921 0.000000 10 C 3.206094 2.955353 4.401926 10.343953 0.000000 11 C 2.479771 4.452520 5.824830 10.010089 1.553492 12 C 3.578126 2.420345 3.594050 10.431959 1.543457 13 C 4.636088 3.281087 4.147202 11.760156 1.526418 14 C 2.980688 5.377076 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074046 4.245450 12.876865 2.557954 17 C 5.434112 3.598613 4.517764 12.113408 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389745 19 C 6.826810 4.960226 4.705507 14.159719 3.846174 20 C 6.768904 4.565713 4.953675 13.457326 3.829719 21 C 6.083203 2.197313 1.321075 12.483446 3.520755 22 C 2.309340 6.452522 7.902711 7.752306 4.739245 23 C 7.345144 5.140579 5.021292 14.397192 4.310287 24 C 2.448479 6.838359 8.750749 5.378756 5.505762 25 C 6.509437 1.320305 1.352107 12.076904 4.057656 26 C 3.734519 7.966519 9.785625 4.820135 6.773410 27 C 2.820505 6.748596 8.843671 4.820529 5.594314 28 C 4.865265 8.865827 10.773457 3.501910 7.877762 29 C 4.201956 7.785096 9.922394 3.501764 6.885886 30 C 5.056011 8.788098 10.840039 2.586259 7.930627 31 C 6.448484 9.941477 12.019019 1.159561 9.250394 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017800 2.715225 4.196071 9.464424 2.150590 34 H 3.977658 3.295389 3.911184 11.033754 2.194109 35 H 2.727812 5.317392 7.084552 9.207435 2.809683 36 H 4.013310 5.451974 6.765732 10.959601 2.750763 37 H 3.219193 6.383880 7.831075 10.051019 3.485416 38 H 3.790006 2.022842 4.123777 9.716378 1.926985 39 H 5.191654 3.547488 4.891099 11.394731 2.708173 40 H 7.568697 5.763567 5.187536 15.010769 4.704404 41 H 7.498566 5.172977 5.592713 13.845734 4.699414 42 H 6.386686 3.221632 2.148601 13.040664 3.915748 43 H 3.348696 7.281800 8.626853 7.722536 5.747003 44 H 7.239507 2.096557 2.144254 12.324733 4.891243 45 H 4.094888 8.304303 9.957554 5.620081 7.044951 46 H 2.438861 6.064791 8.217679 5.637022 4.838475 47 H 5.828488 9.780632 11.619464 3.483735 8.844218 48 H 4.828515 7.984522 10.186951 3.483564 7.229472 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473601 6.137140 4.769679 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148080 6.641862 8.275828 6.581782 4.716048 27 C 5.193603 5.855052 7.017639 5.293047 4.109041 28 C 7.334702 7.787169 9.377773 7.640237 5.960083 29 C 6.551965 7.125563 8.283559 6.557378 5.490749 30 C 7.512258 8.002922 9.385560 7.633564 6.287920 31 C 8.883958 9.332422 10.683376 8.931432 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944617 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329693 7.130499 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212139 7.011159 45 H 6.334655 6.773764 8.533714 6.910396 4.843385 46 H 4.539677 5.299300 6.185981 4.506492 3.701973 47 H 8.272093 8.666194 10.353237 8.623272 6.853545 48 H 7.011937 7.589989 8.540414 6.864708 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836477 4.138224 4.804112 22 C 6.631669 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525718 4.135698 7.347302 5.119577 4.766328 26 C 9.090069 9.062549 2.502876 10.450988 10.430042 27 C 8.091678 7.500138 2.474412 9.379053 8.864389 28 C 10.282297 10.051874 3.768529 11.633158 11.429286 29 C 9.407525 8.662812 3.750553 10.676345 10.014058 30 C 10.429320 9.877564 4.258804 11.740256 11.245356 31 C 11.772185 11.092180 5.685482 13.067071 12.447801 32 H 2.762475 3.830728 4.305397 3.980666 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557933 3.782476 4.044920 5.573190 4.940649 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065720 4.017385 5.210510 43 H 7.544012 8.250230 2.210283 8.889644 9.512392 44 H 5.393263 4.648678 8.085245 5.858488 5.160898 45 H 9.206322 9.448676 2.733147 10.574220 10.794300 46 H 7.338046 6.552488 2.660212 8.576803 7.901086 47 H 11.206757 11.074431 4.640932 12.568358 12.452170 48 H 9.750076 8.750514 4.615134 10.960476 10.063509 21 22 23 24 25 21 C 0.000000 22 C 6.794289 0.000000 23 C 4.761453 8.800994 0.000000 24 C 7.896171 2.531850 9.738077 0.000000 25 C 2.087128 7.657131 5.202362 8.122377 0.000000 26 C 8.912007 3.017934 11.033317 1.399095 9.211185 27 C 8.140982 3.764920 9.692036 1.398718 8.031394 28 C 9.995250 4.397659 12.129704 2.417545 10.091971 29 C 9.311945 4.943821 10.918203 2.418290 9.023449 30 C 10.180762 5.202235 12.081998 2.792497 10.010086 31 C 11.435997 6.605465 13.346902 4.219195 11.123353 32 H 4.767363 4.221348 4.829374 5.677517 5.908337 33 H 3.238353 3.780918 6.088336 4.661792 3.880025 34 H 2.642350 4.406185 5.187507 5.937284 4.126708 35 H 6.316050 4.846366 5.701783 4.825975 6.494117 36 H 5.972493 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692767 5.909633 5.329514 7.510076 38 H 3.744431 5.590372 5.040451 5.599360 3.221509 39 H 4.668128 7.182935 3.363000 7.318871 4.213460 40 H 4.589901 8.502853 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740754 5.274186 42 H 1.077115 6.822260 4.895849 8.238258 3.143541 43 H 7.510250 1.076282 9.768348 2.937915 8.440965 44 H 3.128000 8.504361 5.727430 8.732397 1.077059 45 H 9.000719 2.719390 11.276758 2.156605 9.518138 46 H 7.564481 4.027197 8.791906 2.139454 7.352918 47 H 10.826342 5.055560 13.115510 3.397028 10.980792 48 H 9.685576 5.882182 11.069372 3.398071 9.184674 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060073 7.492604 8.367420 33 H 5.702821 5.015493 6.812529 6.246705 7.051499 34 H 6.926102 6.455740 8.163716 7.767739 8.539673 35 H 6.178041 4.575516 7.103516 5.757175 6.927188 36 H 7.653883 6.268789 8.694727 7.498266 8.630452 37 H 6.517017 5.459035 7.590401 6.699634 7.673562 38 H 6.893153 5.304406 7.759144 6.382746 7.540176 39 H 8.694830 6.926230 9.576350 7.996877 9.269811 40 H 11.122579 10.212835 12.353138 11.537425 12.547660 41 H 11.112822 9.388623 12.037282 10.458568 11.743542 42 H 9.189118 8.637108 10.351250 9.863162 10.662431 43 H 2.908366 4.307738 4.241354 5.305493 5.281464 44 H 9.824012 8.501954 10.603462 9.386323 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318824 0.000000 34 H 9.909650 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970893 2.478217 4.894754 4.821677 1.768294 38 H 8.713003 4.021778 2.544818 3.482210 3.454301 39 H 10.416295 4.278373 4.487960 4.651814 3.448700 40 H 13.900915 4.516141 6.118426 4.701626 6.456240 41 H 12.881499 5.765940 6.551649 6.204198 5.486984 42 H 11.963651 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596218 5.166083 5.904499 44 H 11.431882 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834554 5.859143 6.894177 6.664338 46 H 4.584628 5.546045 4.577586 5.998581 3.685736 47 H 2.667700 8.937590 7.673747 8.976683 8.131000 48 H 2.667345 8.015178 6.766120 8.330155 5.952856 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337564 4.233711 43 H 6.830314 5.665802 6.565453 8.234396 9.341073 44 H 7.102098 8.264602 3.738403 4.569288 6.585292 45 H 7.989406 6.769452 7.382043 9.192555 11.158763 46 H 5.410846 4.803410 4.449041 5.924457 9.460440 47 H 9.689974 8.521345 8.766925 10.624884 13.251712 48 H 7.718193 7.075903 6.508094 7.981027 11.877251 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392853 7.468755 0.000000 44 H 5.468507 4.156261 9.291871 0.000000 45 H 11.550445 9.158544 2.244476 10.208082 0.000000 46 H 8.378229 8.119815 4.776446 7.796110 4.282053 47 H 13.082083 11.137514 4.688970 11.499870 2.448325 48 H 10.402011 10.321835 6.323700 9.439512 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193361680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795198441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3093 1173. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 4 cycles NFock= 4 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 0.000000675 -0.000003257 -0.000002066 2 9 0.000000411 -0.000003344 -0.000000803 3 9 0.000000127 0.000000005 -0.000000526 4 8 -0.000000250 0.000001396 0.000000629 5 7 -0.000000407 -0.000001710 0.000002823 6 7 0.000000311 0.000000150 -0.000001420 7 7 -0.000000974 -0.000000267 0.000004054 8 7 -0.000001071 -0.000002079 0.000004951 9 7 -0.000000397 0.000004841 0.000000369 10 6 0.000000026 -0.000000278 0.000000045 11 6 0.000000464 -0.000000603 -0.000001835 12 6 -0.000000207 -0.000001768 0.000001349 13 6 0.000000072 -0.000000226 -0.000000122 14 6 0.000000604 0.000001014 -0.000003090 15 6 0.000000331 -0.000001074 -0.000001678 16 6 0.000000201 -0.000001736 -0.000000575 17 6 -0.000000126 0.000001399 0.000000147 18 6 0.000000449 -0.000000657 -0.000001270 19 6 0.000000253 -0.000001704 -0.000000719 20 6 -0.000000132 0.000001491 0.000000028 21 6 -0.000000506 -0.000002964 0.000003695 22 6 0.000000519 -0.000002471 -0.000001692 23 6 0.000000103 -0.000000068 -0.000000371 24 6 0.000000126 0.000000498 -0.000001040 25 6 -0.000000981 -0.000000544 0.000005230 26 6 0.000000198 -0.000000207 -0.000001042 27 6 -0.000000008 0.000002341 -0.000000528 28 6 0.000000127 0.000000905 -0.000000663 29 6 -0.000000237 0.000003467 -0.000000237 30 6 -0.000000153 0.000002747 -0.000000271 31 6 -0.000000250 0.000003902 0.000000072 32 1 0.000000645 -0.000001815 -0.000002383 33 1 -0.000000267 -0.000001640 0.000001650 34 1 0.000000047 -0.000003165 0.000000785 35 1 0.000000418 0.000002200 -0.000002595 36 1 0.000000601 0.000001331 -0.000003189 37 1 0.000000916 0.000000718 -0.000004424 38 1 -0.000000501 0.000001423 0.000001893 39 1 -0.000000271 0.000002600 0.000000465 40 1 0.000000423 -0.000002921 -0.000001018 41 1 -0.000000232 0.000002756 0.000000237 42 1 -0.000000421 -0.000004223 0.000003141 43 1 0.000000586 -0.000003406 -0.000001697 44 1 -0.000001393 0.000000431 0.000006218 45 1 0.000000411 -0.000001625 -0.000001338 46 1 -0.000000064 0.000002891 -0.000000547 47 1 0.000000139 0.000000352 -0.000000725 48 1 -0.000000335 0.000004897 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000030 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= -1.32D-11 DEPred=-2.66D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.74471132D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65417 0.34583 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 -0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 0.00000 -0.00000 2.49502 R13 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-0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 0.00000 -0.00000 0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00000 0.00000 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00231 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D106 0.00045 0.00000 -0.00000 0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 -0.00000 0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 -0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 -0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.701381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564554 2.599842 2 9 0 -3.557522 -0.954960 1.730059 3 9 0 -6.923279 -0.957161 -1.512506 4 8 0 -0.782781 0.322836 -1.210378 5 7 0 -2.190308 1.985951 0.815406 6 7 0 1.565141 -1.041408 0.233793 7 7 0 -1.982453 2.729212 -0.292477 8 7 0 -3.806085 3.454696 0.810827 9 7 0 8.666799 0.761356 -1.745554 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863045 -1.543067 0.272757 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470795 -0.935632 15 6 0 0.493389 -1.361061 0.887095 16 6 0 -3.929601 -0.772991 0.443072 17 6 0 -3.407209 -0.213514 -1.795957 18 6 0 2.658290 -0.932642 1.062051 19 6 0 -5.260553 -0.968898 0.133983 20 6 0 -4.733963 -0.399603 -2.159410 21 6 0 -3.286103 2.421696 1.449394 22 6 0 2.398954 -1.179843 2.382896 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572924 0.480649 25 6 0 -2.976470 3.597023 -0.247320 26 6 0 5.120965 -0.529050 1.253714 27 6 0 4.036771 -0.265040 -0.881351 28 6 0 6.332992 -0.185552 0.687567 29 6 0 5.244103 0.079080 -1.459186 30 6 0 6.400922 0.121008 -0.675744 31 6 0 7.650909 0.474444 -1.265731 32 1 0 -1.516426 -1.984725 1.025784 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705062 0.377087 1.998842 35 1 0 -0.101383 -2.047762 -1.676942 36 1 0 -1.756112 -2.607125 -1.386229 37 1 0 -0.393854 -3.444485 -0.632677 38 1 0 -1.026626 1.258996 -1.300816 39 1 0 -2.679434 0.074229 -2.539687 40 1 0 -5.971772 -1.258451 0.891823 41 1 0 -5.066951 -0.258622 -3.176644 42 1 0 -3.653567 1.968084 2.354592 43 1 0 3.073660 -1.158544 3.221169 44 1 0 -3.098454 4.356338 -1.001388 45 1 0 5.086131 -0.769534 2.306669 46 1 0 3.136939 -0.299061 -1.476885 47 1 0 7.227888 -0.155325 1.291820 48 1 0 5.297872 0.316027 -2.511866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369692 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666599 3.075635 4.858659 7 N 5.852338 4.488276 6.284074 2.841198 1.350203 8 N 7.008616 4.511301 5.880413 4.799395 2.183568 9 N 9.328523 12.824182 15.686241 9.474876 11.222073 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809208 12 C 3.543433 2.883900 6.361732 2.398230 1.445131 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664620 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399154 5.780880 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029225 5.791425 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110272 6.665805 25 C 6.972067 4.996819 6.157807 4.057100 2.083985 26 C 4.692451 8.701979 12.365237 6.453811 7.744162 27 C 4.963108 8.060319 11.000004 4.866409 6.835383 28 C 6.063483 9.975021 13.459733 7.382064 8.796499 29 C 6.277298 9.418552 12.211546 6.036941 8.005023 30 C 6.748448 10.301272 13.393915 7.206397 8.916881 31 C 8.171240 11.689605 14.646411 8.435234 10.171791 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236949 3.872010 7.397240 2.524651 2.072518 34 H 3.184649 2.297433 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910480 2.510323 5.181337 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909480 4.667874 7.042321 3.831149 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938877 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180636 2.589067 4.749568 5.408294 42 H 5.648137 2.990561 5.848292 4.863873 2.123803 43 H 2.442527 6.799811 11.062867 6.058484 6.586721 44 H 7.925309 5.990112 6.566872 4.655659 3.121571 45 H 4.421452 8.664849 12.603462 6.928710 7.922318 46 H 4.892314 7.451879 10.081784 3.977686 6.233413 47 H 6.760436 10.823888 14.448624 8.405978 9.670287 48 H 7.097881 9.900876 12.327866 6.218381 8.362549 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926594 13.013916 0.000000 10 C 3.206093 2.955353 4.401926 10.343950 0.000000 11 C 2.479771 4.452520 5.824830 10.010088 1.553492 12 C 3.578125 2.420345 3.594050 10.431955 1.543457 13 C 4.636088 3.281086 4.147201 11.760153 1.526418 14 C 2.980688 5.377076 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074045 4.245449 12.876863 2.557954 17 C 5.434111 3.598613 4.517764 12.113405 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389745 19 C 6.826809 4.960225 4.705505 14.159717 3.846174 20 C 6.768903 4.565713 4.953674 13.457323 3.829718 21 C 6.083202 2.197313 1.321075 12.483441 3.520755 22 C 2.309340 6.452524 7.902713 7.752306 4.739245 23 C 7.345144 5.140579 5.021291 14.397189 4.310287 24 C 2.448478 6.838358 8.750748 5.378756 5.505761 25 C 6.509435 1.320305 1.352107 12.076897 4.057656 26 C 3.734519 7.966525 9.785633 4.820135 6.773412 27 C 2.820505 6.748583 8.843659 4.820529 5.594309 28 C 4.865264 8.865831 10.773462 3.501910 7.877763 29 C 4.201956 7.785083 9.922382 3.501764 6.885881 30 C 5.056011 8.788094 10.840035 2.586259 7.930625 31 C 6.448484 9.941472 12.019014 1.159561 9.250392 32 H 3.318607 4.916930 5.905595 10.905015 2.132831 33 H 3.017799 2.715225 4.196072 9.464420 2.150590 34 H 3.977657 3.295389 3.911184 11.033751 2.194109 35 H 2.727813 5.317392 7.084551 9.207435 2.809683 36 H 4.013311 5.451974 6.765731 10.959601 2.750763 37 H 3.219194 6.383880 7.831074 10.051021 3.485416 38 H 3.790005 2.022842 4.123776 9.716374 1.926985 39 H 5.191653 3.547488 4.891098 11.394727 2.708173 40 H 7.568697 5.763566 5.187534 15.010767 4.704404 41 H 7.498565 5.172978 5.592713 13.845730 4.699414 42 H 6.386685 3.221632 2.148601 13.040659 3.915747 43 H 3.348696 7.281802 8.626855 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324725 4.891244 45 H 4.094887 8.304317 9.957569 5.620082 7.044956 46 H 2.438862 6.064770 8.217658 5.637022 4.838466 47 H 5.828488 9.780641 11.619474 3.483735 8.844221 48 H 4.828515 7.984503 10.186932 3.483564 7.229464 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573062 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793228 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544059 6.993839 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157063 26 C 6.148079 6.641867 8.275830 6.581779 4.716048 27 C 5.193603 5.855044 7.017635 5.293050 4.109041 28 C 7.334702 7.787171 9.377773 7.640234 5.960083 29 C 6.551965 7.125555 8.283554 6.557381 5.490749 30 C 7.512257 8.002919 9.385558 7.633564 6.287920 31 C 8.883957 9.332419 10.683373 8.931432 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587574 5.716965 3.413997 5.323645 6.974720 42 H 4.944616 2.859107 3.758211 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011159 45 H 6.334654 6.773774 8.533718 6.910391 4.843385 46 H 4.539677 5.299286 6.185974 4.506500 3.701973 47 H 8.272093 8.666200 10.353239 8.623268 6.853545 48 H 7.011937 7.589977 8.540407 6.864713 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182260 6.836478 4.138223 4.804112 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083485 25 C 4.525718 4.135699 7.347302 5.119577 4.766328 26 C 9.090071 9.062550 2.502876 10.450990 10.430043 27 C 8.091674 7.500133 2.474412 9.379049 8.864385 28 C 10.282298 10.051874 3.768529 11.633158 11.429286 29 C 9.407521 8.662807 3.750553 10.676341 10.014053 30 C 10.429318 9.877561 4.258804 11.740254 11.245353 31 C 11.772183 11.092177 5.685482 13.067069 12.447798 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202745 35 H 4.557933 3.782475 4.044919 5.573190 4.940649 36 H 3.381485 2.936558 5.318356 4.156433 3.786629 37 H 4.560222 4.568666 4.300818 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544013 8.250230 2.210283 8.889645 9.512392 44 H 5.393263 4.648679 8.085245 5.858488 5.160899 45 H 9.206325 9.448679 2.733147 10.574223 10.794303 46 H 7.338040 6.552480 2.660212 8.576798 7.901079 47 H 11.206759 11.074432 4.640932 12.568360 12.452171 48 H 9.750071 8.750507 4.615134 10.960470 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896170 2.531850 9.738076 0.000000 25 C 2.087128 7.657133 5.202363 8.122375 0.000000 26 C 8.912014 3.017935 11.033318 1.399095 9.211191 27 C 8.140971 3.764920 9.692033 1.398718 8.031381 28 C 9.995254 4.397660 12.129704 2.417545 10.091976 29 C 9.311934 4.943820 10.918199 2.418290 9.023435 30 C 10.180758 5.202235 12.081996 2.792497 10.010081 31 C 11.435992 6.605466 13.346899 4.219195 11.123347 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780920 6.088336 4.661790 3.880025 34 H 2.642350 4.406186 5.187507 5.937283 4.126708 35 H 6.316049 4.846365 5.701783 4.825975 6.494117 36 H 5.972492 5.788610 4.296802 6.344105 6.424783 37 H 6.863833 4.692766 5.909633 5.329514 7.510076 38 H 3.744431 5.590373 5.040450 5.599359 3.221509 39 H 4.668128 7.182935 3.363000 7.318870 4.213461 40 H 4.589900 8.502854 2.156405 9.959575 5.817655 41 H 5.635224 9.353976 2.137014 9.740753 5.274187 42 H 1.077115 6.822261 4.895848 8.238257 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440966 44 H 3.128000 8.504362 5.727431 8.732395 1.077059 45 H 9.000732 2.719391 11.276760 2.156605 9.518153 46 H 7.564463 4.027197 8.791900 2.139454 7.352896 47 H 10.826351 5.055561 13.115511 3.397028 10.980802 48 H 9.685559 5.882182 11.069366 3.398071 9.184653 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702827 5.015483 6.812533 6.246695 7.051496 34 H 6.926106 6.455733 8.163719 7.767732 8.539670 35 H 6.178038 4.575520 7.103514 5.757178 6.927188 36 H 7.653880 6.268792 8.694725 7.498269 8.630452 37 H 6.517013 5.459042 7.590397 6.699641 7.673563 38 H 6.893156 5.304397 7.759146 6.382736 7.540172 39 H 8.694830 6.926225 9.576350 7.996872 9.269808 40 H 11.122581 10.212832 12.353139 11.537421 12.547658 41 H 11.112823 9.388619 12.037281 10.458563 11.743539 42 H 9.189125 8.637098 10.351254 9.863152 10.662428 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824019 8.501940 10.603466 9.386308 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369742 3.318824 0.000000 34 H 9.909647 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970895 2.478217 4.894754 4.821677 1.768294 38 H 8.712999 4.021778 2.544818 3.482210 3.454301 39 H 10.416291 4.278372 4.487961 4.651814 3.448699 40 H 13.900913 4.516141 6.118426 4.701626 6.456240 41 H 12.881495 5.765940 6.551649 6.204198 5.486984 42 H 11.963647 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154723 4.596219 5.166084 5.904498 44 H 11.431875 6.842611 4.767203 5.174685 7.102909 45 H 4.570296 6.834553 5.859155 6.894187 6.664333 46 H 4.584629 5.546045 4.577568 5.998569 3.685744 47 H 2.667700 8.937590 7.673754 8.976689 8.130996 48 H 2.667345 8.015179 6.766106 8.330145 5.952861 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608895 2.381229 0.000000 40 H 4.977974 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337564 4.233710 43 H 6.830314 5.665801 6.565454 8.234396 9.341074 44 H 7.102098 8.264602 3.738403 4.569289 6.585291 45 H 7.989401 6.769442 7.382051 9.192558 11.158766 46 H 5.410852 4.803423 4.449024 5.924449 9.460434 47 H 9.689971 8.521339 8.766930 10.624885 13.251714 48 H 7.718197 7.075913 6.508080 7.981019 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468508 4.156261 9.291873 0.000000 45 H 11.550447 9.158557 2.244478 10.208097 0.000000 46 H 8.378223 8.119799 4.776445 7.796086 4.282053 47 H 13.082083 11.137523 4.688971 11.499880 2.448325 48 H 10.402005 10.321820 6.323699 9.439489 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194227785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796064537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000644 -0.000003212 -0.000002026 2 9 0.000000406 -0.000003344 -0.000000819 3 9 0.000000117 0.000000002 -0.000000527 4 8 -0.000000222 0.000001386 0.000000636 5 7 -0.000000513 -0.000001749 0.000002919 6 7 0.000000278 0.000000140 -0.000001398 7 7 -0.000000762 -0.000000078 0.000004075 8 7 -0.000000822 -0.000002010 0.000005166 9 7 -0.000000350 0.000004845 0.000000349 10 6 0.000000014 -0.000000297 0.000000026 11 6 0.000000450 -0.000000608 -0.000001838 12 6 -0.000000175 -0.000001806 0.000001343 13 6 0.000000043 -0.000000224 -0.000000123 14 6 0.000000606 0.000001011 -0.000003091 15 6 0.000000438 -0.000001079 -0.000001732 16 6 0.000000225 -0.000001740 -0.000000558 17 6 -0.000000129 0.000001402 0.000000146 18 6 0.000000344 -0.000000616 -0.000001326 19 6 0.000000264 -0.000001710 -0.000000695 20 6 -0.000000112 0.000001498 0.000000021 21 6 -0.000000655 -0.000002979 0.000003604 22 6 0.000000530 -0.000002532 -0.000001663 23 6 0.000000092 -0.000000065 -0.000000392 24 6 0.000000157 0.000000504 -0.000001006 25 6 -0.000001261 -0.000000725 0.000005043 26 6 0.000000274 -0.000000182 -0.000001031 27 6 0.000000001 0.000002348 -0.000000611 28 6 0.000000116 0.000000949 -0.000000786 29 6 -0.000000095 0.000003453 -0.000000175 30 6 -0.000000065 0.000002764 -0.000000307 31 6 -0.000000502 0.000003842 0.000000185 32 1 0.000000641 -0.000001807 -0.000002381 33 1 -0.000000253 -0.000001633 0.000001649 34 1 0.000000040 -0.000003169 0.000000784 35 1 0.000000418 0.000002200 -0.000002592 36 1 0.000000603 0.000001331 -0.000003188 37 1 0.000000914 0.000000723 -0.000004425 38 1 -0.000000505 0.000001421 0.000001905 39 1 -0.000000276 0.000002601 0.000000469 40 1 0.000000419 -0.000002926 -0.000001014 41 1 -0.000000237 0.000002759 0.000000238 42 1 -0.000000399 -0.000004209 0.000003094 43 1 0.000000603 -0.000003410 -0.000001680 44 1 -0.000001373 0.000000431 0.000006226 45 1 0.000000393 -0.000001603 -0.000001326 46 1 -0.000000075 0.000002863 -0.000000547 47 1 0.000000106 0.000000373 -0.000000720 48 1 -0.000000353 0.000004862 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000024 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= 4.64D-11 DEPred=-4.70D-12 R=-9.87D+00 Trust test=-9.87D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.12866046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 -0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20753 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 -0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 -0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 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0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.741006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564553 2.599838 2 9 0 -3.557521 -0.954969 1.730056 3 9 0 -6.923281 -0.957158 -1.512507 4 8 0 -0.782783 0.322842 -1.210377 5 7 0 -2.190310 1.985949 0.815413 6 7 0 1.565142 -1.041407 0.233789 7 7 0 -1.982455 2.729214 -0.292468 8 7 0 -3.806087 3.454694 0.810839 9 7 0 8.666805 0.761345 -1.745552 10 6 0 -1.503948 -0.181640 -0.113382 11 6 0 -0.863044 -1.543066 0.272752 12 6 0 -1.380801 0.813991 1.059568 13 6 0 -2.968590 -0.394118 -0.487055 14 6 0 -0.774473 -2.470790 -0.935640 15 6 0 0.493390 -1.361061 0.887090 16 6 0 -3.929601 -0.772994 0.443071 17 6 0 -3.407211 -0.213506 -1.795957 18 6 0 2.658290 -0.932641 1.062048 19 6 0 -5.260554 -0.968902 0.133981 20 6 0 -4.733965 -0.399595 -2.159410 21 6 0 -3.286105 2.421691 1.449403 22 6 0 2.398953 -1.179842 2.382893 23 6 0 -5.637169 -0.774497 -1.182766 24 6 0 3.955672 -0.572923 0.480647 25 6 0 -2.976475 3.597023 -0.247309 26 6 0 5.120960 -0.529020 1.253720 27 6 0 4.036780 -0.265072 -0.881360 28 6 0 6.332987 -0.185525 0.687574 29 6 0 5.244114 0.079045 -1.459193 30 6 0 6.400926 0.121003 -0.675745 31 6 0 7.650914 0.474435 -1.265730 32 1 0 -1.516424 -1.984728 1.025778 33 1 0 -0.338447 1.115715 1.144997 34 1 0 -1.705064 0.377081 1.998843 35 1 0 -0.101382 -2.047754 -1.676950 36 1 0 -1.756111 -2.607119 -1.386238 37 1 0 -0.393852 -3.444480 -0.632689 38 1 0 -1.026628 1.259002 -1.300811 39 1 0 -2.679437 0.074241 -2.539686 40 1 0 -5.971771 -1.258459 0.891820 41 1 0 -5.066953 -0.258610 -3.176642 42 1 0 -3.653568 1.968077 2.354600 43 1 0 3.073658 -1.158544 3.221166 44 1 0 -3.098458 4.356340 -1.001374 45 1 0 5.086120 -0.769476 2.306681 46 1 0 3.136953 -0.299116 -1.476900 47 1 0 7.227879 -0.155273 1.291834 48 1 0 5.297888 0.315967 -2.511880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723983 4.673602 0.000000 4 O 4.518750 4.240062 6.279761 0.000000 5 N 4.941241 3.369694 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666601 3.075637 4.858662 7 N 5.852332 4.488279 6.284075 2.841197 1.350203 8 N 7.008610 4.511305 5.880414 4.799394 2.183568 9 N 9.328523 12.824186 15.686247 9.474883 11.222083 10 C 3.786704 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809208 12 C 3.543427 2.883901 6.361731 2.398230 1.445130 13 C 4.970081 2.361562 4.124093 2.411427 2.822563 14 C 3.954065 4.141136 6.358592 2.807121 4.993326 15 C 1.743286 4.157569 7.805652 2.977165 4.290671 16 C 5.210122 1.351995 3.580547 3.719840 3.282612 17 C 6.196996 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251643 9.921463 4.310584 5.664619 19 C 6.520854 2.334088 2.340026 4.850395 4.315309 20 C 7.351498 4.101269 2.349992 4.127278 4.583730 21 C 5.785899 3.399157 5.780880 4.212627 1.338873 22 C 1.710329 5.996361 10.105828 5.029223 5.791421 23 C 7.462252 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066702 5.110275 6.665807 25 C 6.972061 4.996821 6.157806 4.057099 2.083985 26 C 4.692450 8.701975 12.365235 6.453806 7.744149 27 C 4.963109 8.060326 11.000012 4.866424 6.835406 28 C 6.063483 9.975018 13.459733 7.382062 8.796490 29 C 6.277298 9.418560 12.211554 6.036955 8.005047 30 C 6.748449 10.301275 13.393920 7.206403 8.916889 31 C 8.171240 11.689608 14.646416 8.435240 10.171800 32 H 2.788484 2.392172 6.060766 3.295981 4.032945 33 H 3.236942 3.872011 7.397240 2.524652 2.072517 34 H 3.184643 2.297434 6.429585 3.339557 2.055341 35 H 4.386744 4.974612 6.910481 2.510323 5.181337 36 H 4.820733 3.960551 5.425676 3.092404 5.111953 37 H 3.909483 4.667873 7.042321 3.831149 5.900324 38 H 5.131469 4.526947 6.302912 0.971615 2.522105 39 H 6.390485 4.478951 4.486545 2.329412 3.892373 40 H 6.938875 2.573587 2.603255 5.817675 4.983119 41 H 8.298855 5.180637 2.589067 4.749569 5.408293 42 H 5.648131 2.990565 5.848293 4.863874 2.123803 43 H 2.442527 6.799808 11.062866 6.058483 6.586717 44 H 7.925303 5.990114 6.566870 4.655658 3.121571 45 H 4.421452 8.664839 12.603457 6.928699 7.922290 46 H 4.892315 7.451892 10.081795 3.977712 6.233454 47 H 6.760436 10.823882 14.448622 8.405971 9.670268 48 H 7.097882 9.900888 12.327878 6.218402 8.362585 6 7 8 9 10 6 N 0.000000 7 N 5.203843 0.000000 8 N 7.028373 2.251498 0.000000 9 N 7.589554 10.926606 13.013928 0.000000 10 C 3.206095 2.955353 4.401926 10.343956 0.000000 11 C 2.479772 4.452520 5.824830 10.010089 1.553492 12 C 3.578127 2.420345 3.594050 10.431963 1.543457 13 C 4.636089 3.281087 4.147202 11.760158 1.526418 14 C 2.980688 5.377075 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505274 4.074047 4.245451 12.876867 2.557954 17 C 5.434113 3.598613 4.517763 12.113411 2.540567 18 C 1.375797 6.064686 7.816648 6.845032 4.389746 19 C 6.826810 4.960227 4.705508 14.159722 3.846174 20 C 6.768905 4.565712 4.953673 13.457329 3.829719 21 C 6.083204 2.197313 1.321075 12.483451 3.520755 22 C 2.309340 6.452520 7.902708 7.752306 4.739244 23 C 7.345145 5.140580 5.021293 14.397195 4.310287 24 C 2.448479 6.838360 8.750750 5.378756 5.505763 25 C 6.509437 1.320305 1.352107 12.076910 4.057655 26 C 3.734520 7.966510 9.785616 4.820135 6.773407 27 C 2.820505 6.748610 8.843685 4.820528 5.594320 28 C 4.865265 8.865820 10.773450 3.501910 7.877760 29 C 4.201956 7.785110 9.922409 3.501764 6.885892 30 C 5.056012 8.788103 10.840044 2.586259 7.930629 31 C 6.448484 9.941482 12.019025 1.159561 9.250396 32 H 3.318607 4.916930 5.905596 10.905015 2.132831 33 H 3.017802 2.715225 4.196072 9.464429 2.150590 34 H 3.977659 3.295388 3.911184 11.033758 2.194109 35 H 2.727812 5.317392 7.084552 9.207434 2.809683 36 H 4.013310 5.451973 6.765731 10.959600 2.750762 37 H 3.219192 6.383879 7.831075 10.051017 3.485416 38 H 3.790007 2.022841 4.123776 9.716383 1.926985 39 H 5.191655 3.547486 4.891097 11.394734 2.708173 40 H 7.568697 5.763568 5.187538 15.010772 4.704404 41 H 7.498567 5.172977 5.592711 13.845738 4.699414 42 H 6.386687 3.221632 2.148601 13.040669 3.915748 43 H 3.348696 7.281797 8.626850 7.722536 5.747002 44 H 7.239508 2.096557 2.144253 12.324740 4.891243 45 H 4.094889 8.304286 9.957535 5.620081 7.044946 46 H 2.438861 6.064817 8.217703 5.637022 4.838486 47 H 5.828489 9.780620 11.619451 3.483735 8.844215 48 H 4.828515 7.984545 10.186975 3.483564 7.229480 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483951 17 C 3.538371 3.649125 1.392204 3.573064 4.871376 18 C 3.659973 4.400566 5.861016 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712427 4.803991 2.431738 4.633038 6.126240 21 C 4.793228 2.523263 3.432123 5.994423 5.376801 22 C 3.901955 4.473600 6.137139 4.769679 2.429287 23 C 5.049901 5.066362 2.783885 5.155996 6.497085 24 C 4.919799 5.544062 6.993841 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148080 6.641857 8.275827 6.581785 4.716049 27 C 5.193603 5.855063 7.017644 5.293042 4.109041 28 C 7.334703 7.787165 9.377772 7.640239 5.960083 29 C 6.551966 7.125574 8.283564 6.557374 5.490750 30 C 7.512259 8.002925 9.385562 7.633563 6.287921 31 C 8.883958 9.332426 10.683378 8.931431 7.696352 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427934 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560763 4.885664 40 H 5.153964 5.039861 3.415769 5.641034 6.465977 41 H 5.587575 5.716964 3.413997 5.323647 6.974721 42 H 4.944617 2.859107 3.758213 6.230442 5.516702 43 H 4.933419 5.329691 7.130499 5.814563 3.485213 44 H 6.436106 4.443655 4.779984 7.212138 7.011159 45 H 6.334656 6.773753 8.533710 6.910403 4.843386 46 H 4.539677 5.299319 6.185990 4.506483 3.701973 47 H 8.272094 8.666187 10.353235 8.623277 6.853546 48 H 7.011937 7.590004 8.540421 6.864701 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410690 4.182259 6.836477 4.138224 4.804111 22 C 6.631668 7.218596 1.368574 7.985621 8.492339 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887900 7.715189 1.466500 9.231240 9.083487 25 C 4.525718 4.135696 7.347302 5.119577 4.766325 26 C 9.090067 9.062548 2.502876 10.450987 10.430041 27 C 8.091682 7.500143 2.474412 9.379057 8.864394 28 C 10.282296 10.051874 3.768529 11.633157 11.429286 29 C 9.407530 8.662818 3.750553 10.676349 10.014063 30 C 10.429322 9.877566 4.258804 11.740258 11.245358 31 C 11.772187 11.092183 5.685482 13.067073 12.447804 32 H 2.762474 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630850 5.440120 5.704020 34 H 2.948163 4.200786 4.651001 4.234488 5.202744 35 H 4.557933 3.782477 4.044920 5.573190 4.940650 36 H 3.381485 2.936559 5.318356 4.156433 3.786631 37 H 4.560221 4.568667 4.300819 5.513715 5.517136 38 H 3.949353 2.842644 4.895408 4.994829 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353149 4.695436 7.065721 4.017386 5.210510 43 H 7.544011 8.250229 2.210283 8.889643 9.512391 44 H 5.393264 4.648676 8.085245 5.858489 5.160896 45 H 9.206317 9.448672 2.733147 10.574216 10.794298 46 H 7.338054 6.552496 2.660213 8.576810 7.901093 47 H 11.206754 11.074429 4.640932 12.568356 12.452168 48 H 9.750083 8.750522 4.615134 10.960482 10.063516 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761453 8.800993 0.000000 24 C 7.896173 2.531850 9.738078 0.000000 25 C 2.087128 7.657129 5.202361 8.122378 0.000000 26 C 8.911999 3.017933 11.033316 1.399095 9.211176 27 C 8.140995 3.764921 9.692041 1.398718 8.031410 28 C 9.995244 4.397659 12.129704 2.417546 10.091965 29 C 9.311958 4.943821 10.918208 2.418290 9.023464 30 C 10.180766 5.202235 12.082000 2.792497 10.010091 31 C 11.436002 6.605465 13.346904 4.219195 11.123359 32 H 4.767364 4.221348 4.829375 5.677517 5.908336 33 H 3.238353 3.780916 6.088336 4.661793 3.880025 34 H 2.642349 4.406184 5.187506 5.937285 4.126707 35 H 6.316050 4.846366 5.701784 4.825975 6.494116 36 H 5.972493 5.788611 4.296803 6.344105 6.424782 37 H 6.863833 4.692769 5.909634 5.329513 7.510075 38 H 3.744431 5.590370 5.040451 5.599362 3.221508 39 H 4.668126 7.182935 3.363000 7.318873 4.213457 40 H 4.589903 8.502853 2.156405 9.959576 5.817656 41 H 5.635222 9.353975 2.137014 9.740756 5.274183 42 H 1.077115 6.822258 4.895849 8.238259 3.143541 43 H 7.510248 1.076282 9.768348 2.937915 8.440962 44 H 3.128000 8.504358 5.727429 8.732398 1.077059 45 H 9.000702 2.719389 11.276755 2.156605 9.518120 46 H 7.564504 4.027198 8.791912 2.139454 7.352944 47 H 10.826331 5.055560 13.115508 3.397028 10.980780 48 H 9.685597 5.882183 11.069378 3.398071 9.184699 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708986 2.447013 2.446722 1.426698 32 H 6.798964 6.118208 8.060073 7.492604 8.367420 33 H 5.702814 5.015506 6.812525 6.246717 7.051503 34 H 6.926097 6.455749 8.163714 7.767748 8.539676 35 H 6.178044 4.575511 7.103519 5.757171 6.927187 36 H 7.653886 6.268785 8.694730 7.498263 8.630452 37 H 6.517024 5.459027 7.590405 6.699627 7.673560 38 H 6.893147 5.304417 7.759141 6.382757 7.540179 39 H 8.694828 6.926236 9.576350 7.996883 9.269814 40 H 11.122578 10.212839 12.353137 11.537429 12.547662 41 H 11.112822 9.388627 12.037282 10.458573 11.743545 42 H 9.189111 8.637120 10.351245 9.863174 10.662435 43 H 2.908365 4.307739 4.241354 5.305494 5.281464 44 H 9.824002 8.501969 10.603455 9.386339 10.405884 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369750 3.318823 0.000000 34 H 9.909653 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719788 4.512962 1.770743 37 H 8.970891 2.478217 4.894754 4.821677 1.768294 38 H 8.713007 4.021778 2.544818 3.482209 3.454301 39 H 10.416298 4.278373 4.487960 4.651813 3.448702 40 H 13.900917 4.516141 6.118426 4.701626 6.456240 41 H 12.881502 5.765941 6.551649 6.204197 5.486986 42 H 11.963656 4.685917 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596215 5.166082 5.904499 44 H 11.431888 6.842610 4.767203 5.174685 7.102907 45 H 4.570295 6.834555 5.859128 6.894167 6.664344 46 H 4.584628 5.546044 4.577608 5.998597 3.685725 47 H 2.667699 8.937591 7.673738 8.976677 8.131004 48 H 2.667345 8.015178 6.766138 8.330168 5.952849 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061480 4.608897 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436521 6.201560 4.705967 2.493339 4.286114 42 H 6.206982 6.988950 4.556932 5.337563 4.233713 43 H 6.830315 5.665803 6.565451 8.234396 9.341072 44 H 7.102096 8.264601 3.738402 4.569284 6.585293 45 H 7.989412 6.769464 7.382033 9.192552 11.158759 46 H 5.410838 4.803394 4.449061 5.924466 9.460446 47 H 9.689979 8.521353 8.766919 10.624883 13.251710 48 H 7.718187 7.075891 6.508111 7.981035 11.877256 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392853 7.468753 0.000000 44 H 5.468504 4.156261 9.291868 0.000000 45 H 11.550443 9.158529 2.244473 10.208063 0.000000 46 H 8.378236 8.119836 4.776447 7.796137 4.282053 47 H 13.082082 11.137504 4.688969 11.499857 2.448324 48 H 10.402019 10.321854 6.323701 9.439538 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4192647392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3794484155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000681 -0.000003286 -0.000001997 2 9 0.000000399 -0.000003340 -0.000000824 3 9 0.000000093 -0.000000000 -0.000000538 4 8 -0.000000246 0.000001369 0.000000629 5 7 -0.000000580 -0.000001664 0.000003036 6 7 0.000000276 0.000000116 -0.000001411 7 7 -0.000001018 -0.000000395 0.000003786 8 7 -0.000001170 -0.000002415 0.000004943 9 7 -0.000000466 0.000004829 0.000000405 10 6 0.000000002 -0.000000274 0.000000034 11 6 0.000000459 -0.000000657 -0.000001874 12 6 -0.000000153 -0.000001829 0.000001345 13 6 0.000000042 -0.000000217 -0.000000113 14 6 0.000000600 0.000001043 -0.000003077 15 6 0.000000463 -0.000001005 -0.000001739 16 6 0.000000286 -0.000001711 -0.000000574 17 6 -0.000000124 0.000001392 0.000000157 18 6 0.000000352 -0.000000668 -0.000001362 19 6 0.000000237 -0.000001712 -0.000000693 20 6 -0.000000075 0.000001504 0.000000007 21 6 -0.000000486 -0.000002820 0.000003732 22 6 0.000000510 -0.000002457 -0.000001648 23 6 0.000000102 -0.000000068 -0.000000369 24 6 0.000000193 0.000000500 -0.000000974 25 6 -0.000000804 -0.000000254 0.000005373 26 6 0.000000197 -0.000000218 -0.000001021 27 6 -0.000000070 0.000002335 -0.000000527 28 6 0.000000068 0.000000867 -0.000000586 29 6 -0.000000271 0.000003488 -0.000000302 30 6 -0.000000191 0.000002739 -0.000000222 31 6 -0.000000025 0.000003948 -0.000000043 32 1 0.000000629 -0.000001818 -0.000002374 33 1 -0.000000249 -0.000001627 0.000001646 34 1 0.000000047 -0.000003149 0.000000787 35 1 0.000000411 0.000002196 -0.000002584 36 1 0.000000606 0.000001331 -0.000003186 37 1 0.000000917 0.000000718 -0.000004423 38 1 -0.000000507 0.000001437 0.000001894 39 1 -0.000000279 0.000002597 0.000000466 40 1 0.000000417 -0.000002923 -0.000001009 41 1 -0.000000235 0.000002753 0.000000239 42 1 -0.000000379 -0.000004198 0.000003050 43 1 0.000000589 -0.000003413 -0.000001687 44 1 -0.000001400 0.000000433 0.000006195 45 1 0.000000407 -0.000001631 -0.000001373 46 1 -0.000000078 0.000002901 -0.000000545 47 1 0.000000162 0.000000341 -0.000000722 48 1 -0.000000339 0.000004915 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000048 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= -7.73D-11 DEPred=-3.74D-12 R= 2.07D+01 Trust test= 2.07D+01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.93923123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 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 0.000429 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-3.912705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564560 2.599854 2 9 0 -3.557524 -0.954935 1.730067 3 9 0 -6.923277 -0.957166 -1.512504 4 8 0 -0.782776 0.322817 -1.210382 5 7 0 -2.190299 1.985956 0.815386 6 7 0 1.565138 -1.041410 0.233804 7 7 0 -1.982442 2.729206 -0.292504 8 7 0 -3.806070 3.454708 0.810795 9 7 0 8.666779 0.761394 -1.745557 10 6 0 -1.503945 -0.181647 -0.113381 11 6 0 -0.863047 -1.543071 0.272771 12 6 0 -1.380794 0.813998 1.059556 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774479 -2.470812 -0.935608 15 6 0 0.493387 -1.361064 0.887108 16 6 0 -3.929601 -0.772981 0.443077 17 6 0 -3.407204 -0.213535 -1.795959 18 6 0 2.658289 -0.932647 1.062060 19 6 0 -5.260554 -0.968888 0.133988 20 6 0 -4.733958 -0.399624 -2.159412 21 6 0 -3.286092 2.421711 1.449371 22 6 0 2.398956 -1.179851 2.382905 23 6 0 -5.637166 -0.774505 -1.182763 24 6 0 3.955666 -0.572924 0.480654 25 6 0 -2.976455 3.597023 -0.247353 26 6 0 5.120978 -0.529130 1.253699 27 6 0 4.036746 -0.264954 -0.881327 28 6 0 6.333001 -0.185623 0.687549 29 6 0 5.244074 0.079177 -1.459164 30 6 0 6.400910 0.121027 -0.675743 31 6 0 7.650892 0.474472 -1.265732 32 1 0 -1.516430 -1.984720 1.025803 33 1 0 -0.338439 1.115720 1.144980 34 1 0 -1.705058 0.377102 1.998838 35 1 0 -0.101387 -2.047787 -1.676923 36 1 0 -1.756117 -2.607144 -1.386203 37 1 0 -0.393860 -3.444499 -0.632644 38 1 0 -1.026619 1.258977 -1.300830 39 1 0 -2.679427 0.074195 -2.539692 40 1 0 -5.971774 -1.258428 0.891831 41 1 0 -5.066943 -0.258657 -3.176648 42 1 0 -3.653558 1.968107 2.354572 43 1 0 3.073664 -1.158549 3.221176 44 1 0 -3.098436 4.356332 -1.001427 45 1 0 5.086160 -0.769690 2.306637 46 1 0 3.136900 -0.298915 -1.476844 47 1 0 7.227911 -0.155458 1.291785 48 1 0 5.297827 0.316193 -2.511830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518761 4.240061 6.279760 0.000000 5 N 4.941263 3.369686 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666595 3.075628 4.858651 7 N 5.852353 4.488271 6.284074 2.841198 1.350203 8 N 7.008632 4.511295 5.880419 4.799396 2.183568 9 N 9.328522 12.824170 15.686224 9.474854 11.222038 10 C 3.786715 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344831 2.384895 3.809207 12 C 3.543447 2.883898 6.361733 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822563 14 C 3.954058 4.141141 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977166 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282608 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251645 9.921461 4.310581 5.664618 19 C 6.520863 2.334089 2.340026 4.850394 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785920 3.399148 5.780884 4.212628 1.338873 22 C 1.710330 5.996369 10.105832 5.029229 5.791435 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110264 6.665793 25 C 6.972083 4.996814 6.157812 4.057102 2.083985 26 C 4.692452 8.701990 12.365240 6.453822 7.744194 27 C 4.963106 8.060297 10.999984 4.866369 6.835314 28 C 6.063484 9.975027 13.459733 7.382069 8.796518 29 C 6.277296 9.418530 12.211523 6.036901 8.004954 30 C 6.748448 10.301263 13.393903 7.206379 8.916855 31 C 8.171240 11.689595 14.646396 8.435214 10.171759 32 H 2.788484 2.392177 6.060764 3.295982 4.032944 33 H 3.236966 3.872009 7.397241 2.524651 2.072518 34 H 3.184663 2.297432 6.429588 3.339557 2.055341 35 H 4.386739 4.974615 6.910476 2.510322 5.181336 36 H 4.820727 3.960556 5.425673 3.092406 5.111954 37 H 3.909469 4.667880 7.042320 3.831149 5.900324 38 H 5.131484 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892380 40 H 6.938884 2.573587 2.603256 5.817674 4.983114 41 H 8.298859 5.180636 2.589067 4.749568 5.408299 42 H 5.648151 2.990553 5.848296 4.863874 2.123803 43 H 2.442528 6.799818 11.062871 6.058489 6.586732 44 H 7.925325 5.990107 6.566877 4.655661 3.121571 45 H 4.421454 8.664873 12.603474 6.928738 7.922390 46 H 4.892309 7.451843 10.081752 3.977614 6.233298 47 H 6.760439 10.823903 14.448630 8.405992 9.670331 48 H 7.097879 9.900843 12.327834 6.218323 8.362446 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028362 2.251498 0.000000 9 N 7.589551 10.926553 13.013872 0.000000 10 C 3.206087 2.955353 4.401927 10.343933 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578116 2.420345 3.594050 10.431929 1.543457 13 C 4.636083 3.281086 4.147204 11.760136 1.526418 14 C 2.980691 5.377076 6.881297 10.012019 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505270 4.074042 4.245448 12.876848 2.557954 17 C 5.434105 3.598617 4.517772 12.113385 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389743 19 C 6.826807 4.960223 4.705506 14.159703 3.846174 20 C 6.768898 4.565716 4.953683 13.457303 3.829718 21 C 6.083193 2.197313 1.321075 12.483403 3.520755 22 C 2.309341 6.452534 7.902722 7.752306 4.739250 23 C 7.345139 5.140579 5.021297 14.397172 4.310287 24 C 2.448477 6.838346 8.750735 5.378755 5.505754 25 C 6.509426 1.320305 1.352107 12.076850 4.057657 26 C 3.734516 7.966560 9.785669 4.820135 6.773422 27 C 2.820505 6.748505 8.843581 4.820529 5.594276 28 C 4.865262 8.865851 10.773484 3.501910 7.877767 29 C 4.201955 7.785004 9.922300 3.501764 6.885849 30 C 5.056009 8.788063 10.840003 2.586259 7.930611 31 C 6.448482 9.941435 12.018975 1.159561 9.250375 32 H 3.318608 4.916930 5.905595 10.905014 2.132831 33 H 3.017789 2.715225 4.196071 9.464391 2.150590 34 H 3.977649 3.295389 3.911184 11.033729 2.194109 35 H 2.727816 5.317391 7.084552 9.207440 2.809682 36 H 4.013313 5.451975 6.765734 10.959605 2.750764 37 H 3.219199 6.383880 7.831076 10.051034 3.485416 38 H 3.789997 2.022843 4.123778 9.716344 1.926985 39 H 5.191646 3.547495 4.891109 11.394704 2.708173 40 H 7.568695 5.763562 5.187532 15.010755 4.704403 41 H 7.498559 5.172983 5.592725 13.845709 4.699414 42 H 6.386676 3.221632 2.148601 13.040626 3.915747 43 H 3.348696 7.281813 8.626866 7.722536 5.747008 44 H 7.239498 2.096557 2.144253 12.324674 4.891246 45 H 4.094883 8.304393 9.957652 5.620082 7.044981 46 H 2.438863 6.064639 8.217531 5.637023 4.838411 47 H 5.828485 9.780689 11.619527 3.483735 8.844234 48 H 4.828515 7.984382 10.186808 3.483564 7.229419 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483952 17 C 3.538368 3.649128 1.392205 3.573058 4.871374 18 C 3.659972 4.400564 5.861013 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712424 4.803993 2.431738 4.633033 6.126238 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473611 6.137144 4.769675 2.429288 23 C 5.049899 5.066364 2.783885 5.155993 6.497084 24 C 4.919797 5.544050 6.993833 5.289806 3.574038 25 C 5.581898 3.464011 3.998347 6.491611 6.157064 26 C 6.148076 6.641891 8.275837 6.581762 4.716046 27 C 5.193601 5.854989 7.017607 5.293074 4.109040 28 C 7.334699 7.787185 9.377776 7.640222 5.960081 29 C 6.551963 7.125502 8.283526 6.557403 5.490748 30 C 7.512254 8.002898 9.385544 7.633568 6.287918 31 C 8.883954 9.332395 10.683358 8.931437 7.696349 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893259 4.193753 3.015016 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718163 3.897223 2.125150 3.560755 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587572 5.716967 3.413997 5.323640 6.974718 42 H 4.944615 2.859106 3.758213 6.230440 5.516701 43 H 4.933420 5.329703 7.130504 5.814558 3.485213 44 H 6.436109 4.443656 4.779987 7.212142 7.011161 45 H 6.334650 6.773830 8.533738 6.910358 4.843382 46 H 4.539676 5.299194 6.185929 4.506546 3.701971 47 H 8.272089 8.666232 10.353250 8.623247 6.853543 48 H 7.011935 7.589900 8.540366 6.864748 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410687 4.182267 6.836475 4.138223 4.804119 22 C 6.631675 7.218599 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715179 1.466500 9.231234 9.083477 25 C 4.525717 4.135707 7.347299 5.119577 4.766337 26 C 9.090079 9.062554 2.502876 10.450997 10.430046 27 C 8.091651 7.500105 2.474411 9.379028 8.864360 28 C 10.282302 10.051874 3.768529 11.633161 11.429285 29 C 9.407497 8.662778 3.750552 10.676319 10.014026 30 C 10.429307 9.877545 4.258803 11.740243 11.245338 31 C 11.772170 11.092159 5.685481 13.067056 12.447780 32 H 2.762476 3.830726 4.305398 3.980667 4.796937 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948164 4.200790 4.650998 4.234490 5.202747 35 H 4.557933 3.782470 4.044919 5.573189 4.940643 36 H 3.381487 2.936555 5.318356 4.156434 3.786626 37 H 4.560225 4.568662 4.300817 5.513718 5.517131 38 H 3.949350 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353145 4.695441 7.065718 4.017383 5.210515 43 H 7.544018 8.250233 2.210283 8.889650 9.512395 44 H 5.393262 4.648688 8.085243 5.858488 5.160909 45 H 9.206346 9.448694 2.733146 10.574241 10.794316 46 H 7.338002 6.552436 2.660210 8.576764 7.901041 47 H 11.206771 11.074439 4.640932 12.568370 12.452176 48 H 9.750035 8.750465 4.615133 10.960438 10.063464 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896158 2.531850 9.738071 0.000000 25 C 2.087129 7.657142 5.202367 8.122361 0.000000 26 C 8.912047 3.017937 11.033322 1.399094 9.211227 27 C 8.140901 3.764917 9.692010 1.398718 8.031299 28 C 9.995274 4.397662 12.129704 2.417545 10.091997 29 C 9.311862 4.943818 10.918175 2.418290 9.023349 30 C 10.180730 5.202235 12.081983 2.792497 10.010047 31 C 11.435959 6.605465 13.346884 4.219194 11.123306 32 H 4.767363 4.221349 4.829373 5.677517 5.908337 33 H 3.238353 3.780931 6.088336 4.661779 3.880024 34 H 2.642350 4.406193 5.187509 5.937274 4.126708 35 H 6.316049 4.846363 5.701780 4.825976 6.494118 36 H 5.972494 5.788607 4.296800 6.344106 6.424787 37 H 6.863833 4.692758 5.909633 5.329517 7.510078 38 H 3.744432 5.590380 5.040450 5.599349 3.221511 39 H 4.668136 7.182936 3.363000 7.318860 4.213473 40 H 4.589898 8.502859 2.156405 9.959571 5.817653 41 H 5.635232 9.353977 2.137014 9.740745 5.274198 42 H 1.077115 6.822270 4.895852 8.238246 3.143541 43 H 7.510263 1.076282 9.768353 2.937915 8.440977 44 H 3.128000 8.504372 5.727435 8.732381 1.077059 45 H 9.000808 2.719396 11.276775 2.156605 9.518235 46 H 7.564348 4.027192 8.791865 2.139453 7.352760 47 H 10.826398 5.055564 13.115518 3.397027 10.980854 48 H 9.685452 5.882179 11.069332 3.398071 9.184521 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702857 5.015418 6.812550 6.246634 7.051472 34 H 6.926128 6.455686 8.163732 7.767687 8.539652 35 H 6.178022 4.575545 7.103501 5.757200 6.927191 36 H 7.653865 6.268813 8.694713 7.498288 8.630455 37 H 6.516985 5.459085 7.590377 6.699681 7.673573 38 H 6.893176 5.304338 7.759157 6.382678 7.540148 39 H 8.694833 6.926194 9.576348 7.996839 9.269790 40 H 11.122588 10.212813 12.353142 11.537401 12.547649 41 H 11.112824 9.388593 12.037278 10.458535 11.743523 42 H 9.189156 8.637035 10.351274 9.863087 10.662403 43 H 2.908372 4.307734 4.241359 5.305490 5.281464 44 H 9.824057 8.501854 10.603489 9.386215 10.405837 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369716 3.318824 0.000000 34 H 9.909626 2.561363 1.772647 0.000000 35 H 8.162641 3.051402 4.245834 4.686477 0.000000 36 H 9.899631 2.502526 4.719790 4.512963 1.770743 37 H 8.970907 2.478218 4.894753 4.821677 1.768294 38 H 8.712972 4.021778 2.544818 3.482210 3.454300 39 H 10.416270 4.278370 4.487962 4.651817 3.448691 40 H 13.900902 4.516142 6.118426 4.701627 6.456240 41 H 12.881476 5.765937 6.551651 6.204201 5.486977 42 H 11.963617 4.685914 3.630385 2.540570 6.708076 43 H 6.614388 5.154724 4.596230 5.166093 5.904495 44 H 11.431830 6.842612 4.767202 5.174685 7.102911 45 H 4.570296 6.834547 5.859223 6.894237 6.664302 46 H 4.584629 5.546049 4.577459 5.998493 3.685795 47 H 2.667699 8.937586 7.673793 8.976718 8.130974 48 H 2.667345 8.015182 6.766017 8.330079 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061473 4.608889 2.381231 0.000000 40 H 4.977976 6.181914 5.966545 4.938703 0.000000 41 H 4.436514 6.201553 4.705967 2.493339 4.286115 42 H 6.206981 6.988948 4.556933 5.337570 4.233707 43 H 6.830311 5.665793 6.565461 8.234398 9.341080 44 H 7.102103 8.264605 3.738405 4.569302 6.585289 45 H 7.989372 6.769386 7.382097 9.192572 11.158784 46 H 5.410892 4.803503 4.448920 5.924400 9.460404 47 H 9.689951 8.521303 8.766957 10.624891 13.251725 48 H 7.718229 7.075976 6.507993 7.980972 11.877216 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392855 7.468768 0.000000 44 H 5.468521 4.156261 9.291884 0.000000 45 H 11.550457 9.158630 2.244490 10.208183 0.000000 46 H 8.378186 8.119696 4.776439 7.795945 4.282052 47 H 13.082086 11.137567 4.688978 11.499935 2.448326 48 H 10.401966 10.321723 6.323695 9.439346 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199258913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801095669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2386 900. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003277 -0.000002113 2 9 0.000000398 -0.000003336 -0.000000849 3 9 0.000000154 0.000000005 -0.000000491 4 8 -0.000000217 0.000001418 0.000000631 5 7 -0.000000416 -0.000001789 0.000002794 6 7 0.000000401 0.000000198 -0.000001385 7 7 -0.000000569 0.000000110 0.000004281 8 7 -0.000000731 -0.000001858 0.000005279 9 7 -0.000000353 0.000004819 0.000000331 10 6 0.000000037 -0.000000334 -0.000000009 11 6 0.000000371 -0.000000478 -0.000001785 12 6 -0.000000267 -0.000001751 0.000001327 13 6 -0.000000010 -0.000000217 -0.000000237 14 6 0.000000621 0.000000933 -0.000003162 15 6 0.000000368 -0.000001097 -0.000001624 16 6 0.000000150 -0.000001789 -0.000000470 17 6 -0.000000081 0.000001404 0.000000219 18 6 0.000000291 -0.000000702 -0.000001288 19 6 0.000000384 -0.000001700 -0.000000619 20 6 -0.000000162 0.000001482 0.000000047 21 6 -0.000000691 -0.000003044 0.000003568 22 6 0.000000563 -0.000002458 -0.000001654 23 6 0.000000037 -0.000000048 -0.000000536 24 6 0.000000219 0.000000486 -0.000000945 25 6 -0.000001487 -0.000001007 0.000004880 26 6 0.000000302 -0.000000168 -0.000001070 27 6 -0.000000009 0.000002365 -0.000000706 28 6 0.000000059 0.000000915 -0.000000684 29 6 -0.000000136 0.000003436 -0.000000157 30 6 -0.000000057 0.000002751 -0.000000356 31 6 -0.000000484 0.000003900 0.000000203 32 1 0.000000672 -0.000001813 -0.000002385 33 1 -0.000000252 -0.000001643 0.000001660 34 1 0.000000035 -0.000003201 0.000000765 35 1 0.000000426 0.000002205 -0.000002589 36 1 0.000000607 0.000001339 -0.000003180 37 1 0.000000906 0.000000725 -0.000004417 38 1 -0.000000512 0.000001404 0.000001913 39 1 -0.000000278 0.000002602 0.000000483 40 1 0.000000394 -0.000002929 -0.000001021 41 1 -0.000000243 0.000002763 0.000000232 42 1 -0.000000410 -0.000004181 0.000003146 43 1 0.000000583 -0.000003379 -0.000001710 44 1 -0.000001355 0.000000434 0.000006230 45 1 0.000000406 -0.000001598 -0.000001340 46 1 -0.000000066 0.000002860 -0.000000538 47 1 0.000000109 0.000000378 -0.000000731 48 1 -0.000000348 0.000004866 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000046 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= -5.00D-12 DEPred=-3.91D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.68500510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Quartic linear search produced a step of -0.52782. Iteration 1 RMS(Cart)= 0.00003264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 -0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 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D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00001 -0.00000 -0.00001 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00001 -0.00000 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.762663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564566 2.599843 2 9 0 -3.557521 -0.954950 1.730063 3 9 0 -6.923282 -0.957161 -1.512498 4 8 0 -0.782781 0.322828 -1.210383 5 7 0 -2.190301 1.985953 0.815397 6 7 0 1.565139 -1.041407 0.233796 7 7 0 -1.982446 2.729210 -0.292489 8 7 0 -3.806075 3.454702 0.810815 9 7 0 8.666792 0.761376 -1.745550 10 6 0 -1.503947 -0.181644 -0.113384 11 6 0 -0.863046 -1.543069 0.272759 12 6 0 -1.380795 0.813995 1.059560 13 6 0 -2.968589 -0.394121 -0.487054 14 6 0 -0.774477 -2.470801 -0.935627 15 6 0 0.493388 -1.361064 0.887097 16 6 0 -3.929600 -0.772986 0.443076 17 6 0 -3.407210 -0.213521 -1.795957 18 6 0 2.658289 -0.932646 1.062053 19 6 0 -5.260554 -0.968893 0.133989 20 6 0 -4.733965 -0.399610 -2.159408 21 6 0 -3.286095 2.421703 1.449385 22 6 0 2.398954 -1.179856 2.382897 23 6 0 -5.637169 -0.774500 -1.182760 24 6 0 3.955669 -0.572924 0.480651 25 6 0 -2.976463 3.597022 -0.247335 26 6 0 5.120967 -0.529072 1.253712 27 6 0 4.036763 -0.265015 -0.881343 28 6 0 6.332992 -0.185569 0.687565 29 6 0 5.244094 0.079111 -1.459177 30 6 0 6.400917 0.121018 -0.675741 31 6 0 7.650903 0.474459 -1.265727 32 1 0 -1.516428 -1.984725 1.025787 33 1 0 -0.338440 1.115716 1.144984 34 1 0 -1.705057 0.377092 1.998838 35 1 0 -0.101383 -2.047772 -1.676938 36 1 0 -1.756114 -2.607130 -1.386224 37 1 0 -0.393858 -3.444491 -0.632669 38 1 0 -1.026624 1.258988 -1.300824 39 1 0 -2.679436 0.074216 -2.539689 40 1 0 -5.971772 -1.258440 0.891831 41 1 0 -5.066953 -0.258635 -3.176642 42 1 0 -3.653558 1.968095 2.354585 43 1 0 3.073661 -1.158560 3.221169 44 1 0 -3.098445 4.356335 -1.001405 45 1 0 5.086138 -0.769578 2.306661 46 1 0 3.136928 -0.299019 -1.476873 47 1 0 7.227893 -0.155359 1.291814 48 1 0 5.297859 0.316079 -2.511853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518760 4.240061 6.279761 0.000000 5 N 4.941257 3.369691 6.040044 2.975044 0.000000 6 N 2.557699 5.337409 8.666598 3.075633 4.858652 7 N 5.852348 4.488275 6.284076 2.841197 1.350203 8 N 7.008626 4.511300 5.880416 4.799394 2.183568 9 N 9.328522 12.824175 15.686238 9.474870 11.222054 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141140 6.358592 2.807120 4.993326 15 C 1.743285 4.157569 7.805651 2.977167 4.290670 16 C 5.210127 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251641 9.921462 4.310585 5.664617 19 C 6.520857 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583733 21 C 5.785914 3.399152 5.780883 4.212626 1.338873 22 C 1.710329 5.996363 10.105829 5.029231 5.791430 23 C 7.462255 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625942 11.066700 5.110271 6.665797 25 C 6.972078 4.996817 6.157809 4.057099 2.083985 26 C 4.692451 8.701979 12.365238 6.453816 7.744166 27 C 4.963107 8.060310 11.000000 4.866399 6.835358 28 C 6.063483 9.975019 13.459734 7.382067 8.796498 29 C 6.277297 9.418544 12.211541 6.036930 8.004996 30 C 6.748448 10.301266 13.393913 7.206392 8.916866 31 C 8.171240 11.689599 14.646408 8.435228 10.171774 32 H 2.788483 2.392175 6.060763 3.295982 4.032946 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184657 2.297432 6.429586 3.339557 2.055341 35 H 4.386739 4.974616 6.910483 2.510322 5.181337 36 H 4.820729 3.960557 5.425676 3.092402 5.111953 37 H 3.909472 4.667877 7.042320 3.831149 5.900324 38 H 5.131482 4.526945 6.302911 0.971615 2.522105 39 H 6.390490 4.478951 4.486545 2.329412 3.892377 40 H 6.938877 2.573587 2.603255 5.817675 4.983117 41 H 8.298857 5.180636 2.589067 4.749568 5.408297 42 H 5.648145 2.990559 5.848295 4.863873 2.123803 43 H 2.442527 6.799811 11.062867 6.058491 6.586729 44 H 7.925320 5.990109 6.566873 4.655658 3.121571 45 H 4.421453 8.664852 12.603465 6.928720 7.922334 46 H 4.892312 7.451867 10.081777 3.977666 6.233375 47 H 6.760437 10.823888 14.448626 8.405983 9.670293 48 H 7.097880 9.900865 12.327860 6.218364 8.362512 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926574 13.013893 0.000000 10 C 3.206090 2.955353 4.401926 10.343944 0.000000 11 C 2.479771 4.452520 5.824830 10.010087 1.553492 12 C 3.578118 2.420345 3.594050 10.431941 1.543457 13 C 4.636086 3.281087 4.147202 11.760148 1.526418 14 C 2.980691 5.377075 6.881296 10.012017 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505271 4.074045 4.245449 12.876857 2.557954 17 C 5.434110 3.598616 4.517767 12.113401 2.540567 18 C 1.375796 6.064684 7.816645 6.845032 4.389745 19 C 6.826808 4.960226 4.705507 14.159712 3.846174 20 C 6.768903 4.565715 4.953678 13.457320 3.829718 21 C 6.083194 2.197313 1.321075 12.483420 3.520754 22 C 2.309340 6.452531 7.902718 7.752306 4.739249 23 C 7.345142 5.140581 5.021294 14.397186 4.310287 24 C 2.448478 6.838351 8.750740 5.378755 5.505758 25 C 6.509428 1.320305 1.352107 12.076875 4.057655 26 C 3.734518 7.966531 9.785637 4.820135 6.773414 27 C 2.820504 6.748556 8.843631 4.820529 5.594299 28 C 4.865264 8.865831 10.773461 3.501910 7.877763 29 C 4.201956 7.785054 9.922351 3.501764 6.885870 30 C 5.056010 8.788079 10.840018 2.586259 7.930619 31 C 6.448483 9.941454 12.018994 1.159561 9.250385 32 H 3.318607 4.916931 5.905596 10.905015 2.132831 33 H 3.017790 2.715225 4.196072 9.464404 2.150590 34 H 3.977650 3.295389 3.911184 11.033738 2.194109 35 H 2.727814 5.317391 7.084552 9.207438 2.809683 36 H 4.013312 5.451973 6.765732 10.959604 2.750762 37 H 3.219199 6.383879 7.831074 10.051030 3.485415 38 H 3.790002 2.022841 4.123776 9.716363 1.926985 39 H 5.191652 3.547491 4.891102 11.394723 2.708173 40 H 7.568695 5.763566 5.187535 15.010763 4.704404 41 H 7.498564 5.172981 5.592718 13.845728 4.699414 42 H 6.386677 3.221632 2.148601 13.040640 3.915747 43 H 3.348696 7.281811 8.626863 7.722536 5.747008 44 H 7.239500 2.096557 2.144254 12.324702 4.891243 45 H 4.094886 8.304335 9.957587 5.620082 7.044962 46 H 2.438862 6.064728 8.217617 5.637022 4.838450 47 H 5.828487 9.780649 11.619481 3.483735 8.844223 48 H 4.828515 7.984461 10.186888 3.483564 7.229450 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839037 4.483951 17 C 3.538369 3.649127 1.392204 3.573061 4.871376 18 C 3.659973 4.400563 5.861015 4.259170 2.213808 19 C 4.437005 4.368970 2.443186 4.850227 5.816255 20 C 4.712425 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994423 5.376800 22 C 3.901955 4.473607 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497084 24 C 4.919798 5.544052 6.993838 5.289807 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641869 8.275832 6.581776 4.716048 27 C 5.193602 5.855023 7.017627 5.293059 4.109040 28 C 7.334701 7.787170 9.377774 7.640233 5.960082 29 C 6.551964 7.125535 8.283546 6.557389 5.490749 30 C 7.512257 8.002907 9.385554 7.633567 6.287920 31 C 8.883956 9.332406 10.683369 8.931435 7.696351 32 H 1.090422 2.802208 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015015 35 H 2.153178 4.161132 3.517279 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756099 3.736591 39 H 3.718165 3.897221 2.125150 3.560758 4.885663 40 H 5.153964 5.039861 3.415769 5.641037 6.465976 41 H 5.587573 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758213 6.230442 5.516700 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773786 8.533723 6.910383 4.843384 46 H 4.539676 5.299255 6.185962 4.506514 3.701972 47 H 8.272092 8.666204 10.353242 8.623264 6.853545 48 H 7.011936 7.589949 8.540396 6.864725 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618830 6.743563 0.000000 19 C 1.380345 2.780317 7.973123 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182263 6.836474 4.138224 4.804115 22 C 6.631671 7.218599 1.368574 7.985622 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715186 1.466500 9.231236 9.083484 25 C 4.525717 4.135700 7.347300 5.119576 4.766331 26 C 9.090071 9.062552 2.502876 10.450990 10.430045 27 C 8.091667 7.500127 2.474412 9.379043 8.864381 28 C 10.282298 10.051876 3.768529 11.633158 11.429288 29 C 9.407514 8.662801 3.750553 10.676335 10.014049 30 C 10.429314 9.877558 4.258803 11.740250 11.245351 31 C 11.772178 11.092174 5.685481 13.067065 12.447795 32 H 2.762474 3.830726 4.305397 3.980665 4.796937 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948163 4.200788 4.650997 4.234488 5.202745 35 H 4.557936 3.782477 4.044919 5.573193 4.940651 36 H 3.381489 2.936556 5.318356 4.156437 3.786628 37 H 4.560223 4.568664 4.300820 5.513717 5.517133 38 H 3.949351 2.842645 4.895410 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637886 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695438 7.065716 4.017385 5.210513 43 H 7.544014 8.250233 2.210283 8.889645 9.512394 44 H 5.393262 4.648681 8.085244 5.858488 5.160901 45 H 9.206329 9.448684 2.733147 10.574226 10.794307 46 H 7.338029 6.552470 2.660212 8.576789 7.901071 47 H 11.206760 11.074436 4.640932 12.568361 12.452174 48 H 9.750060 8.750498 4.615133 10.960462 10.063494 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761455 8.800995 0.000000 24 C 7.896162 2.531850 9.738075 0.000000 25 C 2.087128 7.657140 5.202364 8.122368 0.000000 26 C 8.912017 3.017935 11.033319 1.399095 9.211197 27 C 8.140945 3.764919 9.692028 1.398718 8.031353 28 C 9.995252 4.397660 12.129704 2.417545 10.091976 29 C 9.311906 4.943820 10.918194 2.418290 9.023404 30 C 10.180742 5.202235 12.081993 2.792497 10.010064 31 C 11.435974 6.605466 13.346896 4.219194 11.123327 32 H 4.767364 4.221348 4.829372 5.677517 5.908336 33 H 3.238353 3.780927 6.088337 4.661782 3.880025 34 H 2.642349 4.406189 5.187508 5.937276 4.126707 35 H 6.316050 4.846363 5.701786 4.825976 6.494116 36 H 5.972493 5.788608 4.296803 6.344106 6.424782 37 H 6.863833 4.692762 5.909633 5.329518 7.510075 38 H 3.744431 5.590380 5.040450 5.599357 3.221508 39 H 4.668131 7.182938 3.363000 7.318870 4.213464 40 H 4.589900 8.502854 2.156405 9.959572 5.817654 41 H 5.635227 9.353978 2.137014 9.740753 5.274190 42 H 1.077115 6.822265 4.895851 8.238248 3.143541 43 H 7.510259 1.076282 9.768350 2.937915 8.440976 44 H 3.128000 8.504370 5.727432 8.732388 1.077059 45 H 9.000748 2.719392 11.276764 2.156605 9.518173 46 H 7.564425 4.027196 8.791892 2.139454 7.352853 47 H 10.826357 5.055562 13.115513 3.397028 10.980811 48 H 9.685521 5.882181 11.069359 3.398071 9.184608 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060072 7.492605 8.367419 33 H 5.702830 5.015458 6.812531 6.246670 7.051482 34 H 6.926107 6.455715 8.163717 7.767714 8.539659 35 H 6.178034 4.575528 7.103511 5.757185 6.927190 36 H 7.653877 6.268799 8.694723 7.498275 8.630454 37 H 6.517008 5.459058 7.590396 6.699657 7.673571 38 H 6.893162 5.304380 7.759149 6.382719 7.540164 39 H 8.694834 6.926220 9.576352 7.996866 9.269806 40 H 11.122581 10.212826 12.353138 11.537415 12.547655 41 H 11.112825 9.388615 12.037283 10.458559 11.743538 42 H 9.189127 8.637074 10.351252 9.863126 10.662412 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824026 8.501911 10.603468 9.386275 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369727 3.318824 0.000000 34 H 9.909634 2.561364 1.772647 0.000000 35 H 8.162639 3.051402 4.245833 4.686477 0.000000 36 H 9.899630 2.502526 4.719788 4.512963 1.770743 37 H 8.970903 2.478216 4.894753 4.821677 1.768294 38 H 8.712990 4.021778 2.544818 3.482210 3.454301 39 H 10.416288 4.278370 4.487962 4.651815 3.448699 40 H 13.900909 4.516141 6.118426 4.701626 6.456244 41 H 12.881494 5.765937 6.551650 6.204199 5.486985 42 H 11.963629 4.685916 3.630385 2.540571 6.708078 43 H 6.614388 5.154723 4.596228 5.166089 5.904495 44 H 11.431855 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834552 5.859170 6.894196 6.664324 46 H 4.584629 5.546046 4.577531 5.998543 3.685759 47 H 2.667700 8.937589 7.673759 8.976691 8.130990 48 H 2.667345 8.015180 6.766073 8.330120 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061473 4.608892 2.381230 0.000000 40 H 4.977979 6.181912 5.966546 4.938703 0.000000 41 H 4.436516 6.201556 4.705967 2.493339 4.286114 42 H 6.206983 6.988949 4.556932 5.337567 4.233710 43 H 6.830312 5.665795 6.565463 8.234401 9.341074 44 H 7.102096 8.264601 3.738402 4.569292 6.585290 45 H 7.989394 6.769430 7.382065 9.192564 11.158768 46 H 5.410864 4.803449 4.448994 5.924438 9.460426 47 H 9.689966 8.521333 8.766938 10.624890 13.251714 48 H 7.718208 7.075936 6.508053 7.981009 11.877237 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392856 7.468763 0.000000 44 H 5.468511 4.156261 9.291883 0.000000 45 H 11.550451 9.158571 2.244481 10.208118 0.000000 46 H 8.378216 8.119764 4.776443 7.796042 4.282053 47 H 13.082087 11.137527 4.688973 11.499891 2.448325 48 H 10.401998 10.321785 6.323699 9.439441 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195680978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797517756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2509 2063. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000622 -0.000003296 -0.000001978 2 9 0.000000417 -0.000003355 -0.000000780 3 9 0.000000162 0.000000011 -0.000000518 4 8 -0.000000216 0.000001341 0.000000635 5 7 -0.000000540 -0.000001841 0.000003154 6 7 0.000000262 0.000000071 -0.000001318 7 7 -0.000000794 -0.000000145 0.000003707 8 7 -0.000000840 -0.000002382 0.000004999 9 7 -0.000000442 0.000004828 0.000000388 10 6 0.000000070 -0.000000318 -0.000000003 11 6 0.000000434 -0.000000593 -0.000001799 12 6 -0.000000101 -0.000001920 0.000001305 13 6 0.000000088 -0.000000187 -0.000000074 14 6 0.000000615 0.000001015 -0.000003087 15 6 0.000000526 -0.000001007 -0.000001825 16 6 0.000000150 -0.000001740 -0.000000562 17 6 -0.000000167 0.000001403 0.000000071 18 6 0.000000313 -0.000000662 -0.000001465 19 6 0.000000255 -0.000001701 -0.000000732 20 6 -0.000000127 0.000001494 0.000000037 21 6 -0.000000759 -0.000002660 0.000003631 22 6 0.000000519 -0.000002435 -0.000001641 23 6 0.000000071 -0.000000074 -0.000000366 24 6 0.000000160 0.000000514 -0.000001020 25 6 -0.000001219 -0.000000401 0.000005378 26 6 0.000000218 -0.000000247 -0.000001042 27 6 -0.000000028 0.000002396 -0.000000555 28 6 0.000000113 0.000000908 -0.000000655 29 6 -0.000000245 0.000003453 -0.000000221 30 6 -0.000000174 0.000002739 -0.000000280 31 6 -0.000000168 0.000003926 0.000000036 32 1 0.000000642 -0.000001800 -0.000002385 33 1 -0.000000239 -0.000001614 0.000001648 34 1 0.000000027 -0.000003163 0.000000795 35 1 0.000000417 0.000002197 -0.000002588 36 1 0.000000597 0.000001327 -0.000003190 37 1 0.000000913 0.000000726 -0.000004428 38 1 -0.000000526 0.000001456 0.000001911 39 1 -0.000000257 0.000002608 0.000000466 40 1 0.000000429 -0.000002921 -0.000001020 41 1 -0.000000232 0.000002760 0.000000239 42 1 -0.000000359 -0.000004208 0.000003060 43 1 0.000000611 -0.000003393 -0.000001653 44 1 -0.000001355 0.000000392 0.000006227 45 1 0.000000406 -0.000001624 -0.000001332 46 1 -0.000000059 0.000002874 -0.000000535 47 1 0.000000146 0.000000360 -0.000000719 48 1 -0.000000336 0.000004889 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000031 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= 5.46D-12 DEPred=-7.76D-12 R=-7.03D-01 Trust test=-7.03D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.39390939D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 -0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13790 -0.00000 0.00000 -0.00001 -0.00001 3.13789 D5 -2.88941 0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 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0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00001 -0.00001 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.337404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564558 2.599857 2 9 0 -3.557526 -0.954935 1.730066 3 9 0 -6.923276 -0.957165 -1.512506 4 8 0 -0.782775 0.322815 -1.210381 5 7 0 -2.190299 1.985956 0.815386 6 7 0 1.565138 -1.041410 0.233806 7 7 0 -1.982440 2.729206 -0.292505 8 7 0 -3.806070 3.454707 0.810792 9 7 0 8.666777 0.761396 -1.745560 10 6 0 -1.503944 -0.181648 -0.113380 11 6 0 -0.863047 -1.543072 0.272774 12 6 0 -1.380794 0.813998 1.059557 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774479 -2.470814 -0.935605 15 6 0 0.493387 -1.361064 0.887110 16 6 0 -3.929601 -0.772981 0.443076 17 6 0 -3.407202 -0.213535 -1.795960 18 6 0 2.658289 -0.932647 1.062061 19 6 0 -5.260554 -0.968887 0.133987 20 6 0 -4.733956 -0.399624 -2.159413 21 6 0 -3.286093 2.421710 1.449369 22 6 0 2.398956 -1.179849 2.382906 23 6 0 -5.637165 -0.774504 -1.182764 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976455 3.597021 -0.247356 26 6 0 5.120979 -0.529137 1.253697 27 6 0 4.036743 -0.264947 -0.881325 28 6 0 6.333001 -0.185629 0.687547 29 6 0 5.244071 0.079185 -1.459163 30 6 0 6.400908 0.121028 -0.675745 31 6 0 7.650891 0.474474 -1.265734 32 1 0 -1.516430 -1.984720 1.025805 33 1 0 -0.338439 1.115719 1.144981 34 1 0 -1.705059 0.377102 1.998838 35 1 0 -0.101386 -2.047791 -1.676920 36 1 0 -1.756117 -2.607146 -1.386201 37 1 0 -0.393861 -3.444501 -0.632639 38 1 0 -1.026617 1.258975 -1.300829 39 1 0 -2.679425 0.074195 -2.539692 40 1 0 -5.971775 -1.258427 0.891829 41 1 0 -5.066941 -0.258656 -3.176649 42 1 0 -3.653559 1.968108 2.354570 43 1 0 3.073664 -1.158544 3.221178 44 1 0 -3.098435 4.356329 -1.001431 45 1 0 5.086163 -0.769702 2.306633 46 1 0 3.136896 -0.298903 -1.476841 47 1 0 7.227913 -0.155470 1.291781 48 1 0 5.297822 0.316206 -2.511828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433282 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941262 3.369687 6.040043 2.975045 0.000000 6 N 2.557699 5.337411 8.666595 3.075627 4.858650 7 N 5.852352 4.488272 6.284074 2.841199 1.350203 8 N 7.008631 4.511295 5.880416 4.799396 2.183568 9 N 9.328522 12.824170 15.686221 9.474851 11.222036 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119266 6.344832 2.384895 3.809207 12 C 3.543446 2.883898 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141140 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290671 16 C 5.210134 1.351995 3.580547 3.719839 3.282608 17 C 6.197002 3.606263 3.605012 2.741932 3.624602 18 C 2.533484 6.251646 9.921461 4.310579 5.664617 19 C 6.520865 2.334089 2.340026 4.850394 4.315306 20 C 7.351505 4.101269 2.349992 4.127277 4.583733 21 C 5.785919 3.399148 5.780882 4.212627 1.338873 22 C 1.710330 5.996371 10.105832 5.029227 5.791433 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066694 5.110262 6.665792 25 C 6.972082 4.996814 6.157809 4.057101 2.083985 26 C 4.692453 8.701992 12.365240 6.453821 7.744197 27 C 4.963105 8.060296 10.999981 4.866364 6.835308 28 C 6.063484 9.975029 13.459733 7.382067 8.796520 29 C 6.277296 9.418529 12.211519 6.036897 8.004948 30 C 6.748448 10.301263 13.393900 7.206376 8.916853 31 C 8.171240 11.689595 14.646393 8.435211 10.171757 32 H 2.788484 2.392177 6.060766 3.295982 4.032944 33 H 3.236964 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297432 6.429588 3.339557 2.055341 35 H 4.386739 4.974614 6.910476 2.510323 5.181337 36 H 4.820728 3.960554 5.425673 3.092407 5.111954 37 H 3.909469 4.667878 7.042320 3.831150 5.900324 38 H 5.131482 4.526944 6.302910 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892379 40 H 6.938886 2.573587 2.603255 5.817675 4.983114 41 H 8.298860 5.180636 2.589067 4.749568 5.408298 42 H 5.648151 2.990553 5.848295 4.863873 2.123803 43 H 2.442528 6.799819 11.062872 6.058487 6.586730 44 H 7.925323 5.990106 6.566873 4.655661 3.121571 45 H 4.421455 8.664877 12.603476 6.928739 7.922396 46 H 4.892309 7.451840 10.081748 3.977607 6.233288 47 H 6.760439 10.823906 14.448630 8.405992 9.670335 48 H 7.097878 9.900841 12.327829 6.218317 8.362438 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028361 2.251498 0.000000 9 N 7.589551 10.926549 13.013869 0.000000 10 C 3.206087 2.955354 4.401927 10.343931 0.000000 11 C 2.479771 4.452520 5.824830 10.010084 1.553492 12 C 3.578116 2.420345 3.594050 10.431928 1.543457 13 C 4.636083 3.281087 4.147203 11.760133 1.526418 14 C 2.980691 5.377077 6.881297 10.012019 2.539380 15 C 1.295235 4.924584 6.456223 8.845343 2.526131 16 C 5.505270 4.074043 4.245447 12.876847 2.557954 17 C 5.434104 3.598617 4.517770 12.113381 2.540567 18 C 1.375796 6.064683 7.816645 6.845031 4.389743 19 C 6.826807 4.960223 4.705504 14.159701 3.846174 20 C 6.768897 4.565716 4.953681 13.457299 3.829718 21 C 6.083193 2.197313 1.321075 12.483402 3.520755 22 C 2.309340 6.452532 7.902722 7.752306 4.739249 23 C 7.345139 5.140579 5.021294 14.397169 4.310287 24 C 2.448477 6.838344 8.750734 5.378755 5.505753 25 C 6.509426 1.320305 1.352107 12.076847 4.057657 26 C 3.734516 7.966562 9.785672 4.820135 6.773423 27 C 2.820505 6.748498 8.843574 4.820529 5.594273 28 C 4.865261 8.865852 10.773487 3.501910 7.877767 29 C 4.201955 7.784997 9.922293 3.501764 6.885846 30 C 5.056009 8.788060 10.840001 2.586259 7.930609 31 C 6.448482 9.941431 12.018973 1.159561 9.250374 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017789 2.715225 4.196072 9.464390 2.150590 34 H 3.977650 3.295389 3.911184 11.033729 2.194109 35 H 2.727815 5.317393 7.084552 9.207439 2.809682 36 H 4.013313 5.451976 6.765733 10.959604 2.750764 37 H 3.219199 6.383881 7.831075 10.051036 3.485416 38 H 3.789996 2.022843 4.123777 9.716340 1.926985 39 H 5.191645 3.547494 4.891107 11.394700 2.708173 40 H 7.568695 5.763563 5.187531 15.010753 4.704404 41 H 7.498558 5.172982 5.592722 13.845705 4.699414 42 H 6.386676 3.221632 2.148601 13.040625 3.915747 43 H 3.348696 7.281810 8.626864 7.722536 5.747008 44 H 7.239496 2.096557 2.144253 12.324670 4.891245 45 H 4.094882 8.304398 9.957660 5.620083 7.044983 46 H 2.438863 6.064627 8.217520 5.637023 4.838406 47 H 5.828485 9.780692 11.619532 3.483735 8.844235 48 H 4.828515 7.984371 10.186798 3.483564 7.229415 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538369 3.649127 1.392205 3.573059 4.871374 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850225 5.816257 20 C 4.712425 4.803993 2.431738 4.633034 6.126238 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473610 6.137144 4.769675 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919796 5.544049 6.993832 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148076 6.641893 8.275838 6.581761 4.716046 27 C 5.193601 5.854985 7.017604 5.293076 4.109040 28 C 7.334698 7.787187 9.377776 7.640220 5.960081 29 C 6.551962 7.125499 8.283523 6.557404 5.490747 30 C 7.512254 8.002897 9.385542 7.633567 6.287918 31 C 8.883953 9.332394 10.683356 8.931436 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893259 4.193752 3.015016 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718164 3.897222 2.125150 3.560756 4.885660 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716967 3.413997 5.323641 6.974718 42 H 4.944615 2.859107 3.758212 6.230440 5.516701 43 H 4.933421 5.329702 7.130504 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212142 7.011160 45 H 6.334650 6.773834 8.533740 6.910355 4.843381 46 H 4.539675 5.299187 6.185924 4.506549 3.701971 47 H 8.272089 8.666235 10.353251 8.623244 6.853543 48 H 7.011935 7.589894 8.540362 6.864750 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743558 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182265 6.836475 4.138221 4.804117 22 C 6.631676 7.218598 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715177 1.466500 9.231234 9.083476 25 C 4.525715 4.135704 7.347298 5.119575 4.766334 26 C 9.090080 9.062554 2.502876 10.450998 10.430045 27 C 8.091649 7.500101 2.474411 9.379026 8.864357 28 C 10.282303 10.051873 3.768529 11.633162 11.429284 29 C 9.407495 8.662774 3.750552 10.676316 10.014022 30 C 10.429307 9.877543 4.258803 11.740242 11.245335 31 C 11.772169 11.092155 5.685481 13.067054 12.447777 32 H 2.762477 3.830727 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234490 5.202747 35 H 4.557933 3.782471 4.044919 5.573189 4.940644 36 H 3.381486 2.936556 5.318355 4.156434 3.786627 37 H 4.560224 4.568663 4.300818 5.513718 5.517132 38 H 3.949350 2.842645 4.895404 4.994827 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353144 4.695440 7.065718 4.017383 5.210514 43 H 7.544019 8.250232 2.210283 8.889652 9.512395 44 H 5.393260 4.648685 8.085241 5.858486 5.160905 45 H 9.206349 9.448695 2.733146 10.574243 10.794317 46 H 7.337998 6.552431 2.660210 8.576760 7.901036 47 H 11.206772 11.074439 4.640932 12.568371 12.452176 48 H 9.750032 8.750460 4.615133 10.960434 10.063458 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761455 8.800998 0.000000 24 C 7.896158 2.531850 9.738070 0.000000 25 C 2.087128 7.657141 5.202364 8.122360 0.000000 26 C 8.912051 3.017938 11.033323 1.399094 9.211231 27 C 8.140896 3.764917 9.692007 1.398718 8.031292 28 C 9.995277 4.397662 12.129704 2.417545 10.092000 29 C 9.311857 4.943818 10.918172 2.418289 9.023342 30 C 10.180729 5.202235 12.081981 2.792497 10.010044 31 C 11.435957 6.605466 13.346882 4.219194 11.123303 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780929 6.088336 4.661778 3.880025 34 H 2.642350 4.406194 5.187509 5.937275 4.126708 35 H 6.316049 4.846362 5.701780 4.825975 6.494118 36 H 5.972493 5.788607 4.296801 6.344105 6.424786 37 H 6.863833 4.692759 5.909633 5.329518 7.510077 38 H 3.744432 5.590377 5.040449 5.599346 3.221510 39 H 4.668134 7.182935 3.363000 7.318858 4.213470 40 H 4.589897 8.502860 2.156405 9.959572 5.817651 41 H 5.635230 9.353976 2.137014 9.740743 5.274194 42 H 1.077115 6.822270 4.895850 8.238246 3.143541 43 H 7.510262 1.076282 9.768354 2.937915 8.440975 44 H 3.128000 8.504370 5.727432 8.732379 1.077059 45 H 9.000816 2.719397 11.276776 2.156605 9.518242 46 H 7.564339 4.027192 8.791861 2.139453 7.352749 47 H 10.826404 5.055565 13.115518 3.397027 10.980859 48 H 9.685444 5.882179 11.069327 3.398071 9.184511 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492606 8.367419 33 H 5.702860 5.015413 6.812552 6.246630 7.051472 34 H 6.926131 6.455684 8.163735 7.767685 8.539653 35 H 6.178019 4.575545 7.103498 5.757200 6.927190 36 H 7.653863 6.268813 8.694711 7.498288 8.630454 37 H 6.516983 5.459089 7.590376 6.699685 7.673574 38 H 6.893176 5.304332 7.759156 6.382672 7.540145 39 H 8.694832 6.926190 9.576346 7.996834 9.269787 40 H 11.122590 10.212811 12.353144 11.537399 12.547648 41 H 11.112823 9.388590 12.037277 10.458531 11.743520 42 H 9.189160 8.637030 10.351277 9.863083 10.662402 43 H 2.908373 4.307733 4.241360 5.305490 5.281464 44 H 9.824059 8.501846 10.603491 9.386207 10.405834 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369715 3.318823 0.000000 34 H 9.909627 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245835 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970908 2.478217 4.894753 4.821676 1.768294 38 H 8.712968 4.021778 2.544818 3.482210 3.454301 39 H 10.416267 4.278371 4.487962 4.651816 3.448693 40 H 13.900901 4.516143 6.118426 4.701627 6.456240 41 H 12.881472 5.765938 6.551650 6.204200 5.486978 42 H 11.963617 4.685913 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596228 5.166093 5.904495 44 H 11.431826 6.842611 4.767202 5.174685 7.102910 45 H 4.570296 6.834546 5.859228 6.894243 6.664298 46 H 4.584629 5.546049 4.577451 5.998488 3.685799 47 H 2.667699 8.937586 7.673797 8.976723 8.130971 48 H 2.667345 8.015182 6.766011 8.330075 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061475 4.608891 2.381231 0.000000 40 H 4.977975 6.181913 5.966545 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286114 42 H 6.206980 6.988947 4.556933 5.337569 4.233706 43 H 6.830312 5.665794 6.565458 8.234397 9.341082 44 H 7.102102 8.264604 3.738405 4.569298 6.585287 45 H 7.989369 6.769382 7.382099 9.192572 11.158787 46 H 5.410894 4.803510 4.448911 5.924394 9.460400 47 H 9.689948 8.521300 8.766958 10.624890 13.251727 48 H 7.718230 7.075982 6.507984 7.980966 11.877212 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468768 0.000000 44 H 5.468516 4.156261 9.291881 0.000000 45 H 11.550458 9.158637 2.244491 10.208189 0.000000 46 H 8.378181 8.119688 4.776438 7.795932 4.282052 47 H 13.082085 11.137573 4.688978 11.499940 2.448326 48 H 10.401960 10.321717 6.323695 9.439334 4.943841 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900677 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200628214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802464932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2600 2149. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000707 -0.000003291 -0.000002101 2 9 0.000000377 -0.000003326 -0.000000919 3 9 0.000000085 -0.000000004 -0.000000515 4 8 -0.000000248 0.000001424 0.000000625 5 7 -0.000000488 -0.000001617 0.000002740 6 7 0.000000399 0.000000175 -0.000001472 7 7 -0.000000830 -0.000000162 0.000004228 8 7 -0.000001096 -0.000002002 0.000005204 9 7 -0.000000363 0.000004823 0.000000346 10 6 -0.000000009 -0.000000273 -0.000000001 11 6 0.000000405 -0.000000573 -0.000001883 12 6 -0.000000290 -0.000001677 0.000001380 13 6 -0.000000044 -0.000000249 -0.000000242 14 6 0.000000604 0.000000950 -0.000003148 15 6 0.000000341 -0.000001040 -0.000001582 16 6 0.000000303 -0.000001763 -0.000000433 17 6 -0.000000071 0.000001397 0.000000255 18 6 0.000000330 -0.000000695 -0.000001193 19 6 0.000000357 -0.000001714 -0.000000590 20 6 -0.000000095 0.000001500 0.000000021 21 6 -0.000000444 -0.000003136 0.000003706 22 6 0.000000551 -0.000002452 -0.000001663 23 6 0.000000065 -0.000000039 -0.000000541 24 6 0.000000264 0.000000486 -0.000000876 25 6 -0.000000974 -0.000000782 0.000004959 26 6 0.000000250 -0.000000167 -0.000001051 27 6 -0.000000039 0.000002329 -0.000000662 28 6 0.000000002 0.000000908 -0.000000618 29 6 -0.000000126 0.000003447 -0.000000245 30 6 -0.000000066 0.000002762 -0.000000344 31 6 -0.000000400 0.000003901 0.000000146 32 1 0.000000639 -0.000001818 -0.000002363 33 1 -0.000000261 -0.000001646 0.000001656 34 1 0.000000045 -0.000003192 0.000000772 35 1 0.000000417 0.000002209 -0.000002586 36 1 0.000000617 0.000001343 -0.000003175 37 1 0.000000909 0.000000728 -0.000004417 38 1 -0.000000501 0.000001396 0.000001905 39 1 -0.000000298 0.000002595 0.000000488 40 1 0.000000383 -0.000002936 -0.000001004 41 1 -0.000000245 0.000002761 0.000000239 42 1 -0.000000420 -0.000004181 0.000003129 43 1 0.000000557 -0.000003395 -0.000001743 44 1 -0.000001401 0.000000483 0.000006185 45 1 0.000000408 -0.000001584 -0.000001392 46 1 -0.000000085 0.000002857 -0.000000564 47 1 0.000000129 0.000000387 -0.000000723 48 1 -0.000000347 0.000004859 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000044 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= 6.37D-12 DEPred=-1.34D-11 R=-4.76D-01 Trust test=-4.76D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.88348657D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.856174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599843 2 9 0 -3.557522 -0.954958 1.730060 3 9 0 -6.923280 -0.957161 -1.512505 4 8 0 -0.782781 0.322834 -1.210379 5 7 0 -2.190306 1.985952 0.815404 6 7 0 1.565141 -1.041407 0.233795 7 7 0 -1.982451 2.729212 -0.292481 8 7 0 -3.806084 3.454697 0.810822 9 7 0 8.666797 0.761359 -1.745555 10 6 0 -1.503947 -0.181642 -0.113382 11 6 0 -0.863045 -1.543067 0.272758 12 6 0 -1.380799 0.813994 1.059564 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470797 -0.935629 15 6 0 0.493389 -1.361061 0.887097 16 6 0 -3.929601 -0.772990 0.443073 17 6 0 -3.407209 -0.213516 -1.795957 18 6 0 2.658290 -0.932642 1.062053 19 6 0 -5.260553 -0.968898 0.133984 20 6 0 -4.733963 -0.399605 -2.159410 21 6 0 -3.286102 2.421698 1.449391 22 6 0 2.398954 -1.179844 2.382898 23 6 0 -5.637168 -0.774500 -1.182764 24 6 0 3.955671 -0.572923 0.480650 25 6 0 -2.976470 3.597021 -0.247327 26 6 0 5.120967 -0.529061 1.253713 27 6 0 4.036768 -0.265029 -0.881347 28 6 0 6.332993 -0.185562 0.687565 29 6 0 5.244100 0.079093 -1.459182 30 6 0 6.400921 0.121010 -0.675744 31 6 0 7.650907 0.474446 -1.265731 32 1 0 -1.516426 -1.984724 1.025786 33 1 0 -0.338444 1.115717 1.144991 34 1 0 -1.705062 0.377088 1.998841 35 1 0 -0.101381 -2.047765 -1.676940 36 1 0 -1.756111 -2.607125 -1.386227 37 1 0 -0.393855 -3.444486 -0.632673 38 1 0 -1.026625 1.258994 -1.300818 39 1 0 -2.679434 0.074226 -2.539688 40 1 0 -5.971772 -1.258449 0.891824 41 1 0 -5.066951 -0.258625 -3.176643 42 1 0 -3.653565 1.968088 2.354590 43 1 0 3.073660 -1.158544 3.221170 44 1 0 -3.098454 4.356334 -1.001396 45 1 0 5.086136 -0.769555 2.306665 46 1 0 3.136934 -0.299041 -1.476879 47 1 0 7.227892 -0.155343 1.291816 48 1 0 5.297867 0.316049 -2.511861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518755 4.240062 6.279761 0.000000 5 N 4.941249 3.369693 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666600 3.075635 4.858658 7 N 5.852340 4.488277 6.284075 2.841197 1.350203 8 N 7.008618 4.511301 5.880412 4.799394 2.183568 9 N 9.328523 12.824181 15.686240 9.474874 11.222069 10 C 3.786708 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543434 2.883901 6.361732 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822564 14 C 3.954063 4.141138 6.358592 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977166 4.290671 16 C 5.210126 1.351995 3.580547 3.719840 3.282612 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251644 9.921463 4.310584 5.664619 19 C 6.520857 2.334088 2.340026 4.850395 4.315309 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785907 3.399154 5.780880 4.212626 1.338873 22 C 1.710329 5.996363 10.105830 5.029226 5.791426 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066701 5.110272 6.665803 25 C 6.972069 4.996818 6.157804 4.057098 2.083985 26 C 4.692451 8.701980 12.365238 6.453814 7.744167 27 C 4.963107 8.060316 11.000003 4.866405 6.835373 28 C 6.063483 9.975021 13.459734 7.382066 8.796502 29 C 6.277297 9.418550 12.211544 6.036937 8.005014 30 C 6.748448 10.301271 13.393915 7.206396 8.916878 31 C 8.171240 11.689604 14.646410 8.435232 10.171787 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072518 34 H 3.184651 2.297433 6.429585 3.339557 2.055341 35 H 4.386741 4.974614 6.910482 2.510324 5.181338 36 H 4.820731 3.960553 5.425676 3.092403 5.111953 37 H 3.909478 4.667874 7.042321 3.831150 5.900324 38 H 5.131475 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408295 42 H 5.648139 2.990562 5.848294 4.863873 2.123803 43 H 2.442527 6.799811 11.062868 6.058486 6.586722 44 H 7.925311 5.990110 6.566868 4.655657 3.121571 45 H 4.421453 8.664852 12.603464 6.928715 7.922328 46 H 4.892313 7.451874 10.081780 3.977677 6.233397 47 H 6.760437 10.823890 14.448626 8.405981 9.670293 48 H 7.097881 9.900872 12.327863 6.218374 8.362536 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589553 10.926589 13.013911 0.000000 10 C 3.206093 2.955353 4.401925 10.343949 0.000000 11 C 2.479771 4.452519 5.824829 10.010087 1.553492 12 C 3.578124 2.420345 3.594049 10.431953 1.543457 13 C 4.636088 3.281087 4.147201 11.760151 1.526418 14 C 2.980689 5.377075 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505273 4.074046 4.245448 12.876861 2.557954 17 C 5.434111 3.598614 4.517763 12.113403 2.540567 18 C 1.375796 6.064686 7.816648 6.845032 4.389745 19 C 6.826809 4.960226 4.705505 14.159716 3.846174 20 C 6.768904 4.565713 4.953673 13.457321 3.829719 21 C 6.083200 2.197313 1.321075 12.483437 3.520754 22 C 2.309340 6.452525 7.902714 7.752306 4.739247 23 C 7.345144 5.140579 5.021291 14.397188 4.310287 24 C 2.448478 6.838356 8.750747 5.378755 5.505761 25 C 6.509433 1.320305 1.352107 12.076893 4.057654 26 C 3.734519 7.966530 9.785638 4.820135 6.773414 27 C 2.820504 6.748573 8.843649 4.820528 5.594305 28 C 4.865264 8.865834 10.773466 3.501910 7.877764 29 C 4.201955 7.785073 9.922371 3.501764 6.885877 30 C 5.056010 8.788090 10.840032 2.586259 7.930623 31 C 6.448483 9.941467 12.019010 1.159561 9.250390 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017797 2.715226 4.196072 9.464417 2.150590 34 H 3.977656 3.295389 3.911183 11.033750 2.194109 35 H 2.727812 5.317392 7.084551 9.207434 2.809683 36 H 4.013311 5.451973 6.765730 10.959600 2.750762 37 H 3.219196 6.383879 7.831073 10.051023 3.485416 38 H 3.790004 2.022841 4.123775 9.716371 1.926985 39 H 5.191653 3.547488 4.891097 11.394725 2.708172 40 H 7.568697 5.763567 5.187534 15.010766 4.704404 41 H 7.498565 5.172978 5.592712 13.845729 4.699414 42 H 6.386683 3.221632 2.148601 13.040656 3.915748 43 H 3.348696 7.281803 8.626856 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324721 4.891242 45 H 4.094887 8.304327 9.957581 5.620082 7.044960 46 H 2.438862 6.064752 8.217641 5.637022 4.838459 47 H 5.828487 9.780648 11.619482 3.483735 8.844223 48 H 4.828515 7.984487 10.186916 3.483564 7.229459 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473604 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544058 6.993839 5.289805 3.574039 25 C 5.581895 3.464011 3.998342 6.491607 6.157062 26 C 6.148079 6.641871 8.275832 6.581776 4.716048 27 C 5.193602 5.855037 7.017632 5.293053 4.109041 28 C 7.334701 7.787174 9.377774 7.640232 5.960082 29 C 6.551964 7.125549 8.283551 6.557383 5.490749 30 C 7.512257 8.002917 9.385557 7.633564 6.287920 31 C 8.883956 9.332416 10.683372 8.931432 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517279 1.086992 2.720220 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560761 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716965 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230442 5.516701 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436105 4.443655 4.779982 7.212137 7.011158 45 H 6.334654 6.773782 8.533722 6.910386 4.843384 46 H 4.539676 5.299274 6.185968 4.506505 3.701972 47 H 8.272092 8.666205 10.353242 8.623265 6.853545 48 H 7.011936 7.589967 8.540402 6.864717 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410689 4.182260 6.836477 4.138223 4.804112 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083485 25 C 4.525716 4.135696 7.347302 5.119575 4.766325 26 C 9.090072 9.062551 2.502876 10.450991 10.430044 27 C 8.091671 7.500130 2.474412 9.379047 8.864383 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407518 8.662805 3.750553 10.676339 10.014051 30 C 10.429317 9.877560 4.258803 11.740253 11.245352 31 C 11.772182 11.092176 5.685481 13.067068 12.447797 32 H 2.762475 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557935 3.782477 4.044918 5.573191 4.940651 36 H 3.381486 2.936558 5.318356 4.156434 3.786630 37 H 4.560221 4.568666 4.300819 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695437 7.065720 4.017385 5.210511 43 H 7.544013 8.250231 2.210283 8.889645 9.512393 44 H 5.393261 4.648676 8.085245 5.858486 5.160895 45 H 9.206329 9.448682 2.733147 10.574226 10.794306 46 H 7.338035 6.552475 2.660212 8.576793 7.901075 47 H 11.206761 11.074434 4.640932 12.568362 12.452173 48 H 9.750067 8.750503 4.615134 10.960466 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794292 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896169 2.531850 9.738076 0.000000 25 C 2.087128 7.657134 5.202360 8.122374 0.000000 26 C 8.912019 3.017935 11.033319 1.399094 9.211198 27 C 8.140962 3.764919 9.692030 1.398718 8.031371 28 C 9.995257 4.397660 12.129705 2.417545 10.091980 29 C 9.311925 4.943820 10.918197 2.418290 9.023424 30 C 10.180755 5.202235 12.081995 2.792497 10.010078 31 C 11.435989 6.605466 13.346898 4.219194 11.123343 32 H 4.767363 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780921 6.088336 4.661789 3.880026 34 H 2.642349 4.406188 5.187506 5.937282 4.126707 35 H 6.316050 4.846364 5.701785 4.825974 6.494116 36 H 5.972492 5.788610 4.296803 6.344104 6.424780 37 H 6.863832 4.692766 5.909633 5.329515 7.510074 38 H 3.744430 5.590374 5.040450 5.599359 3.221507 39 H 4.668127 7.182936 3.363000 7.318870 4.213458 40 H 4.589901 8.502855 2.156405 9.959575 5.817653 41 H 5.635223 9.353977 2.137014 9.740753 5.274183 42 H 1.077115 6.822262 4.895850 8.238255 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504364 5.727427 8.732394 1.077059 45 H 9.000743 2.719392 11.276763 2.156605 9.518166 46 H 7.564447 4.027196 8.791896 2.139454 7.352878 47 H 10.826358 5.055562 13.115513 3.397027 10.980811 48 H 9.685546 5.882182 11.069362 3.398071 9.184637 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798962 6.118208 8.060072 7.492604 8.367419 33 H 5.702831 5.015475 6.812536 6.246688 7.051494 34 H 6.926110 6.455727 8.163722 7.767727 8.539669 35 H 6.178034 4.575521 7.103510 5.757179 6.927186 36 H 7.653877 6.268794 8.694722 7.498270 8.630451 37 H 6.517009 5.459048 7.590395 6.699646 7.673565 38 H 6.893160 5.304390 7.759149 6.382730 7.540170 39 H 8.694832 6.926223 9.576351 7.996869 9.269807 40 H 11.122582 10.212830 12.353140 11.537419 12.547658 41 H 11.112824 9.388617 12.037282 10.458561 11.743539 42 H 9.189129 8.637090 10.351257 9.863144 10.662425 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824026 8.501929 10.603471 9.386297 10.405870 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369740 3.318823 0.000000 34 H 9.909645 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502527 4.719788 4.512962 1.770743 37 H 8.970897 2.478216 4.894753 4.821676 1.768294 38 H 8.712997 4.021778 2.544819 3.482210 3.454302 39 H 10.416290 4.278372 4.487961 4.651813 3.448701 40 H 13.900912 4.516141 6.118426 4.701626 6.456242 41 H 12.881494 5.765940 6.551650 6.204197 5.486986 42 H 11.963644 4.685916 3.630384 2.540571 6.708078 43 H 6.614388 5.154723 4.596220 5.166086 5.904497 44 H 11.431872 6.842609 4.767204 5.174684 7.102907 45 H 4.570296 6.834552 5.859164 6.894195 6.664327 46 H 4.584629 5.546045 4.577554 5.998559 3.685749 47 H 2.667699 8.937589 7.673760 8.976694 8.130991 48 H 2.667345 8.015179 6.766095 8.330137 5.952864 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061477 4.608895 2.381229 0.000000 40 H 4.977975 6.181910 5.966547 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337564 4.233711 43 H 6.830314 5.665800 6.565456 8.234397 9.341075 44 H 7.102095 8.264600 3.738401 4.569285 6.585289 45 H 7.989397 6.769435 7.382059 9.192561 11.158769 46 H 5.410856 4.803434 4.449011 5.924443 9.460431 47 H 9.689967 8.521334 8.766935 10.624887 13.251716 48 H 7.718200 7.075922 6.508070 7.981014 11.877242 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468758 0.000000 44 H 5.468504 4.156261 9.291875 0.000000 45 H 11.550449 9.158567 2.244480 10.208110 0.000000 46 H 8.378219 8.119785 4.776444 7.796067 4.282053 47 H 13.082085 11.137529 4.688972 11.499890 2.448325 48 H 10.402001 10.321808 6.323699 9.439471 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195004583 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796841320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000646 -0.000003215 -0.000001956 2 9 0.000000423 -0.000003362 -0.000000736 3 9 0.000000114 0.000000005 -0.000000543 4 8 -0.000000236 0.000001363 0.000000640 5 7 -0.000000518 -0.000001774 0.000003063 6 7 0.000000204 0.000000086 -0.000001386 7 7 -0.000001005 -0.000000329 0.000003848 8 7 -0.000000980 -0.000002260 0.000004895 9 7 -0.000000416 0.000004855 0.000000385 10 6 0.000000012 -0.000000298 0.000000063 11 6 0.000000473 -0.000000672 -0.000001829 12 6 -0.000000105 -0.000001859 0.000001322 13 6 0.000000107 -0.000000207 -0.000000044 14 6 0.000000597 0.000001072 -0.000003021 15 6 0.000000490 -0.000001048 -0.000001832 16 6 0.000000223 -0.000001691 -0.000000699 17 6 -0.000000151 0.000001398 0.000000108 18 6 0.000000383 -0.000000583 -0.000001404 19 6 0.000000166 -0.000001712 -0.000000774 20 6 -0.000000100 0.000001501 0.000000012 21 6 -0.000000572 -0.000002818 0.000003645 22 6 0.000000486 -0.000002542 -0.000001671 23 6 0.000000133 -0.000000087 -0.000000248 24 6 0.000000074 0.000000506 -0.000001106 25 6 -0.000001035 -0.000000286 0.000005352 26 6 0.000000260 -0.000000198 -0.000001020 27 6 -0.000000017 0.000002344 -0.000000515 28 6 0.000000185 0.000000936 -0.000000797 29 6 -0.000000193 0.000003476 -0.000000205 30 6 -0.000000141 0.000002743 -0.000000198 31 6 -0.000000268 0.000003863 0.000000064 32 1 0.000000642 -0.000001810 -0.000002391 33 1 -0.000000252 -0.000001629 0.000001643 34 1 0.000000048 -0.000003137 0.000000793 35 1 0.000000421 0.000002198 -0.000002603 36 1 0.000000598 0.000001323 -0.000003197 37 1 0.000000923 0.000000715 -0.000004434 38 1 -0.000000503 0.000001442 0.000001890 39 1 -0.000000270 0.000002606 0.000000455 40 1 0.000000445 -0.000002918 -0.000001019 41 1 -0.000000235 0.000002756 0.000000236 42 1 -0.000000389 -0.000004229 0.000003068 43 1 0.000000629 -0.000003420 -0.000001641 44 1 -0.000001385 0.000000396 0.000006244 45 1 0.000000389 -0.000001628 -0.000001294 46 1 -0.000000065 0.000002883 -0.000000539 47 1 0.000000113 0.000000357 -0.000000726 48 1 -0.000000348 0.000004885 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 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= 3.77D-11 DEPred=-1.86D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.89302699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 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0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.918201D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564559 2.599852 2 9 0 -3.557525 -0.954943 1.730064 3 9 0 -6.923278 -0.957163 -1.512506 4 8 0 -0.782777 0.322821 -1.210380 5 7 0 -2.190300 1.985954 0.815391 6 7 0 1.565138 -1.041410 0.233802 7 7 0 -1.982443 2.729207 -0.292497 8 7 0 -3.806073 3.454705 0.810801 9 7 0 8.666783 0.761387 -1.745558 10 6 0 -1.503945 -0.181647 -0.113381 11 6 0 -0.863046 -1.543071 0.272769 12 6 0 -1.380795 0.813996 1.059559 13 6 0 -2.968587 -0.394124 -0.487053 14 6 0 -0.774478 -2.470809 -0.935612 15 6 0 0.493388 -1.361064 0.887106 16 6 0 -3.929601 -0.772984 0.443075 17 6 0 -3.407204 -0.213529 -1.795959 18 6 0 2.658289 -0.932646 1.062058 19 6 0 -5.260554 -0.968890 0.133986 20 6 0 -4.733959 -0.399618 -2.159412 21 6 0 -3.286095 2.421707 1.449376 22 6 0 2.398956 -1.179849 2.382903 23 6 0 -5.637166 -0.774503 -1.182764 24 6 0 3.955667 -0.572924 0.480653 25 6 0 -2.976457 3.597022 -0.247346 26 6 0 5.120975 -0.529111 1.253702 27 6 0 4.036751 -0.264974 -0.881333 28 6 0 6.332998 -0.185606 0.687553 29 6 0 5.244080 0.079155 -1.459169 30 6 0 6.400912 0.121023 -0.675744 31 6 0 7.650895 0.474467 -1.265733 32 1 0 -1.516429 -1.984722 1.025799 33 1 0 -0.338440 1.115718 1.144984 34 1 0 -1.705060 0.377097 1.998839 35 1 0 -0.101385 -2.047783 -1.676926 36 1 0 -1.756116 -2.607140 -1.386209 37 1 0 -0.393859 -3.444496 -0.632650 38 1 0 -1.026619 1.258981 -1.300825 39 1 0 -2.679428 0.074205 -2.539690 40 1 0 -5.971774 -1.258434 0.891827 41 1 0 -5.066944 -0.258646 -3.176647 42 1 0 -3.653560 1.968102 2.354576 43 1 0 3.073663 -1.158547 3.221175 44 1 0 -3.098438 4.356332 -1.001419 45 1 0 5.086154 -0.769653 2.306644 46 1 0 3.136908 -0.298949 -1.476854 47 1 0 7.227906 -0.155426 1.291793 48 1 0 5.297836 0.316155 -2.511839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941259 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666596 3.075629 4.858652 7 N 5.852349 4.488274 6.284075 2.841198 1.350203 8 N 7.008628 4.511298 5.880417 4.799395 2.183568 9 N 9.328522 12.824173 15.686227 9.474858 11.222044 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210132 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921461 4.310581 5.664617 19 C 6.520863 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785917 3.399151 5.780883 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029227 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066696 5.110265 6.665795 25 C 6.972079 4.996817 6.157810 4.057101 2.083985 26 C 4.692452 8.701988 12.365239 6.453818 7.744186 27 C 4.963106 8.060302 10.999988 4.866377 6.835329 28 C 6.063484 9.975026 13.459733 7.382066 8.796513 29 C 6.277296 9.418536 12.211527 6.036909 8.004969 30 C 6.748448 10.301266 13.393905 7.206382 8.916859 31 C 8.171240 11.689597 14.646398 8.435217 10.171765 32 H 2.788484 2.392176 6.060766 3.295982 4.032945 33 H 3.236961 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429587 3.339557 2.055341 35 H 4.386739 4.974614 6.910477 2.510323 5.181337 36 H 4.820728 3.960554 5.425674 3.092406 5.111954 37 H 3.909471 4.667877 7.042321 3.831150 5.900324 38 H 5.131481 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892378 40 H 6.938884 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648149 2.990557 5.848295 4.863873 2.123803 43 H 2.442527 6.799817 11.062871 6.058487 6.586729 44 H 7.925320 5.990109 6.566875 4.655660 3.121571 45 H 4.421454 8.664869 12.603472 6.928730 7.922373 46 H 4.892310 7.451851 10.081759 3.977630 6.233324 47 H 6.760438 10.823900 14.448628 8.405987 9.670319 48 H 7.097879 9.900851 12.327840 6.218335 8.362469 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589551 10.926560 13.013880 0.000000 10 C 3.206088 2.955353 4.401927 10.343936 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578118 2.420345 3.594050 10.431935 1.543457 13 C 4.636084 3.281087 4.147203 11.760138 1.526418 14 C 2.980690 5.377076 6.881297 10.012018 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245448 12.876851 2.557954 17 C 5.434106 3.598616 4.517769 12.113388 2.540567 18 C 1.375796 6.064683 7.816646 6.845031 4.389744 19 C 6.826807 4.960224 4.705506 14.159705 3.846174 20 C 6.768899 4.565715 4.953680 13.457306 3.829718 21 C 6.083195 2.197313 1.321075 12.483410 3.520755 22 C 2.309340 6.452530 7.902720 7.752306 4.739249 23 C 7.345140 5.140580 5.021295 14.397175 4.310287 24 C 2.448478 6.838347 8.750737 5.378755 5.505755 25 C 6.509428 1.320305 1.352107 12.076858 4.057657 26 C 3.734517 7.966550 9.785659 4.820135 6.773419 27 C 2.820505 6.748522 8.843598 4.820528 5.594283 28 C 4.865262 8.865844 10.773477 3.501910 7.877766 29 C 4.201955 7.785020 9.922317 3.501764 6.885856 30 C 5.056009 8.788068 10.840009 2.586259 7.930613 31 C 6.448482 9.941441 12.018982 1.159561 9.250378 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017791 2.715225 4.196072 9.464398 2.150590 34 H 3.977652 3.295389 3.911184 11.033735 2.194109 35 H 2.727814 5.317392 7.084552 9.207438 2.809682 36 H 4.013312 5.451975 6.765733 10.959604 2.750763 37 H 3.219198 6.383880 7.831075 10.051032 3.485416 38 H 3.789998 2.022842 4.123777 9.716348 1.926985 39 H 5.191647 3.547493 4.891105 11.394707 2.708173 40 H 7.568696 5.763564 5.187533 15.010757 4.704404 41 H 7.498560 5.172981 5.592720 13.845712 4.699414 42 H 6.386678 3.221632 2.148601 13.040633 3.915747 43 H 3.348696 7.281809 8.626863 7.722536 5.747007 44 H 7.239498 2.096557 2.144253 12.324682 4.891244 45 H 4.094884 8.304373 9.957632 5.620082 7.044975 46 H 2.438863 6.064667 8.217559 5.637023 4.838423 47 H 5.828486 9.780675 11.619513 3.483735 8.844231 48 H 4.828515 7.984408 10.186835 3.483564 7.229429 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482200 0.000000 16 C 3.166354 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659972 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473609 6.137143 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497084 24 C 4.919797 5.544052 6.993834 5.289806 3.574038 25 C 5.581897 3.464011 3.998346 6.491610 6.157063 26 C 6.148077 6.641885 8.275835 6.581766 4.716047 27 C 5.193601 5.855002 7.017613 5.293069 4.109040 28 C 7.334699 7.787182 9.377775 7.640225 5.960082 29 C 6.551963 7.125514 8.283532 6.557398 5.490748 30 C 7.512255 8.002903 9.385547 7.633567 6.287919 31 C 8.883954 9.332400 10.683360 8.931435 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329700 7.130504 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334651 6.773817 8.533734 6.910366 4.843382 46 H 4.539676 5.299215 6.185938 4.506535 3.701972 47 H 8.272090 8.666224 10.353247 8.623252 6.853544 48 H 7.011935 7.589918 8.540375 6.864740 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410688 4.182264 6.836475 4.138223 4.804116 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887895 7.715180 1.466500 9.231235 9.083478 25 C 4.525717 4.135703 7.347299 5.119577 4.766333 26 C 9.090077 9.062553 2.502876 10.450995 10.430044 27 C 8.091656 7.500110 2.474411 9.379032 8.864365 28 C 10.282301 10.051873 3.768529 11.633160 11.429284 29 C 9.407502 8.662783 3.750552 10.676323 10.014031 30 C 10.429310 9.877548 4.258803 11.740245 11.245340 31 C 11.772173 11.092161 5.685481 13.067058 12.447782 32 H 2.762476 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.651000 4.234489 5.202746 35 H 4.557933 3.782472 4.044919 5.573189 4.940645 36 H 3.381486 2.936556 5.318356 4.156434 3.786628 37 H 4.560224 4.568664 4.300818 5.513718 5.517133 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353146 4.695439 7.065719 4.017384 5.210513 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648684 8.085242 5.858488 5.160904 45 H 9.206342 9.448690 2.733146 10.574237 10.794313 46 H 7.338010 6.552445 2.660211 8.576771 7.901049 47 H 11.206768 11.074437 4.640932 12.568368 12.452174 48 H 9.750043 8.750473 4.615133 10.960444 10.063471 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761455 8.800997 0.000000 24 C 7.896161 2.531850 9.738072 0.000000 25 C 2.087128 7.657139 5.202365 8.122363 0.000000 26 C 8.912039 3.017937 11.033321 1.399094 9.211217 27 C 8.140917 3.764918 9.692015 1.398718 8.031316 28 C 9.995269 4.397661 12.129704 2.417545 10.091990 29 C 9.311878 4.943819 10.918180 2.418290 9.023366 30 C 10.180736 5.202235 12.081985 2.792497 10.010052 31 C 11.435965 6.605465 13.346886 4.219194 11.123313 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780927 6.088336 4.661781 3.880025 34 H 2.642349 4.406193 5.187508 5.937277 4.126708 35 H 6.316049 4.846363 5.701781 4.825975 6.494117 36 H 5.972494 5.788608 4.296801 6.344105 6.424786 37 H 6.863833 4.692760 5.909633 5.329517 7.510077 38 H 3.744431 5.590377 5.040450 5.599350 3.221510 39 H 4.668132 7.182935 3.363000 7.318862 4.213468 40 H 4.589899 8.502859 2.156405 9.959573 5.817654 41 H 5.635229 9.353977 2.137014 9.740746 5.274193 42 H 1.077115 6.822269 4.895851 8.238249 3.143541 43 H 7.510260 1.076282 9.768353 2.937915 8.440974 44 H 3.128000 8.504369 5.727433 8.732382 1.077059 45 H 9.000791 2.719395 11.276772 2.156605 9.518215 46 H 7.564374 4.027193 8.791872 2.139453 7.352790 47 H 10.826387 5.055564 13.115516 3.397027 10.980840 48 H 9.685476 5.882180 11.069338 3.398071 9.184550 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702850 5.015433 6.812546 6.246648 7.051478 34 H 6.926124 6.455698 8.163730 7.767698 8.539657 35 H 6.178025 4.575538 7.103503 5.757194 6.927189 36 H 7.653868 6.268807 8.694715 7.498283 8.630454 37 H 6.516992 5.459076 7.590383 6.699672 7.673571 38 H 6.893170 5.304350 7.759152 6.382690 7.540152 39 H 8.694831 6.926200 9.576347 7.996845 9.269793 40 H 11.122587 10.212817 12.353142 11.537405 12.547651 41 H 11.112823 9.388598 12.037278 10.458540 11.743525 42 H 9.189149 8.637049 10.351269 9.863102 10.662408 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824046 8.501871 10.603481 9.386234 10.405842 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369722 3.318823 0.000000 34 H 9.909632 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970905 2.478217 4.894753 4.821676 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454301 39 H 10.416273 4.278371 4.487962 4.651815 3.448695 40 H 13.900904 4.516143 6.118426 4.701626 6.456240 41 H 12.881478 5.765939 6.551650 6.204200 5.486980 42 H 11.963624 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596226 5.166092 5.904496 44 H 11.431837 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834549 5.859206 6.894227 6.664309 46 H 4.584629 5.546048 4.577485 5.998511 3.685783 47 H 2.667699 8.937587 7.673783 8.976713 8.130979 48 H 2.667345 8.015181 6.766038 8.330095 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977975 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337568 4.233708 43 H 6.830312 5.665795 6.565458 8.234397 9.341080 44 H 7.102101 8.264603 3.738404 4.569296 6.585290 45 H 7.989378 6.769400 7.382085 9.192568 11.158781 46 H 5.410882 4.803484 4.448943 5.924410 9.460410 47 H 9.689955 8.521312 8.766949 10.624888 13.251723 48 H 7.718221 7.075962 6.508011 7.980981 11.877222 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468515 4.156261 9.291880 0.000000 45 H 11.550455 9.158613 2.244487 10.208161 0.000000 46 H 8.378193 8.119719 4.776440 7.795975 4.282053 47 H 13.082085 11.137557 4.688976 11.499920 2.448326 48 H 10.401973 10.321745 6.323696 9.439376 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198477271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800314019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3521. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3521. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000648 -0.000003253 -0.000002062 2 9 0.000000385 -0.000003324 -0.000000904 3 9 0.000000114 -0.000000000 -0.000000513 4 8 -0.000000221 0.000001382 0.000000622 5 7 -0.000000625 -0.000001661 0.000002934 6 7 0.000000320 0.000000193 -0.000001396 7 7 -0.000000618 -0.000000015 0.000004001 8 7 -0.000000849 -0.000002134 0.000005346 9 7 -0.000000395 0.000004813 0.000000363 10 6 0.000000028 -0.000000292 -0.000000012 11 6 0.000000439 -0.000000599 -0.000001862 12 6 -0.000000199 -0.000001820 0.000001360 13 6 -0.000000007 -0.000000220 -0.000000180 14 6 0.000000612 0.000000980 -0.000003150 15 6 0.000000457 -0.000001066 -0.000001661 16 6 0.000000252 -0.000001777 -0.000000400 17 6 -0.000000120 0.000001403 0.000000163 18 6 0.000000295 -0.000000704 -0.000001340 19 6 0.000000339 -0.000001711 -0.000000623 20 6 -0.000000104 0.000001501 0.000000023 21 6 -0.000000708 -0.000002954 0.000003642 22 6 0.000000554 -0.000002461 -0.000001625 23 6 0.000000055 -0.000000046 -0.000000516 24 6 0.000000282 0.000000505 -0.000000882 25 6 -0.000001217 -0.000000822 0.000004986 26 6 0.000000208 -0.000000190 -0.000001022 27 6 -0.000000040 0.000002332 -0.000000638 28 6 0.000000001 0.000000900 -0.000000593 29 6 -0.000000157 0.000003445 -0.000000253 30 6 -0.000000099 0.000002765 -0.000000367 31 6 -0.000000301 0.000003926 0.000000098 32 1 0.000000631 -0.000001811 -0.000002369 33 1 -0.000000240 -0.000001629 0.000001651 34 1 0.000000034 -0.000003184 0.000000781 35 1 0.000000405 0.000002196 -0.000002571 36 1 0.000000607 0.000001338 -0.000003179 37 1 0.000000906 0.000000734 -0.000004417 38 1 -0.000000515 0.000001428 0.000001913 39 1 -0.000000279 0.000002601 0.000000477 40 1 0.000000395 -0.000002934 -0.000001006 41 1 -0.000000237 0.000002760 0.000000246 42 1 -0.000000374 -0.000004171 0.000003050 43 1 0.000000578 -0.000003402 -0.000001715 44 1 -0.000001373 0.000000461 0.000006191 45 1 0.000000407 -0.000001583 -0.000001401 46 1 -0.000000086 0.000002858 -0.000000554 47 1 0.000000155 0.000000380 -0.000000709 48 1 -0.000000343 0.000004865 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 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= -3.82D-11 DEPred=-8.92D-12 R= 4.28D+00 Trust test= 4.28D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.44400763D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 -0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.144433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564551 2.599843 2 9 0 -3.557522 -0.954961 1.730059 3 9 0 -6.923279 -0.957162 -1.512507 4 8 0 -0.782781 0.322836 -1.210378 5 7 0 -2.190308 1.985952 0.815406 6 7 0 1.565142 -1.041406 0.233794 7 7 0 -1.982453 2.729213 -0.292477 8 7 0 -3.806087 3.454695 0.810826 9 7 0 8.666799 0.761353 -1.745555 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272758 12 6 0 -1.380800 0.813994 1.059566 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774473 -2.470795 -0.935630 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929600 -0.772991 0.443072 17 6 0 -3.407209 -0.213514 -1.795957 18 6 0 2.658290 -0.932641 1.062052 19 6 0 -5.260553 -0.968899 0.133983 20 6 0 -4.733963 -0.399603 -2.159411 21 6 0 -3.286105 2.421696 1.449393 22 6 0 2.398954 -1.179841 2.382897 23 6 0 -5.637168 -0.774500 -1.182766 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976474 3.597021 -0.247323 26 6 0 5.120966 -0.529055 1.253713 27 6 0 4.036770 -0.265036 -0.881350 28 6 0 6.332993 -0.185558 0.687566 29 6 0 5.244103 0.079084 -1.459185 30 6 0 6.400922 0.121007 -0.675745 31 6 0 7.650909 0.474442 -1.265731 32 1 0 -1.516425 -1.984724 1.025785 33 1 0 -0.338446 1.115718 1.144993 34 1 0 -1.705063 0.377087 1.998842 35 1 0 -0.101381 -2.047762 -1.676941 36 1 0 -1.756111 -2.607124 -1.386228 37 1 0 -0.393853 -3.444484 -0.632675 38 1 0 -1.026626 1.258997 -1.300816 39 1 0 -2.679434 0.074229 -2.539687 40 1 0 -5.971772 -1.258452 0.891822 41 1 0 -5.066950 -0.258622 -3.176644 42 1 0 -3.653568 1.968084 2.354592 43 1 0 3.073660 -1.158541 3.221170 44 1 0 -3.098457 4.356335 -1.001391 45 1 0 5.086134 -0.769543 2.306667 46 1 0 3.136937 -0.299053 -1.476883 47 1 0 7.227891 -0.155334 1.291818 48 1 0 5.297871 0.316035 -2.511865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518753 4.240062 6.279761 0.000000 5 N 4.941247 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858659 7 N 5.852337 4.488277 6.284074 2.841197 1.350203 8 N 7.008615 4.511301 5.880412 4.799394 2.183568 9 N 9.328523 12.824183 15.686241 9.474876 11.222074 10 C 3.786707 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543432 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141137 6.358591 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310584 5.664620 19 C 6.520857 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583731 21 C 5.785904 3.399154 5.780879 4.212626 1.338873 22 C 1.710329 5.996364 10.105829 5.029225 5.791425 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665806 25 C 6.972067 4.996818 6.157803 4.057098 2.083985 26 C 4.692451 8.701980 12.365238 6.453813 7.744166 27 C 4.963108 8.060318 11.000004 4.866408 6.835381 28 C 6.063483 9.975022 13.459734 7.382066 8.796503 29 C 6.277298 9.418552 12.211545 6.036940 8.005022 30 C 6.748448 10.301273 13.393915 7.206397 8.916882 31 C 8.171240 11.689606 14.646411 8.435234 10.171792 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236948 3.872010 7.397240 2.524652 2.072518 34 H 3.184648 2.297433 6.429585 3.339557 2.055341 35 H 4.386742 4.974613 6.910480 2.510324 5.181338 36 H 4.820732 3.960552 5.425675 3.092404 5.111953 37 H 3.909480 4.667873 7.042321 3.831150 5.900324 38 H 5.131473 4.526946 6.302911 0.971615 2.522105 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749569 5.408294 42 H 5.648136 2.990561 5.848293 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058484 6.586721 44 H 7.925308 5.990110 6.566868 4.655657 3.121571 45 H 4.421453 8.664851 12.603463 6.928713 7.922324 46 H 4.892313 7.451877 10.081782 3.977683 6.233408 47 H 6.760437 10.823890 14.448625 8.405980 9.670292 48 H 7.097881 9.900875 12.327865 6.218379 8.362546 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926596 13.013918 0.000000 10 C 3.206093 2.955353 4.401925 10.343951 0.000000 11 C 2.479771 4.452520 5.824829 10.010088 1.553492 12 C 3.578125 2.420345 3.594049 10.431957 1.543457 13 C 4.636088 3.281087 4.147201 11.760153 1.526418 14 C 2.980688 5.377076 6.881295 10.012012 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505273 4.074046 4.245448 12.876863 2.557954 17 C 5.434111 3.598613 4.517763 12.113405 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389746 19 C 6.826810 4.960226 4.705505 14.159717 3.846174 20 C 6.768904 4.565713 4.953673 13.457322 3.829719 21 C 6.083202 2.197314 1.321075 12.483443 3.520754 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345144 5.140579 5.021290 14.397189 4.310287 24 C 2.448478 6.838359 8.750749 5.378756 5.505761 25 C 6.509435 1.320305 1.352107 12.076900 4.057654 26 C 3.734519 7.966529 9.785637 4.820135 6.773413 27 C 2.820505 6.748581 8.843657 4.820529 5.594308 28 C 4.865264 8.865834 10.773466 3.501910 7.877764 29 C 4.201956 7.785082 9.922380 3.501764 6.885880 30 C 5.056011 8.788095 10.840037 2.586259 7.930625 31 C 6.448483 9.941473 12.019017 1.159561 9.250392 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017799 2.715225 4.196072 9.464422 2.150590 34 H 3.977657 3.295389 3.911183 11.033753 2.194109 35 H 2.727812 5.317393 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765730 10.959599 2.750762 37 H 3.219194 6.383880 7.831073 10.051020 3.485416 38 H 3.790005 2.022842 4.123776 9.716374 1.926985 39 H 5.191653 3.547488 4.891097 11.394727 2.708172 40 H 7.568697 5.763567 5.187534 15.010768 4.704404 41 H 7.498565 5.172978 5.592711 13.845730 4.699414 42 H 6.386685 3.221632 2.148601 13.040661 3.915747 43 H 3.348696 7.281801 8.626855 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324729 4.891242 45 H 4.094887 8.304322 9.957576 5.620082 7.044958 46 H 2.438862 6.064764 8.217653 5.637022 4.838464 47 H 5.828488 9.780646 11.619481 3.483735 8.844223 48 H 4.828515 7.984499 10.186928 3.483564 7.229463 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581895 3.464011 3.998342 6.491607 6.157062 26 C 6.148079 6.641870 8.275831 6.581777 4.716048 27 C 5.193603 5.855042 7.017634 5.293051 4.109041 28 C 7.334701 7.787174 9.377774 7.640232 5.960083 29 C 6.551964 7.125555 8.283554 6.557381 5.490749 30 C 7.512257 8.002920 9.385558 7.633563 6.287920 31 C 8.883957 9.332420 10.683374 8.931431 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718166 3.897220 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779982 7.212138 7.011159 45 H 6.334654 6.773779 8.533720 6.910388 4.843384 46 H 4.539676 5.299282 6.185972 4.506501 3.701972 47 H 8.272092 8.666204 10.353241 8.623266 6.853545 48 H 7.011936 7.589975 8.540406 6.864714 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182259 6.836478 4.138222 4.804111 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525716 4.135695 7.347303 5.119574 4.766325 26 C 9.090072 9.062551 2.502876 10.450991 10.430043 27 C 8.091673 7.500132 2.474412 9.379048 8.864384 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407521 8.662807 3.750553 10.676341 10.014053 30 C 10.429319 9.877561 4.258804 11.740254 11.245353 31 C 11.772183 11.092177 5.685481 13.067069 12.447798 32 H 2.762475 3.830728 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704021 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557934 3.782477 4.044919 5.573190 4.940650 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065721 4.017384 5.210510 43 H 7.544013 8.250230 2.210283 8.889645 9.512392 44 H 5.393261 4.648675 8.085246 5.858485 5.160895 45 H 9.206327 9.448680 2.733147 10.574225 10.794304 46 H 7.338038 6.552478 2.660212 8.576796 7.901078 47 H 11.206761 11.074434 4.640932 12.568361 12.452172 48 H 9.750070 8.750506 4.615134 10.960469 10.063501 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761452 8.800995 0.000000 24 C 7.896171 2.531850 9.738077 0.000000 25 C 2.087128 7.657133 5.202359 8.122377 0.000000 26 C 8.912018 3.017935 11.033319 1.399095 9.211197 27 C 8.140969 3.764920 9.692032 1.398718 8.031380 28 C 9.995258 4.397660 12.129705 2.417545 10.091981 29 C 9.311933 4.943820 10.918199 2.418290 9.023434 30 C 10.180760 5.202235 12.081996 2.792497 10.010083 31 C 11.435994 6.605466 13.346899 4.219194 11.123350 32 H 4.767362 4.221349 4.829374 5.677516 5.908335 33 H 3.238353 3.780920 6.088336 4.661791 3.880026 34 H 2.642349 4.406187 5.187507 5.937284 4.126707 35 H 6.316050 4.846365 5.701784 4.825974 6.494116 36 H 5.972492 5.788610 4.296802 6.344104 6.424780 37 H 6.863832 4.692766 5.909633 5.329514 7.510074 38 H 3.744431 5.590373 5.040451 5.599360 3.221508 39 H 4.668127 7.182935 3.363000 7.318870 4.213458 40 H 4.589900 8.502855 2.156405 9.959575 5.817652 41 H 5.635223 9.353976 2.137014 9.740753 5.274182 42 H 1.077115 6.822262 4.895849 8.238258 3.143541 43 H 7.510253 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504363 5.727427 8.732397 1.077059 45 H 9.000739 2.719392 11.276762 2.156605 9.518161 46 H 7.564458 4.027196 8.791898 2.139454 7.352890 47 H 10.826357 5.055561 13.115512 3.397028 10.980809 48 H 9.685557 5.882182 11.069365 3.398071 9.184650 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702831 5.015482 6.812536 6.246695 7.051498 34 H 6.926109 6.455732 8.163722 7.767732 8.539672 35 H 6.178035 4.575520 7.103511 5.757178 6.927186 36 H 7.653878 6.268792 8.694723 7.498268 8.630451 37 H 6.517010 5.459044 7.590395 6.699642 7.673562 38 H 6.893159 5.304395 7.759148 6.382735 7.540173 39 H 8.694831 6.926224 9.576351 7.996871 9.269808 40 H 11.122582 10.212832 12.353140 11.537421 12.547659 41 H 11.112823 9.388618 12.037282 10.458562 11.743539 42 H 9.189129 8.637097 10.351258 9.863151 10.662430 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501938 10.603472 9.386307 10.405876 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369744 3.318823 0.000000 34 H 9.909649 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719788 4.512961 1.770743 37 H 8.970894 2.478216 4.894754 4.821676 1.768294 38 H 8.713000 4.021778 2.544818 3.482209 3.454302 39 H 10.416291 4.278373 4.487961 4.651813 3.448701 40 H 13.900914 4.516141 6.118426 4.701626 6.456241 41 H 12.881495 5.765940 6.551649 6.204197 5.486985 42 H 11.963649 4.685915 3.630384 2.540571 6.708078 43 H 6.614388 5.154723 4.596219 5.166085 5.904497 44 H 11.431879 6.842609 4.767203 5.174684 7.102908 45 H 4.570296 6.834552 5.859160 6.894191 6.664330 46 H 4.584629 5.546045 4.577564 5.998566 3.685745 47 H 2.667700 8.937589 7.673759 8.976693 8.130993 48 H 2.667345 8.015179 6.766104 8.330144 5.952861 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061478 4.608896 2.381229 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337564 4.233710 43 H 6.830314 5.665801 6.565454 8.234397 9.341075 44 H 7.102095 8.264600 3.738402 4.569285 6.585289 45 H 7.989398 6.769439 7.382055 9.192559 11.158768 46 H 5.410853 4.803427 4.449019 5.924447 9.460433 47 H 9.689968 8.521336 8.766933 10.624887 13.251715 48 H 7.718197 7.075915 6.508078 7.981017 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468503 4.156261 9.291873 0.000000 45 H 11.550448 9.158563 2.244479 10.208105 0.000000 46 H 8.378221 8.119795 4.776444 7.796081 4.282053 47 H 13.082084 11.137528 4.688972 11.499888 2.448325 48 H 10.402003 10.321818 6.323699 9.439485 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194543248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796379977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2880 1145. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000679 -0.000003268 -0.000001982 2 9 0.000000419 -0.000003363 -0.000000744 3 9 0.000000110 0.000000004 -0.000000539 4 8 -0.000000236 0.000001381 0.000000642 5 7 -0.000000401 -0.000001807 0.000003011 6 7 0.000000287 0.000000069 -0.000001410 7 7 -0.000001156 -0.000000433 0.000003858 8 7 -0.000001143 -0.000002291 0.000004723 9 7 -0.000000411 0.000004857 0.000000380 10 6 -0.000000006 -0.000000278 0.000000059 11 6 0.000000454 -0.000000656 -0.000001853 12 6 -0.000000142 -0.000001812 0.000001328 13 6 0.000000092 -0.000000216 -0.000000079 14 6 0.000000595 0.000001057 -0.000003031 15 6 0.000000413 -0.000001013 -0.000001775 16 6 0.000000225 -0.000001694 -0.000000689 17 6 -0.000000139 0.000001395 0.000000135 18 6 0.000000388 -0.000000598 -0.000001337 19 6 0.000000182 -0.000001710 -0.000000762 20 6 -0.000000103 0.000001498 0.000000024 21 6 -0.000000451 -0.000002794 0.000003686 22 6 0.000000504 -0.000002498 -0.000001693 23 6 0.000000135 -0.000000082 -0.000000280 24 6 0.000000079 0.000000495 -0.000001078 25 6 -0.000000879 -0.000000161 0.000005471 26 6 0.000000266 -0.000000194 -0.000001037 27 6 -0.000000026 0.000002339 -0.000000517 28 6 0.000000168 0.000000932 -0.000000775 29 6 -0.000000194 0.000003473 -0.000000217 30 6 -0.000000146 0.000002738 -0.000000182 31 6 -0.000000261 0.000003866 0.000000064 32 1 0.000000639 -0.000001816 -0.000002383 33 1 -0.000000258 -0.000001630 0.000001646 34 1 0.000000050 -0.000003146 0.000000798 35 1 0.000000426 0.000002203 -0.000002607 36 1 0.000000600 0.000001327 -0.000003193 37 1 0.000000923 0.000000712 -0.000004430 38 1 -0.000000504 0.000001432 0.000001889 39 1 -0.000000276 0.000002602 0.000000463 40 1 0.000000437 -0.000002920 -0.000001017 41 1 -0.000000235 0.000002756 0.000000236 42 1 -0.000000408 -0.000004247 0.000003122 43 1 0.000000606 -0.000003416 -0.000001670 44 1 -0.000001395 0.000000396 0.000006237 45 1 0.000000393 -0.000001623 -0.000001302 46 1 -0.000000064 0.000002884 -0.000000544 47 1 0.000000107 0.000000359 -0.000000733 48 1 -0.000000346 0.000004889 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000039 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= 2.46D-11 DEPred=-1.14D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.15161703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 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 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.540591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564560 2.599850 2 9 0 -3.557524 -0.954945 1.730064 3 9 0 -6.923278 -0.957163 -1.512505 4 8 0 -0.782778 0.322822 -1.210381 5 7 0 -2.190301 1.985954 0.815393 6 7 0 1.565139 -1.041410 0.233800 7 7 0 -1.982444 2.729208 -0.292495 8 7 0 -3.806074 3.454704 0.810805 9 7 0 8.666785 0.761384 -1.745556 10 6 0 -1.503945 -0.181646 -0.113381 11 6 0 -0.863046 -1.543070 0.272767 12 6 0 -1.380795 0.813996 1.059560 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774477 -2.470807 -0.935616 15 6 0 0.493388 -1.361064 0.887104 16 6 0 -3.929601 -0.772985 0.443075 17 6 0 -3.407205 -0.213527 -1.795958 18 6 0 2.658289 -0.932646 1.062057 19 6 0 -5.260554 -0.968891 0.133986 20 6 0 -4.733960 -0.399615 -2.159411 21 6 0 -3.286095 2.421706 1.449378 22 6 0 2.398955 -1.179850 2.382902 23 6 0 -5.637167 -0.774502 -1.182764 24 6 0 3.955668 -0.572924 0.480653 25 6 0 -2.976458 3.597023 -0.247342 26 6 0 5.120973 -0.529101 1.253704 27 6 0 4.036754 -0.264985 -0.881336 28 6 0 6.332997 -0.185596 0.687556 29 6 0 5.244084 0.079143 -1.459172 30 6 0 6.400913 0.121022 -0.675744 31 6 0 7.650897 0.474465 -1.265732 32 1 0 -1.516429 -1.984723 1.025796 33 1 0 -0.338440 1.115717 1.144985 34 1 0 -1.705060 0.377096 1.998839 35 1 0 -0.101385 -2.047780 -1.676929 36 1 0 -1.756115 -2.607138 -1.386212 37 1 0 -0.393858 -3.444495 -0.632655 38 1 0 -1.026620 1.258983 -1.300824 39 1 0 -2.679429 0.074208 -2.539690 40 1 0 -5.971774 -1.258436 0.891827 41 1 0 -5.066946 -0.258643 -3.176646 42 1 0 -3.653560 1.968100 2.354579 43 1 0 3.073662 -1.158548 3.221173 44 1 0 -3.098439 4.356334 -1.001414 45 1 0 5.086149 -0.769632 2.306648 46 1 0 3.136913 -0.298969 -1.476859 47 1 0 7.227902 -0.155408 1.291798 48 1 0 5.297842 0.316134 -2.511843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941258 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075630 4.858653 7 N 5.852348 4.488274 6.284075 2.841198 1.350203 8 N 7.008628 4.511299 5.880416 4.799395 2.183568 9 N 9.328522 12.824174 15.686229 9.474860 11.222047 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251645 9.921462 4.310582 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399151 5.780883 4.212627 1.338873 22 C 1.710330 5.996368 10.105831 5.029227 5.791430 23 C 7.462258 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625944 11.066697 5.110266 6.665796 25 C 6.972078 4.996818 6.157811 4.057101 2.083985 26 C 4.692452 8.701986 12.365239 6.453817 7.744181 27 C 4.963106 8.060305 10.999991 4.866382 6.835337 28 C 6.063484 9.975025 13.459733 7.382066 8.796509 29 C 6.277296 9.418538 12.211530 6.036914 8.004976 30 C 6.748448 10.301266 13.393906 7.206384 8.916861 31 C 8.171240 11.689598 14.646400 8.435219 10.171767 32 H 2.788484 2.392176 6.060765 3.295982 4.032945 33 H 3.236960 3.872010 7.397241 2.524651 2.072518 34 H 3.184659 2.297433 6.429587 3.339557 2.055341 35 H 4.386739 4.974614 6.910478 2.510322 5.181337 36 H 4.820729 3.960554 5.425674 3.092405 5.111954 37 H 3.909472 4.667877 7.042321 3.831150 5.900324 38 H 5.131481 4.526945 6.302911 0.971615 2.522106 39 H 6.390490 4.478951 4.486545 2.329412 3.892377 40 H 6.938882 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648148 2.990558 5.848295 4.863873 2.123803 43 H 2.442527 6.799816 11.062870 6.058487 6.586728 44 H 7.925320 5.990110 6.566875 4.655660 3.121571 45 H 4.421454 8.664865 12.603470 6.928727 7.922362 46 H 4.892311 7.451856 10.081763 3.977639 6.233338 47 H 6.760438 10.823897 14.448627 8.405986 9.670312 48 H 7.097879 9.900855 12.327844 6.218343 8.362481 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926564 13.013883 0.000000 10 C 3.206089 2.955353 4.401926 10.343938 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431937 1.543457 13 C 4.636085 3.281086 4.147203 11.760141 1.526418 14 C 2.980690 5.377076 6.881297 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074044 4.245448 12.876852 2.557954 17 C 5.434107 3.598616 4.517768 12.113391 2.540567 18 C 1.375796 6.064684 7.816646 6.845031 4.389744 19 C 6.826808 4.960224 4.705506 14.159707 3.846174 20 C 6.768900 4.565715 4.953679 13.457309 3.829718 21 C 6.083196 2.197313 1.321075 12.483413 3.520755 22 C 2.309340 6.452530 7.902719 7.752306 4.739248 23 C 7.345141 5.140579 5.021294 14.397177 4.310287 24 C 2.448478 6.838348 8.750738 5.378755 5.505756 25 C 6.509429 1.320305 1.352107 12.076862 4.057657 26 C 3.734517 7.966545 9.785654 4.820135 6.773418 27 C 2.820505 6.748531 8.843607 4.820528 5.594287 28 C 4.865263 8.865841 10.773473 3.501910 7.877765 29 C 4.201955 7.785030 9.922327 3.501764 6.885860 30 C 5.056010 8.788071 10.840012 2.586259 7.930615 31 C 6.448482 9.941444 12.018986 1.159561 9.250380 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017792 2.715225 4.196072 9.464400 2.150590 34 H 3.977652 3.295389 3.911184 11.033736 2.194109 35 H 2.727814 5.317392 7.084551 9.207438 2.809682 36 H 4.013312 5.451974 6.765733 10.959604 2.750763 37 H 3.219197 6.383880 7.831075 10.051031 3.485416 38 H 3.789999 2.022842 4.123777 9.716352 1.926985 39 H 5.191648 3.547492 4.891104 11.394711 2.708173 40 H 7.568696 5.763564 5.187534 15.010758 4.704404 41 H 7.498561 5.172981 5.592719 13.845715 4.699414 42 H 6.386679 3.221632 2.148601 13.040635 3.915747 43 H 3.348696 7.281808 8.626862 7.722536 5.747007 44 H 7.239499 2.096557 2.144253 12.324687 4.891245 45 H 4.094884 8.304363 9.957620 5.620082 7.044971 46 H 2.438863 6.064684 8.217575 5.637022 4.838430 47 H 5.828486 9.780668 11.619505 3.483735 8.844229 48 H 4.828515 7.984422 10.186850 3.483564 7.229434 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155995 6.497084 24 C 4.919797 5.544052 6.993835 5.289806 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157063 26 C 6.148077 6.641881 8.275834 6.581769 4.716047 27 C 5.193602 5.855008 7.017617 5.293066 4.109040 28 C 7.334700 7.787179 9.377774 7.640227 5.960082 29 C 6.551963 7.125520 8.283535 6.557395 5.490748 30 C 7.512255 8.002904 9.385548 7.633567 6.287919 31 C 8.883955 9.332402 10.683362 8.931435 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015017 35 H 2.153178 4.161132 3.517276 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718165 3.897222 2.125150 3.560758 4.885662 40 H 5.153965 5.039861 3.415769 5.641036 6.465978 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329699 7.130503 5.814559 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334652 6.773808 8.533731 6.910371 4.843383 46 H 4.539676 5.299227 6.185944 4.506529 3.701972 47 H 8.272090 8.666219 10.353245 8.623255 6.853544 48 H 7.011935 7.589926 8.540380 6.864736 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182264 6.836475 4.138223 4.804116 22 C 6.631673 7.218598 1.368574 7.985625 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715181 1.466500 9.231236 9.083479 25 C 4.525718 4.135704 7.347299 5.119578 4.766334 26 C 9.090076 9.062552 2.502876 10.450994 10.430044 27 C 8.091659 7.500115 2.474411 9.379035 8.864368 28 C 10.282301 10.051873 3.768529 11.633160 11.429285 29 C 9.407505 8.662787 3.750553 10.676326 10.014035 30 C 10.429311 9.877550 4.258803 11.740247 11.245343 31 C 11.772174 11.092164 5.685481 13.067060 12.447785 32 H 2.762476 3.830727 4.305398 3.980667 4.796939 33 H 4.117803 4.453465 3.630848 5.440120 5.704021 34 H 2.948164 4.200789 4.650999 4.234489 5.202746 35 H 4.557934 3.782473 4.044919 5.573190 4.940646 36 H 3.381486 2.936556 5.318356 4.156434 3.786628 37 H 4.560223 4.568664 4.300818 5.513717 5.517133 38 H 3.949351 2.842644 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353146 4.695439 7.065719 4.017384 5.210513 43 H 7.544017 8.250232 2.210283 8.889649 9.512394 44 H 5.393263 4.648684 8.085242 5.858489 5.160905 45 H 9.206339 9.448689 2.733146 10.574235 10.794311 46 H 7.338015 6.552451 2.660211 8.576776 7.901054 47 H 11.206766 11.074436 4.640932 12.568366 12.452174 48 H 9.750048 8.750479 4.615133 10.960449 10.063476 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761455 8.800996 0.000000 24 C 7.896161 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202366 8.122364 0.000000 26 C 8.912033 3.017936 11.033320 1.399095 9.211212 27 C 8.140925 3.764918 9.692018 1.398718 8.031326 28 C 9.995265 4.397661 12.129704 2.417545 10.091986 29 C 9.311886 4.943819 10.918183 2.418290 9.023376 30 C 10.180738 5.202235 12.081987 2.792497 10.010055 31 C 11.435968 6.605465 13.346889 4.219194 11.123316 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780926 6.088336 4.661782 3.880024 34 H 2.642350 4.406191 5.187508 5.937277 4.126708 35 H 6.316049 4.846363 5.701782 4.825975 6.494118 36 H 5.972494 5.788608 4.296802 6.344105 6.424786 37 H 6.863833 4.692761 5.909633 5.329517 7.510077 38 H 3.744431 5.590377 5.040450 5.599351 3.221510 39 H 4.668132 7.182936 3.363000 7.318863 4.213468 40 H 4.589900 8.502858 2.156405 9.959573 5.817655 41 H 5.635228 9.353977 2.137014 9.740747 5.274194 42 H 1.077115 6.822267 4.895850 8.238249 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440972 44 H 3.128000 8.504368 5.727434 8.732384 1.077059 45 H 9.000779 2.719394 11.276770 2.156605 9.518203 46 H 7.564388 4.027194 8.791877 2.139454 7.352807 47 H 10.826379 5.055563 13.115515 3.397027 10.980831 48 H 9.685488 5.882180 11.069343 3.398071 9.184566 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702845 5.015440 6.812542 6.246655 7.051479 34 H 6.926120 6.455703 8.163727 7.767703 8.539658 35 H 6.178027 4.575535 7.103505 5.757192 6.927190 36 H 7.653871 6.268805 8.694717 7.498281 8.630454 37 H 6.516996 5.459071 7.590386 6.699668 7.673571 38 H 6.893167 5.304358 7.759151 6.382697 7.540155 39 H 8.694831 6.926205 9.576348 7.996850 9.269795 40 H 11.122586 10.212820 12.353141 11.537408 12.547652 41 H 11.112823 9.388602 12.037279 10.458544 11.743528 42 H 9.189144 8.637056 10.351265 9.863109 10.662410 43 H 2.908370 4.307735 4.241358 5.305491 5.281464 44 H 9.824040 8.501882 10.603477 9.386245 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369723 3.318823 0.000000 34 H 9.909633 2.561363 1.772647 0.000000 35 H 8.162639 3.051402 4.245834 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970904 2.478217 4.894753 4.821677 1.768294 38 H 8.712979 4.021778 2.544818 3.482210 3.454301 39 H 10.416277 4.278371 4.487961 4.651815 3.448695 40 H 13.900905 4.516142 6.118426 4.701626 6.456241 41 H 12.881481 5.765938 6.551650 6.204199 5.486981 42 H 11.963626 4.685915 3.630385 2.540571 6.708077 43 H 6.614388 5.154724 4.596225 5.166090 5.904496 44 H 11.431841 6.842612 4.767202 5.174685 7.102910 45 H 4.570296 6.834549 5.859196 6.894219 6.664313 46 H 4.584629 5.546048 4.577498 5.998520 3.685776 47 H 2.667699 8.937588 7.673777 8.976707 8.130982 48 H 2.667345 8.015181 6.766048 8.330102 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608892 2.381230 0.000000 40 H 4.977976 6.181913 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337567 4.233709 43 H 6.830312 5.665796 6.565458 8.234397 9.341079 44 H 7.102101 8.264603 3.738404 4.569296 6.585291 45 H 7.989383 6.769408 7.382079 9.192566 11.158778 46 H 5.410877 4.803475 4.448957 5.924417 9.460414 47 H 9.689958 8.521317 8.766945 10.624888 13.251721 48 H 7.718217 7.075955 6.508022 7.980988 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468764 0.000000 44 H 5.468515 4.156261 9.291879 0.000000 45 H 11.550453 9.158602 2.244486 10.208149 0.000000 46 H 8.378198 8.119732 4.776441 7.795993 4.282053 47 H 13.082085 11.137549 4.688975 11.499911 2.448326 48 H 10.401979 10.321756 6.323697 9.439394 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197688495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799525253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2784 2601. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2394 756. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000620 -0.000003198 -0.000002046 2 9 0.000000392 -0.000003322 -0.000000899 3 9 0.000000112 0.000000000 -0.000000518 4 8 -0.000000222 0.000001379 0.000000624 5 7 -0.000000724 -0.000001638 0.000002947 6 7 0.000000274 0.000000219 -0.000001376 7 7 -0.000000437 0.000000128 0.000004079 8 7 -0.000000662 -0.000002006 0.000005554 9 7 -0.000000403 0.000004808 0.000000370 10 6 0.000000028 -0.000000309 -0.000000001 11 6 0.000000442 -0.000000602 -0.000001844 12 6 -0.000000179 -0.000001841 0.000001351 13 6 -0.000000003 -0.000000222 -0.000000164 14 6 0.000000612 0.000000988 -0.000003144 15 6 0.000000501 -0.000001109 -0.000001698 16 6 0.000000255 -0.000001774 -0.000000426 17 6 -0.000000114 0.000001405 0.000000166 18 6 0.000000285 -0.000000688 -0.000001385 19 6 0.000000335 -0.000001711 -0.000000628 20 6 -0.000000105 0.000001502 0.000000013 21 6 -0.000000808 -0.000003030 0.000003567 22 6 0.000000546 -0.000002508 -0.000001608 23 6 0.000000053 -0.000000051 -0.000000491 24 6 0.000000278 0.000000513 -0.000000910 25 6 -0.000001424 -0.000001049 0.000004801 26 6 0.000000205 -0.000000192 -0.000001017 27 6 -0.000000032 0.000002338 -0.000000639 28 6 0.000000015 0.000000899 -0.000000594 29 6 -0.000000174 0.000003443 -0.000000246 30 6 -0.000000108 0.000002761 -0.000000370 31 6 -0.000000282 0.000003936 0.000000086 32 1 0.000000639 -0.000001806 -0.000002376 33 1 -0.000000242 -0.000001631 0.000001651 34 1 0.000000031 -0.000003176 0.000000772 35 1 0.000000404 0.000002193 -0.000002571 36 1 0.000000607 0.000001335 -0.000003181 37 1 0.000000906 0.000000733 -0.000004419 38 1 -0.000000512 0.000001430 0.000001909 39 1 -0.000000276 0.000002602 0.000000474 40 1 0.000000400 -0.000002933 -0.000001007 41 1 -0.000000239 0.000002761 0.000000241 42 1 -0.000000366 -0.000004158 0.000003021 43 1 0.000000594 -0.000003406 -0.000001695 44 1 -0.000001362 0.000000471 0.000006194 45 1 0.000000406 -0.000001587 -0.000001389 46 1 -0.000000080 0.000002858 -0.000000547 47 1 0.000000158 0.000000379 -0.000000706 48 1 -0.000000342 0.000004864 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000047 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= -5.59D-11 DEPred=-9.54D-12 R= 5.86D+00 Trust test= 5.86D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.31584826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 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D102 0.00744 -0.00000 0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.352912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746634 -1.564549 2.599843 2 9 0 -3.557522 -0.954962 1.730058 3 9 0 -6.923279 -0.957162 -1.512508 4 8 0 -0.782781 0.322838 -1.210377 5 7 0 -2.190309 1.985951 0.815408 6 7 0 1.565142 -1.041406 0.233793 7 7 0 -1.982454 2.729213 -0.292475 8 7 0 -3.806087 3.454695 0.810829 9 7 0 8.666801 0.761350 -1.745556 10 6 0 -1.503947 -0.181640 -0.113381 11 6 0 -0.863044 -1.543065 0.272757 12 6 0 -1.380800 0.813994 1.059567 13 6 0 -2.968589 -0.394120 -0.487055 14 6 0 -0.774473 -2.470794 -0.935631 15 6 0 0.493390 -1.361059 0.887096 16 6 0 -3.929601 -0.772992 0.443071 17 6 0 -3.407208 -0.213512 -1.795958 18 6 0 2.658290 -0.932640 1.062052 19 6 0 -5.260553 -0.968900 0.133982 20 6 0 -4.733963 -0.399602 -2.159411 21 6 0 -3.286106 2.421695 1.449395 22 6 0 2.398954 -1.179840 2.382897 23 6 0 -5.637167 -0.774500 -1.182766 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976475 3.597020 -0.247321 26 6 0 5.120966 -0.529051 1.253714 27 6 0 4.036772 -0.265040 -0.881351 28 6 0 6.332993 -0.185554 0.687566 29 6 0 5.244104 0.079079 -1.459186 30 6 0 6.400923 0.121006 -0.675745 31 6 0 7.650910 0.474439 -1.265732 32 1 0 -1.516425 -1.984724 1.025785 33 1 0 -0.338447 1.115718 1.144994 34 1 0 -1.705064 0.377086 1.998843 35 1 0 -0.101381 -2.047761 -1.676942 36 1 0 -1.756111 -2.607123 -1.386229 37 1 0 -0.393852 -3.444483 -0.632676 38 1 0 -1.026626 1.258998 -1.300814 39 1 0 -2.679434 0.074231 -2.539687 40 1 0 -5.971772 -1.258454 0.891821 41 1 0 -5.066950 -0.258621 -3.176644 42 1 0 -3.653569 1.968083 2.354593 43 1 0 3.073660 -1.158540 3.221169 44 1 0 -3.098459 4.356335 -1.001388 45 1 0 5.086132 -0.769535 2.306668 46 1 0 3.136939 -0.299060 -1.476885 47 1 0 7.227890 -0.155328 1.291819 48 1 0 5.297873 0.316025 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518752 4.240062 6.279761 0.000000 5 N 4.941245 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858660 7 N 5.852335 4.488277 6.284075 2.841198 1.350203 8 N 7.008613 4.511302 5.880413 4.799395 2.183568 9 N 9.328523 12.824184 15.686242 9.474878 11.222077 10 C 3.786706 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119263 6.344833 2.384895 3.809207 12 C 3.543430 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954064 4.141136 6.358591 2.807122 4.993326 15 C 1.743286 4.157570 7.805652 2.977165 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196997 3.606263 3.605012 2.741933 3.624598 18 C 2.533484 6.251644 9.921463 4.310583 5.664621 19 C 6.520857 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127278 4.583730 21 C 5.785902 3.399154 5.780879 4.212627 1.338873 22 C 1.710329 5.996364 10.105829 5.029224 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110273 6.665807 25 C 6.972064 4.996818 6.157803 4.057098 2.083985 26 C 4.692451 8.701980 12.365237 6.453812 7.744165 27 C 4.963108 8.060320 11.000004 4.866410 6.835385 28 C 6.063483 9.975022 13.459734 7.382065 8.796502 29 C 6.277298 9.418554 12.211546 6.036942 8.005026 30 C 6.748448 10.301273 13.393916 7.206398 8.916885 31 C 8.171240 11.689607 14.646411 8.435235 10.171795 32 H 2.788484 2.392173 6.060766 3.295982 4.032945 33 H 3.236945 3.872010 7.397240 2.524652 2.072518 34 H 3.184647 2.297433 6.429585 3.339557 2.055341 35 H 4.386743 4.974612 6.910480 2.510324 5.181338 36 H 4.820732 3.960551 5.425675 3.092405 5.111953 37 H 3.909481 4.667873 7.042321 3.831150 5.900324 38 H 5.131471 4.526947 6.302912 0.971615 2.522106 39 H 6.390486 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180637 2.589067 4.749569 5.408294 42 H 5.648135 2.990562 5.848293 4.863874 2.123803 43 H 2.442527 6.799811 11.062868 6.058483 6.586720 44 H 7.925306 5.990110 6.566867 4.655657 3.121571 45 H 4.421452 8.664850 12.603463 6.928711 7.922321 46 H 4.892313 7.451880 10.081783 3.977687 6.233415 47 H 6.760437 10.823889 14.448625 8.405979 9.670290 48 H 7.097881 9.900877 12.327866 6.218382 8.362553 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926599 13.013921 0.000000 10 C 3.206093 2.955353 4.401926 10.343952 0.000000 11 C 2.479771 4.452520 5.824829 10.010088 1.553492 12 C 3.578126 2.420345 3.594049 10.431959 1.543457 13 C 4.636088 3.281087 4.147202 11.760154 1.526418 14 C 2.980688 5.377076 6.881296 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845345 2.526131 16 C 5.505273 4.074046 4.245450 12.876864 2.557954 17 C 5.434111 3.598614 4.517764 12.113406 2.540567 18 C 1.375796 6.064686 7.816649 6.845032 4.389746 19 C 6.826810 4.960226 4.705506 14.159718 3.846174 20 C 6.768904 4.565713 4.953674 13.457323 3.829719 21 C 6.083203 2.197314 1.321075 12.483446 3.520754 22 C 2.309340 6.452523 7.902712 7.752306 4.739245 23 C 7.345144 5.140580 5.021292 14.397190 4.310287 24 C 2.448478 6.838359 8.750750 5.378756 5.505762 25 C 6.509436 1.320305 1.352107 12.076904 4.057654 26 C 3.734519 7.966527 9.785635 4.820135 6.773413 27 C 2.820505 6.748585 8.843661 4.820529 5.594310 28 C 4.865264 8.865834 10.773465 3.501910 7.877764 29 C 4.201956 7.785087 9.922385 3.501764 6.885882 30 C 5.056011 8.788097 10.840039 2.586259 7.930626 31 C 6.448484 9.941476 12.019019 1.159561 9.250393 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017800 2.715225 4.196072 9.464425 2.150590 34 H 3.977658 3.295388 3.911183 11.033756 2.194109 35 H 2.727812 5.317393 7.084552 9.207433 2.809683 36 H 4.013310 5.451974 6.765731 10.959599 2.750763 37 H 3.219194 6.383880 7.831074 10.051018 3.485416 38 H 3.790005 2.022842 4.123776 9.716376 1.926985 39 H 5.191653 3.547488 4.891098 11.394728 2.708172 40 H 7.568697 5.763567 5.187536 15.010769 4.704404 41 H 7.498565 5.172978 5.592712 13.845731 4.699414 42 H 6.386686 3.221632 2.148601 13.040665 3.915748 43 H 3.348696 7.281800 8.626854 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324733 4.891242 45 H 4.094887 8.304318 9.957572 5.620082 7.044957 46 H 2.438862 6.064772 8.217660 5.637022 4.838467 47 H 5.828488 9.780644 11.619478 3.483735 8.844222 48 H 4.828515 7.984506 10.186936 3.483564 7.229465 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544061 6.993840 5.289804 3.574039 25 C 5.581895 3.464010 3.998341 6.491606 6.157062 26 C 6.148079 6.641869 8.275831 6.581778 4.716048 27 C 5.193603 5.855046 7.017635 5.293049 4.109041 28 C 7.334702 7.787174 9.377774 7.640233 5.960083 29 C 6.551965 7.125558 8.283555 6.557380 5.490749 30 C 7.512257 8.002922 9.385559 7.633563 6.287920 31 C 8.883957 9.332422 10.683374 8.931430 7.696351 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897220 2.125150 3.560762 4.885663 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516702 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436105 4.443655 4.779982 7.212138 7.011158 45 H 6.334654 6.773776 8.533719 6.910390 4.843384 46 H 4.539677 5.299288 6.185974 4.506499 3.701972 47 H 8.272092 8.666203 10.353240 8.623267 6.853545 48 H 7.011936 7.589980 8.540408 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182259 6.836479 4.138223 4.804111 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083485 25 C 4.525715 4.135694 7.347303 5.119573 4.766323 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091675 7.500133 2.474412 9.379049 8.864385 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407522 8.662808 3.750553 10.676342 10.014054 30 C 10.429319 9.877562 4.258804 11.740255 11.245354 31 C 11.772184 11.092178 5.685482 13.067070 12.447798 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651002 4.234488 5.202744 35 H 4.557933 3.782476 4.044919 5.573189 4.940649 36 H 3.381484 2.936558 5.318356 4.156433 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895408 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695436 7.065722 4.017385 5.210510 43 H 7.544013 8.250230 2.210283 8.889646 9.512392 44 H 5.393261 4.648674 8.085246 5.858485 5.160894 45 H 9.206326 9.448679 2.733147 10.574224 10.794303 46 H 7.338040 6.552480 2.660212 8.576798 7.901079 47 H 11.206760 11.074433 4.640932 12.568361 12.452172 48 H 9.750071 8.750508 4.615134 10.960471 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761452 8.800995 0.000000 24 C 7.896172 2.531850 9.738077 0.000000 25 C 2.087128 7.657133 5.202358 8.122378 0.000000 26 C 8.912017 3.017935 11.033318 1.399095 9.211195 27 C 8.140974 3.764920 9.692033 1.398718 8.031384 28 C 9.995258 4.397660 12.129705 2.417545 10.091981 29 C 9.311937 4.943820 10.918200 2.418290 9.023439 30 C 10.180762 5.202235 12.081996 2.792497 10.010086 31 C 11.435997 6.605466 13.346900 4.219195 11.123353 32 H 4.767362 4.221349 4.829375 5.677516 5.908335 33 H 3.238353 3.780919 6.088336 4.661793 3.880026 34 H 2.642349 4.406187 5.187506 5.937285 4.126707 35 H 6.316050 4.846365 5.701783 4.825974 6.494115 36 H 5.972492 5.788610 4.296802 6.344104 6.424780 37 H 6.863832 4.692767 5.909633 5.329513 7.510074 38 H 3.744431 5.590372 5.040451 5.599360 3.221507 39 H 4.668127 7.182935 3.363000 7.318870 4.213457 40 H 4.589900 8.502855 2.156405 9.959576 5.817652 41 H 5.635223 9.353976 2.137014 9.740753 5.274181 42 H 1.077115 6.822262 4.895849 8.238259 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440966 44 H 3.128000 8.504362 5.727426 8.732398 1.077059 45 H 9.000735 2.719391 11.276761 2.156605 9.518157 46 H 7.564465 4.027197 8.791900 2.139454 7.352898 47 H 10.826356 5.055561 13.115512 3.397028 10.980807 48 H 9.685563 5.882182 11.069366 3.398071 9.184658 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015486 6.812536 6.246699 7.051500 34 H 6.926109 6.455736 8.163723 7.767736 8.539674 35 H 6.178036 4.575518 7.103512 5.757177 6.927186 36 H 7.653879 6.268791 8.694723 7.498267 8.630450 37 H 6.517011 5.459041 7.590395 6.699639 7.673561 38 H 6.893157 5.304398 7.759148 6.382738 7.540174 39 H 8.694830 6.926225 9.576350 7.996872 9.269809 40 H 11.122582 10.212833 12.353140 11.537422 12.547659 41 H 11.112823 9.388618 12.037282 10.458563 11.743540 42 H 9.189128 8.637101 10.351258 9.863156 10.662432 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824023 8.501943 10.603471 9.386312 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369747 3.318823 0.000000 34 H 9.909651 2.561362 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719789 4.512961 1.770743 37 H 8.970893 2.478217 4.894754 4.821676 1.768294 38 H 8.713001 4.021778 2.544818 3.482209 3.454302 39 H 10.416292 4.278373 4.487961 4.651813 3.448700 40 H 13.900914 4.516141 6.118426 4.701626 6.456240 41 H 12.881495 5.765941 6.551649 6.204197 5.486985 42 H 11.963652 4.685915 3.630384 2.540571 6.708078 43 H 6.614388 5.154723 4.596218 5.166085 5.904498 44 H 11.431882 6.842609 4.767203 5.174684 7.102907 45 H 4.570296 6.834553 5.859157 6.894189 6.664331 46 H 4.584629 5.546045 4.577571 5.998571 3.685743 47 H 2.667700 8.937589 7.673758 8.976693 8.130994 48 H 2.667345 8.015179 6.766110 8.330148 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061479 4.608896 2.381229 0.000000 40 H 4.977973 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337564 4.233711 43 H 6.830314 5.665801 6.565453 8.234396 9.341075 44 H 7.102095 8.264600 3.738402 4.569284 6.585289 45 H 7.989400 6.769441 7.382052 9.192558 11.158767 46 H 5.410851 4.803422 4.449025 5.924449 9.460435 47 H 9.689969 8.521337 8.766932 10.624886 13.251715 48 H 7.718196 7.075911 6.508082 7.981019 11.877246 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392853 7.468757 0.000000 44 H 5.468502 4.156261 9.291872 0.000000 45 H 11.550447 9.158560 2.244478 10.208101 0.000000 46 H 8.378223 8.119801 4.776445 7.796088 4.282053 47 H 13.082084 11.137527 4.688971 11.499886 2.448325 48 H 10.402005 10.321824 6.323700 9.439494 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194296431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796133160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 809 239. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000740 -0.000003344 -0.000002039 2 9 0.000000411 -0.000003362 -0.000000746 3 9 0.000000104 0.000000003 -0.000000538 4 8 -0.000000245 0.000001386 0.000000639 5 7 -0.000000291 -0.000001783 0.000002964 6 7 0.000000312 0.000000039 -0.000001489 7 7 -0.000001429 -0.000000668 0.000003770 8 7 -0.000001458 -0.000002480 0.000004465 9 7 -0.000000308 0.000004894 0.000000327 10 6 -0.000000015 -0.000000256 0.000000060 11 6 0.000000455 -0.000000638 -0.000001884 12 6 -0.000000177 -0.000001776 0.000001340 13 6 0.000000083 -0.000000217 -0.000000101 14 6 0.000000598 0.000001050 -0.000003046 15 6 0.000000326 -0.000000965 -0.000001681 16 6 0.000000231 -0.000001687 -0.000000684 17 6 -0.000000132 0.000001386 0.000000156 18 6 0.000000405 -0.000000643 -0.000001226 19 6 0.000000191 -0.000001708 -0.000000747 20 6 -0.000000104 0.000001493 0.000000028 21 6 -0.000000269 -0.000002724 0.000003806 22 6 0.000000480 -0.000002439 -0.000001675 23 6 0.000000143 -0.000000074 -0.000000303 24 6 0.000000077 0.000000483 -0.000001058 25 6 -0.000000514 0.000000152 0.000005705 26 6 0.000000368 -0.000000192 -0.000001021 27 6 0.000000009 0.000002372 -0.000000606 28 6 0.000000190 0.000000971 -0.000001010 29 6 0.000000036 0.000003512 -0.000000103 30 6 -0.000000000 0.000002787 -0.000000250 31 6 -0.000000728 0.000003723 0.000000293 32 1 0.000000636 -0.000001825 -0.000002374 33 1 -0.000000263 -0.000001632 0.000001647 34 1 0.000000061 -0.000003150 0.000000796 35 1 0.000000423 0.000002203 -0.000002601 36 1 0.000000604 0.000001330 -0.000003187 37 1 0.000000923 0.000000709 -0.000004426 38 1 -0.000000506 0.000001426 0.000001892 39 1 -0.000000279 0.000002595 0.000000463 40 1 0.000000430 -0.000002917 -0.000001016 41 1 -0.000000233 0.000002752 0.000000237 42 1 -0.000000419 -0.000004253 0.000003157 43 1 0.000000590 -0.000003408 -0.000001694 44 1 -0.000001419 0.000000396 0.000006222 45 1 0.000000385 -0.000001653 -0.000001301 46 1 -0.000000102 0.000002902 -0.000000547 47 1 0.000000062 0.000000325 -0.000000737 48 1 -0.000000383 0.000004904 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000084 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= 7.82D-11 DEPred=-1.35D-11 R=-5.78D+00 Trust test=-5.78D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.60767458D-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: 0.27732 0.72268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 -0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 -0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 0.00000 -0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 0.00000 2.49647 R14 2.55511 -0.00000 -0.00000 0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83487 0.00000 -0.00000 0.00000 -0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 0.00000 2.05127 R24 2.62680 -0.00000 -0.00000 0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 -0.00000 0.00000 2.60847 R30 2.62325 -0.00000 -0.00000 0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 -0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91280 -0.00000 -0.00000 0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79041 0.00000 0.00000 -0.00000 0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92944 0.00000 -0.00000 0.00000 -0.00000 1.92944 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 -0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 -0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 -0.00000 0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 -0.00000 -0.00000 0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 -0.00000 0.00000 1.88402 A21 1.92841 -0.00000 -0.00000 0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89110 0.00000 -0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 -0.00000 0.00000 2.13827 A28 2.11111 0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 -0.00000 0.00000 -0.00000 2.03380 A30 1.91705 0.00000 -0.00000 0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 0.00000 1.92169 A33 1.90160 -0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 -0.00000 0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 -0.00000 0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 0.00000 2.11710 A38 2.17922 0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 0.00000 2.15972 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 -0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 -0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 -0.00000 0.00000 -0.00000 2.04399 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 -0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12232 -0.00000 -0.00000 0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A54 1.92596 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.223330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599848 2 9 0 -3.557523 -0.954950 1.730062 3 9 0 -6.923278 -0.957163 -1.512505 4 8 0 -0.782779 0.322827 -1.210380 5 7 0 -2.190304 1.985953 0.815398 6 7 0 1.565140 -1.041408 0.233798 7 7 0 -1.982447 2.729210 -0.292489 8 7 0 -3.806078 3.454701 0.810812 9 7 0 8.666790 0.761372 -1.745556 10 6 0 -1.503946 -0.181644 -0.113381 11 6 0 -0.863045 -1.543068 0.272764 12 6 0 -1.380797 0.813995 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470803 -0.935620 15 6 0 0.493389 -1.361062 0.887101 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407206 -0.213523 -1.795958 18 6 0 2.658289 -0.932644 1.062056 19 6 0 -5.260554 -0.968894 0.133985 20 6 0 -4.733961 -0.399612 -2.159411 21 6 0 -3.286098 2.421702 1.449383 22 6 0 2.398955 -1.179846 2.382901 23 6 0 -5.637167 -0.774502 -1.182765 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976465 3.597021 -0.247337 26 6 0 5.120971 -0.529087 1.253707 27 6 0 4.036759 -0.265000 -0.881340 28 6 0 6.332996 -0.185585 0.687559 29 6 0 5.244090 0.079125 -1.459176 30 6 0 6.400916 0.121016 -0.675744 31 6 0 7.650901 0.474456 -1.265732 32 1 0 -1.516427 -1.984723 1.025793 33 1 0 -0.338442 1.115718 1.144987 34 1 0 -1.705061 0.377093 1.998840 35 1 0 -0.101384 -2.047774 -1.676933 36 1 0 -1.756114 -2.607133 -1.386217 37 1 0 -0.393856 -3.444491 -0.632661 38 1 0 -1.026622 1.258988 -1.300822 39 1 0 -2.679431 0.074215 -2.539689 40 1 0 -5.971773 -1.258441 0.891826 41 1 0 -5.066947 -0.258637 -3.176646 42 1 0 -3.653562 1.968095 2.354583 43 1 0 3.073662 -1.158545 3.221172 44 1 0 -3.098447 4.356333 -1.001408 45 1 0 5.086145 -0.769607 2.306654 46 1 0 3.136921 -0.298993 -1.476866 47 1 0 7.227899 -0.155387 1.291804 48 1 0 5.297851 0.316104 -2.511850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433275 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941253 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075632 4.858655 7 N 5.852344 4.488275 6.284075 2.841198 1.350203 8 N 7.008622 4.511299 5.880416 4.799395 2.183568 9 N 9.328522 12.824177 15.686233 9.474866 11.222057 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141138 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251644 9.921462 4.310582 5.664618 19 C 6.520860 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399152 5.780882 4.212627 1.338873 22 C 1.710330 5.996366 10.105831 5.029227 5.791429 23 C 7.462257 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066698 5.110268 6.665799 25 C 6.972073 4.996816 6.157807 4.057099 2.083985 26 C 4.692452 8.701985 12.365239 6.453816 7.744177 27 C 4.963107 8.060309 10.999995 4.866390 6.835351 28 C 6.063484 9.975024 13.459733 7.382066 8.796508 29 C 6.277297 9.418542 12.211535 6.036923 8.004991 30 C 6.748448 10.301268 13.393909 7.206389 8.916869 31 C 8.171240 11.689600 14.646404 8.435224 10.171776 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236955 3.872009 7.397241 2.524651 2.072518 34 H 3.184655 2.297432 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960554 5.425674 3.092405 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131477 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749568 5.408296 42 H 5.648143 2.990559 5.848295 4.863874 2.123803 43 H 2.442527 6.799814 11.062869 6.058486 6.586725 44 H 7.925315 5.990109 6.566871 4.655659 3.121571 45 H 4.421454 8.664861 12.603468 6.928723 7.922352 46 H 4.892311 7.451862 10.081769 3.977653 6.233359 47 H 6.760438 10.823895 14.448627 8.405984 9.670307 48 H 7.097880 9.900861 12.327851 6.218354 8.362501 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028366 2.251498 0.000000 9 N 7.589552 10.926575 13.013896 0.000000 10 C 3.206090 2.955353 4.401926 10.343942 0.000000 11 C 2.479771 4.452520 5.824830 10.010086 1.553492 12 C 3.578121 2.420345 3.594050 10.431944 1.543457 13 C 4.636086 3.281087 4.147203 11.760145 1.526418 14 C 2.980690 5.377076 6.881297 10.012015 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505272 4.074045 4.245449 12.876856 2.557954 17 C 5.434108 3.598615 4.517767 12.113395 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389744 19 C 6.826808 4.960225 4.705506 14.159710 3.846174 20 C 6.768901 4.565714 4.953678 13.457313 3.829718 21 C 6.083197 2.197313 1.321075 12.483424 3.520755 22 C 2.309340 6.452528 7.902716 7.752306 4.739247 23 C 7.345142 5.140580 5.021294 14.397181 4.310287 24 C 2.448478 6.838352 8.750742 5.378755 5.505758 25 C 6.509430 1.320305 1.352107 12.076876 4.057655 26 C 3.734518 7.966541 9.785650 4.820134 6.773417 27 C 2.820505 6.748547 8.843622 4.820528 5.594294 28 C 4.865263 8.865840 10.773472 3.501910 7.877765 29 C 4.201955 7.785046 9.922344 3.501764 6.885866 30 C 5.056010 8.788080 10.840021 2.586259 7.930618 31 C 6.448482 9.941454 12.018996 1.159561 9.250384 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017794 2.715225 4.196071 9.464408 2.150590 34 H 3.977654 3.295389 3.911183 11.033742 2.194109 35 H 2.727814 5.317392 7.084552 9.207436 2.809683 36 H 4.013312 5.451974 6.765732 10.959602 2.750763 37 H 3.219197 6.383880 7.831075 10.051027 3.485416 38 H 3.790001 2.022842 4.123777 9.716360 1.926985 39 H 5.191650 3.547491 4.891103 11.394716 2.708172 40 H 7.568696 5.763565 5.187534 15.010762 4.704404 41 H 7.498562 5.172980 5.592718 13.845720 4.699414 42 H 6.386681 3.221632 2.148601 13.040644 3.915747 43 H 3.348696 7.281806 8.626859 7.722536 5.747006 44 H 7.239501 2.096557 2.144254 12.324703 4.891243 45 H 4.094885 8.304352 9.957608 5.620082 7.044968 46 H 2.438862 6.064708 8.217599 5.637022 4.838440 47 H 5.828486 9.780663 11.619499 3.483735 8.844227 48 H 4.828515 7.984446 10.186874 3.483564 7.229443 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544055 6.993837 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148078 6.641879 8.275834 6.581771 4.716047 27 C 5.193602 5.855019 7.017622 5.293061 4.109040 28 C 7.334700 7.787178 9.377775 7.640228 5.960082 29 C 6.551964 7.125531 8.283541 6.557391 5.490748 30 C 7.512256 8.002910 9.385552 7.633565 6.287919 31 C 8.883955 9.332408 10.683366 8.931433 7.696350 32 H 1.090422 2.802206 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944616 2.859107 3.758213 6.230441 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011159 45 H 6.334652 6.773800 8.533728 6.910375 4.843383 46 H 4.539676 5.299243 6.185953 4.506521 3.701972 47 H 8.272091 8.666215 10.353245 8.623258 6.853544 48 H 7.011936 7.589942 8.540388 6.864729 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410688 4.182263 6.836476 4.138223 4.804115 22 C 6.631672 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715183 1.466500 9.231237 9.083481 25 C 4.525716 4.135700 7.347300 5.119575 4.766329 26 C 9.090075 9.062552 2.502876 10.450993 10.430044 27 C 8.091663 7.500120 2.474412 9.379039 8.864373 28 C 10.282300 10.051874 3.768529 11.633160 11.429286 29 C 9.407510 8.662794 3.750553 10.676331 10.014041 30 C 10.429313 9.877554 4.258803 11.740249 11.245346 31 C 11.772177 11.092168 5.685481 13.067063 12.447789 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948163 4.200788 4.651000 4.234488 5.202745 35 H 4.557934 3.782474 4.044919 5.573190 4.940647 36 H 3.381486 2.936557 5.318356 4.156434 3.786628 37 H 4.560223 4.568665 4.300818 5.513717 5.517134 38 H 3.949351 2.842645 4.895407 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353147 4.695439 7.065719 4.017385 5.210513 43 H 7.544015 8.250231 2.210283 8.889648 9.512393 44 H 5.393261 4.648680 8.085244 5.858486 5.160900 45 H 9.206336 9.448686 2.733146 10.574232 10.794309 46 H 7.338022 6.552459 2.660211 8.576782 7.901061 47 H 11.206765 11.074436 4.640932 12.568365 12.452173 48 H 9.750054 8.750487 4.615133 10.960455 10.063484 21 22 23 24 25 21 C 0.000000 22 C 6.794295 0.000000 23 C 4.761454 8.800996 0.000000 24 C 7.896165 2.531850 9.738074 0.000000 25 C 2.087128 7.657137 5.202362 8.122369 0.000000 26 C 8.912029 3.017936 11.033320 1.399094 9.211209 27 C 8.140939 3.764919 9.692022 1.398718 8.031343 28 C 9.995264 4.397661 12.129704 2.417545 10.091987 29 C 9.311901 4.943820 10.918188 2.418290 9.023395 30 C 10.180746 5.202235 12.081990 2.792497 10.010066 31 C 11.435977 6.605465 13.346892 4.219194 11.123329 32 H 4.767363 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661785 3.880025 34 H 2.642349 4.406190 5.187508 5.937280 4.126707 35 H 6.316050 4.846364 5.701782 4.825975 6.494116 36 H 5.972493 5.788609 4.296802 6.344105 6.424783 37 H 6.863833 4.692763 5.909633 5.329516 7.510076 38 H 3.744431 5.590375 5.040450 5.599354 3.221509 39 H 4.668131 7.182935 3.363000 7.318866 4.213464 40 H 4.589899 8.502857 2.156405 9.959574 5.817652 41 H 5.635227 9.353976 2.137014 9.740749 5.274188 42 H 1.077115 6.822265 4.895851 8.238252 3.143541 43 H 7.510257 1.076282 9.768351 2.937915 8.440971 44 H 3.128000 8.504366 5.727430 8.732389 1.077059 45 H 9.000768 2.719394 11.276767 2.156605 9.518192 46 H 7.564410 4.027195 8.791884 2.139454 7.352833 47 H 10.826374 5.055563 13.115514 3.397027 10.980827 48 H 9.685510 5.882181 11.069350 3.398071 9.184592 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702841 5.015453 6.812541 6.246668 7.051486 34 H 6.926117 6.455712 8.163726 7.767712 8.539663 35 H 6.178029 4.575530 7.103507 5.757187 6.927188 36 H 7.653873 6.268801 8.694719 7.498277 8.630452 37 H 6.517000 5.459062 7.590388 6.699659 7.673568 38 H 6.893166 5.304369 7.759151 6.382709 7.540161 39 H 8.694832 6.926211 9.576349 7.996856 9.269800 40 H 11.122585 10.212824 12.353141 11.537412 12.547654 41 H 11.112823 9.388607 12.037280 10.458550 11.743532 42 H 9.189140 8.637069 10.351264 9.863122 10.662417 43 H 2.908370 4.307736 4.241357 5.305492 5.281464 44 H 9.824037 8.501900 10.603478 9.386265 10.405857 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369731 3.318823 0.000000 34 H 9.909638 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894753 4.821676 1.768294 38 H 8.712986 4.021778 2.544818 3.482210 3.454301 39 H 10.416281 4.278371 4.487961 4.651815 3.448697 40 H 13.900908 4.516142 6.118426 4.701626 6.456241 41 H 12.881486 5.765939 6.551650 6.204199 5.486982 42 H 11.963634 4.685915 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596223 5.166089 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102909 45 H 4.570296 6.834550 5.859186 6.894211 6.664318 46 H 4.584629 5.546047 4.577518 5.998534 3.685767 47 H 2.667699 8.937588 7.673773 8.976704 8.130985 48 H 2.667345 8.015180 6.766066 8.330115 5.952877 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556933 5.337567 4.233710 43 H 6.830313 5.665798 6.565457 8.234397 9.341077 44 H 7.102098 8.264602 3.738403 4.569291 6.585289 45 H 7.989387 6.769416 7.382073 9.192565 11.158775 46 H 5.410870 4.803460 4.448976 5.924426 9.460420 47 H 9.689961 8.521322 8.766943 10.624888 13.251719 48 H 7.718211 7.075943 6.508040 7.980997 11.877232 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392854 7.468762 0.000000 44 H 5.468510 4.156261 9.291877 0.000000 45 H 11.550452 9.158591 2.244484 10.208138 0.000000 46 H 8.378205 8.119751 4.776442 7.796020 4.282053 47 H 13.082085 11.137544 4.688974 11.499907 2.448325 48 H 10.401986 10.321776 6.323698 9.439423 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196990664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798827401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1300 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000643 -0.000003310 -0.000002019 2 9 0.000000394 -0.000003344 -0.000000850 3 9 0.000000122 0.000000003 -0.000000522 4 8 -0.000000224 0.000001370 0.000000633 5 7 -0.000000558 -0.000001762 0.000003109 6 7 0.000000268 0.000000078 -0.000001359 7 7 -0.000000928 -0.000000277 0.000003773 8 7 -0.000001066 -0.000002420 0.000004972 9 7 -0.000000400 0.000004835 0.000000368 10 6 0.000000033 -0.000000297 0.000000010 11 6 0.000000447 -0.000000621 -0.000001826 12 6 -0.000000144 -0.000001858 0.000001333 13 6 0.000000036 -0.000000206 -0.000000126 14 6 0.000000610 0.000001021 -0.000003085 15 6 0.000000485 -0.000000978 -0.000001762 16 6 0.000000234 -0.000001741 -0.000000497 17 6 -0.000000129 0.000001403 0.000000135 18 6 0.000000316 -0.000000641 -0.000001419 19 6 0.000000275 -0.000001711 -0.000000687 20 6 -0.000000104 0.000001501 0.000000019 21 6 -0.000000563 -0.000002758 0.000003686 22 6 0.000000531 -0.000002457 -0.000001630 23 6 0.000000072 -0.000000068 -0.000000406 24 6 0.000000206 0.000000499 -0.000000983 25 6 -0.000000963 -0.000000288 0.000005340 26 6 0.000000223 -0.000000186 -0.000001028 27 6 -0.000000032 0.000002333 -0.000000585 28 6 0.000000076 0.000000913 -0.000000663 29 6 -0.000000195 0.000003448 -0.000000226 30 6 -0.000000110 0.000002758 -0.000000309 31 6 -0.000000286 0.000003894 0.000000093 32 1 0.000000637 -0.000001815 -0.000002381 33 1 -0.000000246 -0.000001622 0.000001647 34 1 0.000000040 -0.000003160 0.000000783 35 1 0.000000416 0.000002199 -0.000002588 36 1 0.000000604 0.000001332 -0.000003186 37 1 0.000000912 0.000000725 -0.000004426 38 1 -0.000000518 0.000001434 0.000001905 39 1 -0.000000274 0.000002606 0.000000471 40 1 0.000000414 -0.000002928 -0.000001014 41 1 -0.000000238 0.000002760 0.000000239 42 1 -0.000000368 -0.000004194 0.000003053 43 1 0.000000606 -0.000003403 -0.000001672 44 1 -0.000001384 0.000000417 0.000006210 45 1 0.000000400 -0.000001592 -0.000001347 46 1 -0.000000067 0.000002861 -0.000000543 47 1 0.000000136 0.000000380 -0.000000716 48 1 -0.000000344 0.000004866 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000024 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= -5.55D-11 DEPred=-3.22D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.54584847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76751 0.23249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 -0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.031281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564557 2.599846 2 9 0 -3.557523 -0.954952 1.730062 3 9 0 -6.923279 -0.957162 -1.512505 4 8 0 -0.782779 0.322829 -1.210380 5 7 0 -2.190304 1.985953 0.815399 6 7 0 1.565140 -1.041408 0.233797 7 7 0 -1.982449 2.729210 -0.292487 8 7 0 -3.806081 3.454699 0.810815 9 7 0 8.666792 0.761370 -1.745555 10 6 0 -1.503946 -0.181643 -0.113382 11 6 0 -0.863045 -1.543068 0.272762 12 6 0 -1.380797 0.813995 1.059562 13 6 0 -2.968588 -0.394121 -0.487054 14 6 0 -0.774475 -2.470801 -0.935623 15 6 0 0.493389 -1.361062 0.887100 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407207 -0.213521 -1.795958 18 6 0 2.658290 -0.932644 1.062054 19 6 0 -5.260554 -0.968894 0.133985 20 6 0 -4.733962 -0.399610 -2.159411 21 6 0 -3.286099 2.421701 1.449385 22 6 0 2.398955 -1.179846 2.382900 23 6 0 -5.637167 -0.774501 -1.182764 24 6 0 3.955669 -0.572924 0.480651 25 6 0 -2.976465 3.597023 -0.247332 26 6 0 5.120970 -0.529078 1.253709 27 6 0 4.036762 -0.265010 -0.881342 28 6 0 6.332995 -0.185577 0.687561 29 6 0 5.244093 0.079114 -1.459178 30 6 0 6.400918 0.121015 -0.675744 31 6 0 7.650903 0.474454 -1.265731 32 1 0 -1.516427 -1.984723 1.025791 33 1 0 -0.338443 1.115718 1.144987 34 1 0 -1.705060 0.377092 1.998840 35 1 0 -0.101383 -2.047772 -1.676935 36 1 0 -1.756113 -2.607131 -1.386220 37 1 0 -0.393856 -3.444490 -0.632665 38 1 0 -1.026623 1.258989 -1.300821 39 1 0 -2.679432 0.074218 -2.539689 40 1 0 -5.971773 -1.258443 0.891826 41 1 0 -5.066948 -0.258634 -3.176645 42 1 0 -3.653563 1.968092 2.354585 43 1 0 3.073661 -1.158546 3.221171 44 1 0 -3.098448 4.356335 -1.001402 45 1 0 5.086142 -0.769589 2.306658 46 1 0 3.136925 -0.299010 -1.476871 47 1 0 7.227896 -0.155372 1.291808 48 1 0 5.297856 0.316086 -2.511853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941254 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666598 3.075633 4.858656 7 N 5.852344 4.488275 6.284074 2.841198 1.350203 8 N 7.008623 4.511298 5.880412 4.799395 2.183568 9 N 9.328522 12.824178 15.686235 9.474868 11.222060 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883900 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141139 6.358591 2.807121 4.993326 15 C 1.743286 4.157571 7.805652 2.977166 4.290671 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251644 9.921462 4.310583 5.664619 19 C 6.520859 2.334089 2.340026 4.850395 4.315307 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785911 3.399152 5.780881 4.212627 1.338873 22 C 1.710330 5.996365 10.105830 5.029227 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625944 11.066699 5.110270 6.665800 25 C 6.972074 4.996818 6.157808 4.057100 2.083985 26 C 4.692451 8.701983 12.365238 6.453815 7.744173 27 C 4.963107 8.060311 10.999998 4.866395 6.835358 28 C 6.063483 9.975023 13.459734 7.382066 8.796506 29 C 6.277297 9.418545 12.211538 6.036927 8.004998 30 C 6.748448 10.301269 13.393911 7.206391 8.916871 31 C 8.171240 11.689601 14.646406 8.435227 10.171779 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236956 3.872010 7.397240 2.524651 2.072518 34 H 3.184654 2.297433 6.429586 3.339557 2.055341 35 H 4.386740 4.974614 6.910480 2.510323 5.181337 36 H 4.820730 3.960554 5.425675 3.092404 5.111954 37 H 3.909475 4.667876 7.042321 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892376 40 H 6.938880 2.573587 2.603255 5.817675 4.983116 41 H 8.298858 5.180637 2.589067 4.749568 5.408296 42 H 5.648142 2.990558 5.848293 4.863873 2.123803 43 H 2.442527 6.799813 11.062868 6.058486 6.586725 44 H 7.925316 5.990110 6.566872 4.655660 3.121571 45 H 4.421453 8.664857 12.603467 6.928720 7.922344 46 H 4.892312 7.451866 10.081773 3.977661 6.233372 47 H 6.760437 10.823893 14.448626 8.405983 9.670302 48 H 7.097880 9.900865 12.327855 6.218361 8.362513 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926579 13.013901 0.000000 10 C 3.206091 2.955353 4.401925 10.343944 0.000000 11 C 2.479771 4.452520 5.824829 10.010087 1.553492 12 C 3.578122 2.420345 3.594050 10.431946 1.543457 13 C 4.636086 3.281086 4.147201 11.760147 1.526418 14 C 2.980689 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505272 4.074044 4.245447 12.876857 2.557954 17 C 5.434109 3.598614 4.517765 12.113398 2.540567 18 C 1.375796 6.064686 7.816648 6.845031 4.389745 19 C 6.826809 4.960224 4.705503 14.159712 3.846174 20 C 6.768902 4.565713 4.953675 13.457316 3.829718 21 C 6.083199 2.197313 1.321075 12.483427 3.520754 22 C 2.309340 6.452528 7.902716 7.752305 4.739247 23 C 7.345142 5.140579 5.021291 14.397183 4.310287 24 C 2.448478 6.838354 8.750744 5.378755 5.505759 25 C 6.509432 1.320305 1.352107 12.076880 4.057656 26 C 3.734518 7.966538 9.785646 4.820134 6.773415 27 C 2.820505 6.748556 8.843632 4.820528 5.594297 28 C 4.865263 8.865838 10.773470 3.501909 7.877764 29 C 4.201956 7.785056 9.922353 3.501764 6.885870 30 C 5.056010 8.788083 10.840024 2.586259 7.930620 31 C 6.448483 9.941459 12.019001 1.159561 9.250386 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715225 4.196072 9.464409 2.150590 34 H 3.977654 3.295389 3.911183 11.033743 2.194109 35 H 2.727813 5.317392 7.084551 9.207436 2.809683 36 H 4.013311 5.451974 6.765730 10.959602 2.750763 37 H 3.219196 6.383880 7.831074 10.051026 3.485416 38 H 3.790003 2.022842 4.123776 9.716363 1.926985 39 H 5.191651 3.547490 4.891100 11.394719 2.708172 40 H 7.568696 5.763565 5.187532 15.010763 4.704404 41 H 7.498563 5.172979 5.592714 13.845723 4.699414 42 H 6.386681 3.221632 2.148601 13.040647 3.915747 43 H 3.348696 7.281806 8.626859 7.722536 5.747005 44 H 7.239504 2.096557 2.144254 12.324708 4.891244 45 H 4.094886 8.304344 9.957599 5.620082 7.044965 46 H 2.438862 6.064724 8.217613 5.637022 4.838447 47 H 5.828487 9.780658 11.619493 3.483735 8.844226 48 H 4.828515 7.984460 10.186888 3.483564 7.229448 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544056 6.993837 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148078 6.641875 8.275833 6.581773 4.716047 27 C 5.193602 5.855024 7.017625 5.293059 4.109041 28 C 7.334701 7.787176 9.377774 7.640230 5.960082 29 C 6.551964 7.125536 8.283545 6.557389 5.490749 30 C 7.512256 8.002911 9.385553 7.633565 6.287919 31 C 8.883956 9.332410 10.683368 8.931433 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153964 5.039861 3.415769 5.641036 6.465978 41 H 5.587574 5.716965 3.413997 5.323644 6.974720 42 H 4.944615 2.859107 3.758211 6.230440 5.516701 43 H 4.933420 5.329697 7.130502 5.814560 3.485213 44 H 6.436108 4.443655 4.779985 7.212140 7.011160 45 H 6.334653 6.773794 8.533725 6.910379 4.843384 46 H 4.539676 5.299253 6.185958 4.506516 3.701972 47 H 8.272091 8.666211 10.353243 8.623260 6.853544 48 H 7.011936 7.589949 8.540393 6.864725 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410687 4.182262 6.836477 4.138222 4.804114 22 C 6.631672 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715184 1.466500 9.231237 9.083482 25 C 4.525717 4.135701 7.347301 5.119576 4.766331 26 C 9.090074 9.062552 2.502876 10.450992 10.430044 27 C 8.091666 7.500124 2.474412 9.379042 8.864377 28 C 10.282300 10.051875 3.768529 11.633159 11.429286 29 C 9.407513 8.662797 3.750553 10.676334 10.014044 30 C 10.429315 9.877556 4.258803 11.740250 11.245348 31 C 11.772178 11.092171 5.685481 13.067064 12.447792 32 H 2.762475 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651000 4.234489 5.202745 35 H 4.557934 3.782475 4.044919 5.573190 4.940648 36 H 3.381486 2.936557 5.318356 4.156434 3.786629 37 H 4.560222 4.568665 4.300818 5.513716 5.517134 38 H 3.949351 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353145 4.695437 7.065719 4.017383 5.210511 43 H 7.544015 8.250231 2.210283 8.889647 9.512393 44 H 5.393262 4.648681 8.085245 5.858487 5.160901 45 H 9.206333 9.448685 2.733147 10.574230 10.794308 46 H 7.338026 6.552465 2.660211 8.576786 7.901066 47 H 11.206763 11.074435 4.640932 12.568363 12.452173 48 H 9.750058 8.750493 4.615133 10.960459 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896166 2.531850 9.738075 0.000000 25 C 2.087129 7.657136 5.202363 8.122371 0.000000 26 C 8.912025 3.017936 11.033320 1.399095 9.211204 27 C 8.140946 3.764919 9.692025 1.398718 8.031353 28 C 9.995261 4.397660 12.129704 2.417545 10.091984 29 C 9.311908 4.943820 10.918191 2.418290 9.023405 30 C 10.180748 5.202235 12.081991 2.792497 10.010069 31 C 11.435980 6.605465 13.346894 4.219194 11.123333 32 H 4.767363 4.221349 4.829374 5.677517 5.908337 33 H 3.238353 3.780924 6.088336 4.661786 3.880025 34 H 2.642349 4.406188 5.187508 5.937279 4.126708 35 H 6.316050 4.846364 5.701783 4.825975 6.494118 36 H 5.972492 5.788609 4.296802 6.344105 6.424784 37 H 6.863832 4.692764 5.909633 5.329516 7.510077 38 H 3.744431 5.590376 5.040450 5.599356 3.221510 39 H 4.668130 7.182936 3.363000 7.318867 4.213465 40 H 4.589899 8.502856 2.156405 9.959574 5.817654 41 H 5.635226 9.353976 2.137014 9.740751 5.274190 42 H 1.077115 6.822264 4.895849 8.238253 3.143541 43 H 7.510256 1.076282 9.768350 2.937915 8.440970 44 H 3.128000 8.504366 5.727431 8.732391 1.077059 45 H 9.000759 2.719393 11.276766 2.156605 9.518182 46 H 7.564422 4.027195 8.791888 2.139454 7.352848 47 H 10.826368 5.055562 13.115513 3.397027 10.980820 48 H 9.685521 5.882181 11.069354 3.398071 9.184607 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702837 5.015460 6.812539 6.246673 7.051487 34 H 6.926113 6.455716 8.163723 7.767716 8.539664 35 H 6.178031 4.575528 7.103508 5.757185 6.927188 36 H 7.653875 6.268799 8.694720 7.498275 8.630452 37 H 6.517003 5.459058 7.590391 6.699656 7.673567 38 H 6.893164 5.304376 7.759150 6.382716 7.540164 39 H 8.694832 6.926215 9.576350 7.996861 9.269802 40 H 11.122584 10.212826 12.353140 11.537414 12.547655 41 H 11.112824 9.388610 12.037281 10.458554 11.743534 42 H 9.189136 8.637076 10.351261 9.863129 10.662419 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501910 10.603475 9.386276 10.405861 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369732 3.318824 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719789 4.512962 1.770743 37 H 8.970900 2.478217 4.894754 4.821676 1.768294 38 H 8.712989 4.021778 2.544818 3.482210 3.454301 39 H 10.416284 4.278371 4.487961 4.651815 3.448698 40 H 13.900909 4.516142 6.118426 4.701626 6.456241 41 H 12.881489 5.765939 6.551650 6.204199 5.486983 42 H 11.963636 4.685914 3.630385 2.540571 6.708077 43 H 6.614387 5.154724 4.596223 5.166087 5.904496 44 H 11.431860 6.842611 4.767203 5.174685 7.102910 45 H 4.570295 6.834551 5.859179 6.894204 6.664321 46 H 4.584628 5.546047 4.577529 5.998542 3.685761 47 H 2.667699 8.937588 7.673768 8.976699 8.130987 48 H 2.667345 8.015180 6.766074 8.330121 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935268 4.792655 0.000000 39 H 3.061476 4.608894 2.381229 0.000000 40 H 4.977975 6.181911 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337566 4.233708 43 H 6.830313 5.665798 6.565457 8.234397 9.341076 44 H 7.102099 8.264603 3.738404 4.569292 6.585290 45 H 7.989390 6.769423 7.382068 9.192563 11.158772 46 H 5.410866 4.803452 4.448988 5.924432 9.460424 47 H 9.689963 8.521327 8.766940 10.624888 13.251718 48 H 7.718208 7.075936 6.508050 7.981003 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468511 4.156261 9.291877 0.000000 45 H 11.550451 9.158583 2.244482 10.208128 0.000000 46 H 8.378210 8.119762 4.776443 7.796037 4.282053 47 H 13.082085 11.137538 4.688973 11.499900 2.448325 48 H 10.401992 10.321786 6.323698 9.439439 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900684 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196195975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798032717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2385. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2139 1028. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2385. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2373 716. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000525 -0.000003171 -0.000001961 2 9 0.000000392 -0.000003322 -0.000000891 3 9 0.000000131 0.000000005 -0.000000524 4 8 -0.000000198 0.000001356 0.000000633 5 7 -0.000000808 -0.000001796 0.000003238 6 7 0.000000160 0.000000163 -0.000001229 7 7 -0.000000389 0.000000199 0.000003854 8 7 -0.000000463 -0.000002102 0.000005535 9 7 -0.000000382 0.000004837 0.000000361 10 6 0.000000055 -0.000000326 -0.000000009 11 6 0.000000480 -0.000000658 -0.000001797 12 6 -0.000000079 -0.000001943 0.000001328 13 6 0.000000030 -0.000000202 -0.000000092 14 6 0.000000610 0.000001035 -0.000003089 15 6 0.000000658 -0.000001073 -0.000001903 16 6 0.000000244 -0.000001769 -0.000000415 17 6 -0.000000154 0.000001407 0.000000076 18 6 0.000000241 -0.000000613 -0.000001610 19 6 0.000000280 -0.000001704 -0.000000686 20 6 -0.000000091 0.000001505 0.000000008 21 6 -0.000000941 -0.000002856 0.000003470 22 6 0.000000585 -0.000002565 -0.000001588 23 6 0.000000045 -0.000000069 -0.000000414 24 6 0.000000249 0.000000520 -0.000000962 25 6 -0.000001620 -0.000000919 0.000004873 26 6 0.000000203 -0.000000222 -0.000001019 27 6 -0.000000032 0.000002360 -0.000000582 28 6 0.000000066 0.000000896 -0.000000680 29 6 -0.000000173 0.000003469 -0.000000202 30 6 -0.000000086 0.000002772 -0.000000362 31 6 -0.000000359 0.000003884 0.000000123 32 1 0.000000625 -0.000001797 -0.000002384 33 1 -0.000000230 -0.000001614 0.000001644 34 1 0.000000019 -0.000003158 0.000000790 35 1 0.000000405 0.000002191 -0.000002578 36 1 0.000000598 0.000001327 -0.000003192 37 1 0.000000908 0.000000735 -0.000004428 38 1 -0.000000520 0.000001445 0.000001902 39 1 -0.000000266 0.000002601 0.000000470 40 1 0.000000415 -0.000002926 -0.000001009 41 1 -0.000000236 0.000002756 0.000000243 42 1 -0.000000333 -0.000004173 0.000002980 43 1 0.000000636 -0.000003415 -0.000001635 44 1 -0.000001339 0.000000425 0.000006222 45 1 0.000000405 -0.000001620 -0.000001364 46 1 -0.000000068 0.000002883 -0.000000529 47 1 0.000000153 0.000000353 -0.000000708 48 1 -0.000000352 0.000004889 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000056 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.55D-11 DEPred=-3.03D-12 R=-5.10D+00 Trust test=-5.10D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.42855149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 -0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 -0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 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0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 -0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 -0.00000 -1.01147 D11 1.06427 -0.00000 0.00000 -0.00000 -0.00000 1.06427 D12 3.13143 -0.00000 0.00000 -0.00000 -0.00000 3.13143 D13 1.97090 0.00000 0.00000 0.00000 0.00000 1.97090 D14 -2.23654 0.00000 0.00000 0.00000 0.00000 -2.23654 D15 -0.16938 0.00000 0.00000 0.00000 0.00000 -0.16938 D16 -0.02085 -0.00000 0.00000 -0.00000 -0.00000 -0.02085 D17 3.12719 0.00000 0.00000 0.00000 0.00000 3.12719 D18 -3.01606 -0.00000 0.00000 -0.00001 -0.00001 -3.01606 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13132 0.00000 0.00000 0.00000 0.00000 3.13132 D22 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D23 -3.13916 -0.00000 0.00000 0.00000 0.00000 -3.13916 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13246 -0.00000 0.00000 -0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00000 0.00001 0.00001 0.01708 D27 -3.13131 0.00000 0.00000 0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92515 0.00000 0.00000 -0.00000 -0.00000 -0.92515 D31 1.22959 0.00000 0.00000 -0.00000 -0.00000 1.22959 D32 -3.00418 0.00000 0.00000 -0.00000 -0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 -0.00000 -2.98631 D34 -0.83156 -0.00000 0.00000 -0.00000 -0.00000 -0.83157 D35 1.21785 0.00000 0.00000 -0.00000 -0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 -0.00000 1.16971 D37 -2.95873 0.00000 0.00000 -0.00000 -0.00000 -2.95874 D38 -0.90932 0.00000 0.00000 -0.00000 -0.00000 -0.90932 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28799 D40 -0.79417 0.00000 0.00000 0.00000 0.00000 -0.79417 D41 -2.89831 0.00000 0.00000 0.00000 0.00000 -2.89831 D42 -2.94953 0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25150 0.00000 0.00000 0.00000 0.00000 1.25150 D44 -0.85264 -0.00000 0.00000 0.00000 0.00000 -0.85264 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91573 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.03996 0.00000 0.00000 0.00000 0.00000 -3.03996 D49 0.10134 0.00000 0.00000 0.00000 0.00000 0.10134 D50 1.18383 0.00000 0.00000 0.00000 0.00000 1.18383 D51 -1.95806 0.00000 0.00000 0.00000 0.00000 -1.95805 D52 -0.93765 0.00000 0.00000 0.00000 0.00000 -0.93765 D53 2.20365 0.00000 0.00000 0.00000 0.00000 2.20366 D54 1.12646 0.00000 0.00000 -0.00000 -0.00000 1.12646 D55 -0.97293 0.00000 0.00000 -0.00000 -0.00000 -0.97293 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04228 -0.00000 0.00000 -0.00000 -0.00000 -1.04228 D58 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 D59 1.04744 -0.00000 0.00000 -0.00000 -0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00000 -0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00000 -0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 -0.00000 -0.00000 -1.02360 D63 1.84488 0.00000 0.00000 0.00001 0.00001 1.84489 D64 -1.29066 0.00000 0.00000 0.00001 0.00001 -1.29065 D65 -2.27490 0.00000 0.00000 0.00001 0.00001 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0.00000 0.00000 0.00000 -0.00564 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 0.00000 0.00001 0.00001 -3.13940 D87 -3.13993 -0.00000 0.00000 -0.00001 -0.00001 -3.13993 D88 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D89 -3.06970 0.00000 0.00000 0.00005 0.00005 -3.06965 D90 0.07160 0.00000 0.00000 0.00005 0.00005 0.07165 D91 0.07391 0.00000 0.00000 0.00006 0.00006 0.07397 D92 -3.06797 0.00000 0.00000 0.00006 0.00006 -3.06792 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00259 -0.00000 0.00000 0.00000 0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 -0.00000 0.00000 0.00000 0.00000 -3.13957 D102 0.00744 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13385 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.803242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564555 2.599856 2 9 0 -3.557525 -0.954933 1.730067 3 9 0 -6.923277 -0.957166 -1.512505 4 8 0 -0.782775 0.322815 -1.210382 5 7 0 -2.190299 1.985956 0.815385 6 7 0 1.565137 -1.041409 0.233805 7 7 0 -1.982443 2.729206 -0.292506 8 7 0 -3.806069 3.454709 0.810795 9 7 0 8.666778 0.761394 -1.745558 10 6 0 -1.503944 -0.181648 -0.113381 11 6 0 -0.863047 -1.543071 0.272773 12 6 0 -1.380793 0.813999 1.059556 13 6 0 -2.968586 -0.394125 -0.487053 14 6 0 -0.774478 -2.470814 -0.935605 15 6 0 0.493388 -1.361063 0.887110 16 6 0 -3.929601 -0.772980 0.443077 17 6 0 -3.407203 -0.213537 -1.795960 18 6 0 2.658289 -0.932646 1.062061 19 6 0 -5.260554 -0.968887 0.133988 20 6 0 -4.733957 -0.399626 -2.159413 21 6 0 -3.286092 2.421711 1.449370 22 6 0 2.398956 -1.179849 2.382906 23 6 0 -5.637165 -0.774505 -1.182764 24 6 0 3.955666 -0.572923 0.480655 25 6 0 -2.976459 3.597018 -0.247358 26 6 0 5.120980 -0.529141 1.253696 27 6 0 4.036743 -0.264942 -0.881324 28 6 0 6.333002 -0.185633 0.687546 29 6 0 5.244071 0.079189 -1.459161 30 6 0 6.400909 0.121027 -0.675744 31 6 0 7.650891 0.474473 -1.265733 32 1 0 -1.516430 -1.984719 1.025805 33 1 0 -0.338439 1.115720 1.144979 34 1 0 -1.705058 0.377102 1.998837 35 1 0 -0.101386 -2.047790 -1.676920 36 1 0 -1.756117 -2.607146 -1.386200 37 1 0 -0.393860 -3.444500 -0.632639 38 1 0 -1.026618 1.258975 -1.300830 39 1 0 -2.679425 0.074193 -2.539693 40 1 0 -5.971775 -1.258426 0.891830 41 1 0 -5.066942 -0.258659 -3.176649 42 1 0 -3.653556 1.968110 2.354573 43 1 0 3.073664 -1.158545 3.221177 44 1 0 -3.098441 4.356326 -1.001433 45 1 0 5.086164 -0.769710 2.306632 46 1 0 3.136896 -0.298895 -1.476840 47 1 0 7.227915 -0.155478 1.291780 48 1 0 5.297822 0.316213 -2.511826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941261 3.369685 6.040043 2.975045 0.000000 6 N 2.557699 5.337410 8.666595 3.075627 4.858650 7 N 5.852351 4.488270 6.284073 2.841199 1.350203 8 N 7.008629 4.511294 5.880420 4.799398 2.183568 9 N 9.328522 12.824170 15.686223 9.474852 11.222037 10 C 3.786714 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119267 6.344832 2.384895 3.809207 12 C 3.543445 2.883897 6.361733 2.398230 1.445131 13 C 4.970090 2.361562 4.124093 2.411426 2.822563 14 C 3.954059 4.141141 6.358590 2.807122 4.993326 15 C 1.743286 4.157573 7.805651 2.977165 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282607 17 C 6.197002 3.606263 3.605012 2.741932 3.624603 18 C 2.533484 6.251645 9.921461 4.310580 5.664617 19 C 6.520864 2.334089 2.340026 4.850394 4.315305 20 C 7.351504 4.101269 2.349992 4.127277 4.583734 21 C 5.785917 3.399146 5.780885 4.212629 1.338873 22 C 1.710330 5.996370 10.105832 5.029228 5.791434 23 C 7.462259 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625943 11.066695 5.110262 6.665793 25 C 6.972081 4.996810 6.157805 4.057101 2.083985 26 C 4.692452 8.701992 12.365241 6.453823 7.744200 27 C 4.963106 8.060295 10.999982 4.866364 6.835307 28 C 6.063484 9.975029 13.459733 7.382069 8.796523 29 C 6.277296 9.418529 12.211521 6.036897 8.004948 30 C 6.748448 10.301263 13.393901 7.206378 8.916854 31 C 8.171239 11.689594 14.646394 8.435212 10.171758 32 H 2.788484 2.392177 6.060765 3.295982 4.032943 33 H 3.236963 3.872008 7.397241 2.524651 2.072518 34 H 3.184660 2.297431 6.429588 3.339557 2.055341 35 H 4.386739 4.974615 6.910476 2.510323 5.181337 36 H 4.820728 3.960555 5.425673 3.092407 5.111954 37 H 3.909469 4.667880 7.042320 3.831150 5.900324 38 H 5.131482 4.526944 6.302910 0.971615 2.522107 39 H 6.390490 4.478951 4.486545 2.329412 3.892381 40 H 6.938885 2.573587 2.603256 5.817675 4.983113 41 H 8.298860 5.180636 2.589067 4.749568 5.408300 42 H 5.648148 2.990554 5.848300 4.863875 2.123802 43 H 2.442528 6.799819 11.062872 6.058488 6.586732 44 H 7.925323 5.990102 6.566869 4.655661 3.121571 45 H 4.421455 8.664877 12.603476 6.928741 7.922400 46 H 4.892309 7.451839 10.081749 3.977605 6.233285 47 H 6.760439 10.823906 14.448631 8.405994 9.670338 48 H 7.097878 9.900840 12.327830 6.218317 8.362436 6 7 8 9 10 6 N 0.000000 7 N 5.203831 0.000000 8 N 7.028360 2.251498 0.000000 9 N 7.589551 10.926553 13.013870 0.000000 10 C 3.206086 2.955354 4.401928 10.343932 0.000000 11 C 2.479771 4.452520 5.824831 10.010084 1.553492 12 C 3.578115 2.420345 3.594050 10.431929 1.543457 13 C 4.636082 3.281086 4.147205 11.760134 1.526418 14 C 2.980691 5.377077 6.881298 10.012019 2.539380 15 C 1.295235 4.924584 6.456222 8.845342 2.526131 16 C 5.505270 4.074041 4.245448 12.876847 2.557954 17 C 5.434104 3.598617 4.517775 12.113383 2.540567 18 C 1.375796 6.064684 7.816645 6.845030 4.389743 19 C 6.826806 4.960222 4.705506 14.159702 3.846174 20 C 6.768897 4.565715 4.953686 13.457301 3.829718 21 C 6.083192 2.197314 1.321074 12.483402 3.520756 22 C 2.309341 6.452534 7.902721 7.752305 4.739250 23 C 7.345139 5.140578 5.021298 14.397171 4.310287 24 C 2.448478 6.838345 8.750734 5.378755 5.505754 25 C 6.509426 1.320305 1.352107 12.076852 4.057656 26 C 3.734516 7.966566 9.785674 4.820134 6.773424 27 C 2.820505 6.748498 8.843573 4.820528 5.594273 28 C 4.865261 8.865857 10.773489 3.501909 7.877768 29 C 4.201955 7.784997 9.922292 3.501764 6.885846 30 C 5.056009 8.788063 10.840002 2.586259 7.930610 31 C 6.448481 9.941434 12.018973 1.159561 9.250374 32 H 3.318607 4.916929 5.905594 10.905014 2.132830 33 H 3.017788 2.715225 4.196071 9.464390 2.150590 34 H 3.977648 3.295389 3.911183 11.033728 2.194109 35 H 2.727816 5.317393 7.084554 9.207439 2.809682 36 H 4.013313 5.451976 6.765735 10.959605 2.750764 37 H 3.219200 6.383880 7.831076 10.051035 3.485416 38 H 3.789996 2.022843 4.123779 9.716342 1.926985 39 H 5.191644 3.547496 4.891113 11.394702 2.708173 40 H 7.568695 5.763561 5.187532 15.010754 4.704403 41 H 7.498558 5.172983 5.592728 13.845707 4.699414 42 H 6.386675 3.221632 2.148601 13.040624 3.915748 43 H 3.348696 7.281812 8.626864 7.722535 5.747008 44 H 7.239497 2.096557 2.144254 12.324676 4.891244 45 H 4.094882 8.304404 9.957663 5.620082 7.044984 46 H 2.438864 6.064624 8.217516 5.637023 4.838405 47 H 5.828484 9.780698 11.619535 3.483734 8.844237 48 H 4.828516 7.984370 10.186796 3.483564 7.229414 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524411 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482200 0.000000 16 C 3.166354 3.065121 1.390044 3.839036 4.483953 17 C 3.538368 3.649128 1.392205 3.573059 4.871374 18 C 3.659972 4.400563 5.861013 4.259169 2.213808 19 C 4.437006 4.368970 2.443186 4.850225 5.816256 20 C 4.712424 4.803993 2.431738 4.633033 6.126238 21 C 4.793227 2.523263 3.432125 5.994423 5.376800 22 C 3.901955 4.473611 6.137144 4.769674 2.429288 23 C 5.049900 5.066364 2.783885 5.155994 6.497084 24 C 4.919797 5.544049 6.993833 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491609 6.157063 26 C 6.148076 6.641895 8.275839 6.581760 4.716046 27 C 5.193601 5.854984 7.017604 5.293077 4.109040 28 C 7.334698 7.787188 9.377777 7.640219 5.960081 29 C 6.551963 7.125498 8.283523 6.557405 5.490748 30 C 7.512254 8.002898 9.385543 7.633568 6.287918 31 C 8.883953 9.332394 10.683356 8.931436 7.696349 32 H 1.090422 2.802205 2.632011 2.152652 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715759 1.085484 2.893259 4.193752 3.015015 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736589 39 H 3.718163 3.897223 2.125150 3.560755 4.885660 40 H 5.153965 5.039860 3.415769 5.641036 6.465979 41 H 5.587572 5.716967 3.413997 5.323641 6.974718 42 H 4.944615 2.859107 3.758215 6.230441 5.516700 43 H 4.933421 5.329702 7.130505 5.814558 3.485213 44 H 6.436107 4.443655 4.779983 7.212141 7.011160 45 H 6.334649 6.773837 8.533741 6.910353 4.843381 46 H 4.539676 5.299184 6.185924 4.506552 3.701971 47 H 8.272088 8.666237 10.353252 8.623243 6.853543 48 H 7.011935 7.589892 8.540362 6.864753 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410687 4.182268 6.836474 4.138222 4.804120 22 C 6.631675 7.218599 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887894 7.715178 1.466500 9.231234 9.083476 25 C 4.525711 4.135703 7.347300 5.119570 4.766331 26 C 9.090081 9.062555 2.502876 10.450998 10.430046 27 C 8.091648 7.500102 2.474411 9.379026 8.864357 28 C 10.282304 10.051874 3.768529 11.633162 11.429285 29 C 9.407495 8.662774 3.750552 10.676317 10.014023 30 C 10.429307 9.877544 4.258803 11.740243 11.245336 31 C 11.772169 11.092157 5.685480 13.067055 12.447778 32 H 2.762476 3.830727 4.305397 3.980668 4.796938 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200790 4.650998 4.234490 5.202747 35 H 4.557933 3.782470 4.044919 5.573189 4.940643 36 H 3.381487 2.936555 5.318355 4.156434 3.786626 37 H 4.560225 4.568663 4.300817 5.513718 5.517132 38 H 3.949350 2.842645 4.895405 4.994826 4.151203 39 H 3.343285 1.079623 6.517479 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837426 3.391493 1.079592 42 H 3.353147 4.695444 7.065716 4.017386 5.210519 43 H 7.544019 8.250233 2.210283 8.889651 9.512395 44 H 5.393257 4.648683 8.085243 5.858482 5.160902 45 H 9.206349 9.448697 2.733146 10.574244 10.794318 46 H 7.337997 6.552431 2.660210 8.576760 7.901036 47 H 11.206773 11.074440 4.640931 12.568372 12.452177 48 H 9.750032 8.750460 4.615133 10.960434 10.063459 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761457 8.800997 0.000000 24 C 7.896158 2.531850 9.738070 0.000000 25 C 2.087128 7.657143 5.202361 8.122363 0.000000 26 C 8.912052 3.017938 11.033323 1.399094 9.211236 27 C 8.140894 3.764917 9.692008 1.398718 8.031292 28 C 9.995279 4.397662 12.129705 2.417545 10.092005 29 C 9.311856 4.943818 10.918173 2.418289 9.023343 30 C 10.180729 5.202235 12.081981 2.792496 10.010048 31 C 11.435958 6.605465 13.346882 4.219193 11.123307 32 H 4.767362 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780930 6.088336 4.661779 3.880025 34 H 2.642349 4.406193 5.187509 5.937274 4.126707 35 H 6.316050 4.846362 5.701780 4.825976 6.494117 36 H 5.972495 5.788607 4.296801 6.344106 6.424784 37 H 6.863833 4.692758 5.909633 5.329518 7.510076 38 H 3.744433 5.590379 5.040449 5.599348 3.221511 39 H 4.668138 7.182935 3.363000 7.318859 4.213470 40 H 4.589897 8.502860 2.156405 9.959572 5.817646 41 H 5.635234 9.353977 2.137014 9.740744 5.274193 42 H 1.077115 6.822269 4.895855 8.238245 3.143541 43 H 7.510262 1.076282 9.768354 2.937915 8.440978 44 H 3.128000 8.504373 5.727428 8.732383 1.077059 45 H 9.000819 2.719396 11.276777 2.156604 9.518249 46 H 7.564336 4.027192 8.791861 2.139453 7.352746 47 H 10.826407 5.055564 13.115519 3.397027 10.980866 48 H 9.685442 5.882179 11.069328 3.398071 9.184510 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404270 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798959 6.118211 8.060069 7.492606 8.367419 33 H 5.702862 5.015411 6.812554 6.246628 7.051472 34 H 6.926132 6.455682 8.163735 7.767683 8.539652 35 H 6.178019 4.575547 7.103498 5.757202 6.927190 36 H 7.653863 6.268815 8.694711 7.498290 8.630455 37 H 6.516981 5.459091 7.590374 6.699686 7.673574 38 H 6.893179 5.304332 7.759159 6.382672 7.540147 39 H 8.694833 6.926190 9.576348 7.996835 9.269788 40 H 11.122590 10.212812 12.353144 11.537399 12.547649 41 H 11.112824 9.388590 12.037278 10.458532 11.743521 42 H 9.189160 8.637028 10.351277 9.863081 10.662401 43 H 2.908373 4.307733 4.241359 5.305490 5.281464 44 H 9.824066 8.501846 10.603498 9.386209 10.405838 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369715 3.318823 0.000000 34 H 9.909626 2.561361 1.772647 0.000000 35 H 8.162640 3.051402 4.245834 4.686476 0.000000 36 H 9.899631 2.502526 4.719789 4.512962 1.770743 37 H 8.970907 2.478218 4.894753 4.821675 1.768294 38 H 8.712970 4.021778 2.544818 3.482210 3.454301 39 H 10.416268 4.278370 4.487962 4.651817 3.448692 40 H 13.900901 4.516143 6.118426 4.701627 6.456240 41 H 12.881474 5.765938 6.551651 6.204201 5.486977 42 H 11.963615 4.685913 3.630384 2.540570 6.708077 43 H 6.614387 5.154725 4.596230 5.166093 5.904495 44 H 11.431832 6.842609 4.767203 5.174685 7.102910 45 H 4.570296 6.834545 5.859232 6.894245 6.664297 46 H 4.584629 5.546050 4.577447 5.998484 3.685802 47 H 2.667699 8.937585 7.673800 8.976724 8.130971 48 H 2.667345 8.015183 6.766009 8.330073 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061474 4.608890 2.381231 0.000000 40 H 4.977976 6.181914 5.966544 4.938703 0.000000 41 H 4.436515 6.201554 4.705967 2.493339 4.286115 42 H 6.206982 6.988948 4.556934 5.337573 4.233709 43 H 6.830311 5.665793 6.565460 8.234398 9.341082 44 H 7.102100 8.264603 3.738405 4.569298 6.585282 45 H 7.989367 6.769378 7.382103 9.192574 11.158787 46 H 5.410897 4.803514 4.448908 5.924394 9.460400 47 H 9.689947 8.521297 8.766962 10.624891 13.251727 48 H 7.718233 7.075984 6.507984 7.980967 11.877213 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468514 4.156261 9.291885 0.000000 45 H 11.550459 9.158638 2.244491 10.208197 0.000000 46 H 8.378181 8.119684 4.776438 7.795929 4.282052 47 H 13.082087 11.137574 4.688978 11.499949 2.448326 48 H 10.401961 10.321713 6.323695 9.439334 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200783270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3802619984 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1463. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000849 -0.000003445 -0.000002138 2 9 0.000000420 -0.000003375 -0.000000730 3 9 0.000000132 0.000000003 -0.000000503 4 8 -0.000000269 0.000001415 0.000000634 5 7 0.000000013 -0.000001774 0.000002636 6 7 0.000000582 0.000000116 -0.000001586 7 7 -0.000001481 -0.000000670 0.000004034 8 7 -0.000001666 -0.000002325 0.000004295 9 7 -0.000000395 0.000004828 0.000000357 10 6 -0.000000026 -0.000000240 0.000000039 11 6 0.000000347 -0.000000504 -0.000001898 12 6 -0.000000330 -0.000001631 0.000001330 13 6 0.000000061 -0.000000230 -0.000000231 14 6 0.000000601 0.000000950 -0.000003128 15 6 0.000000091 -0.000000980 -0.000001458 16 6 0.000000139 -0.000001721 -0.000000687 17 6 -0.000000081 0.000001389 0.000000270 18 6 0.000000435 -0.000000769 -0.000000970 19 6 0.000000301 -0.000001705 -0.000000694 20 6 -0.000000172 0.000001475 0.000000077 21 6 -0.000000148 -0.000002806 0.000003868 22 6 0.000000493 -0.000002303 -0.000001749 23 6 0.000000139 -0.000000052 -0.000000427 24 6 0.000000063 0.000000451 -0.000000984 25 6 -0.000000422 -0.000000019 0.000005772 26 6 0.000000341 -0.000000143 -0.000001043 27 6 -0.000000025 0.000002326 -0.000000653 28 6 0.000000114 0.000000943 -0.000000714 29 6 -0.000000154 0.000003442 -0.000000222 30 6 -0.000000105 0.000002735 -0.000000224 31 6 -0.000000315 0.000003904 0.000000108 32 1 0.000000671 -0.000001840 -0.000002367 33 1 -0.000000277 -0.000001651 0.000001662 34 1 0.000000062 -0.000003188 0.000000789 35 1 0.000000437 0.000002216 -0.000002606 36 1 0.000000613 0.000001343 -0.000003176 37 1 0.000000919 0.000000703 -0.000004416 38 1 -0.000000513 0.000001412 0.000001902 39 1 -0.000000285 0.000002604 0.000000478 40 1 0.000000409 -0.000002928 -0.000001025 41 1 -0.000000236 0.000002764 0.000000233 42 1 -0.000000478 -0.000004270 0.000003311 43 1 0.000000512 -0.000003378 -0.000001787 44 1 -0.000001422 0.000000416 0.000006206 45 1 0.000000402 -0.000001589 -0.000001322 46 1 -0.000000085 0.000002855 -0.000000570 47 1 0.000000080 0.000000385 -0.000000742 48 1 -0.000000345 0.000004861 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000086 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= 3.73D-11 DEPred=-1.80D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.46730140D-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= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63088 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09303 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90681 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 -0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 0.00000 0.00000 -0.00000 -0.00000 2.20754 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 -0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A71 2.07494 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A74 2.10058 -0.00000 0.00000 -0.00000 -0.00000 2.10058 A75 2.09044 0.00000 0.00000 0.00000 0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 -0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 -0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13050 0.00000 0.00000 0.00001 0.00001 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00001 0.00001 0.01448 D10 -1.01147 0.00000 0.00000 0.00000 0.00000 -1.01147 D11 1.06427 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.704360D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599843 2 9 0 -3.557523 -0.954961 1.730059 3 9 0 -6.923279 -0.957160 -1.512507 4 8 0 -0.782781 0.322835 -1.210377 5 7 0 -2.190307 1.985952 0.815406 6 7 0 1.565142 -1.041408 0.233795 7 7 0 -1.982451 2.729212 -0.292478 8 7 0 -3.806089 3.454692 0.810819 9 7 0 8.666797 0.761358 -1.745557 10 6 0 -1.503947 -0.181641 -0.113381 11 6 0 -0.863044 -1.543066 0.272759 12 6 0 -1.380799 0.813994 1.059566 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470796 -0.935629 15 6 0 0.493390 -1.361061 0.887097 16 6 0 -3.929601 -0.772991 0.443073 17 6 0 -3.407208 -0.213513 -1.795957 18 6 0 2.658291 -0.932643 1.062053 19 6 0 -5.260553 -0.968899 0.133983 20 6 0 -4.733962 -0.399602 -2.159410 21 6 0 -3.286105 2.421696 1.449390 22 6 0 2.398954 -1.179843 2.382898 23 6 0 -5.637168 -0.774499 -1.182766 24 6 0 3.955671 -0.572924 0.480650 25 6 0 -2.976468 3.597024 -0.247323 26 6 0 5.120967 -0.529055 1.253713 27 6 0 4.036769 -0.265036 -0.881349 28 6 0 6.332993 -0.185557 0.687565 29 6 0 5.244101 0.079085 -1.459185 30 6 0 6.400921 0.121009 -0.675745 31 6 0 7.650907 0.474445 -1.265732 32 1 0 -1.516425 -1.984725 1.025786 33 1 0 -0.338445 1.115717 1.144994 34 1 0 -1.705064 0.377087 1.998843 35 1 0 -0.101381 -2.047764 -1.676940 36 1 0 -1.756111 -2.607124 -1.386227 37 1 0 -0.393855 -3.444485 -0.632674 38 1 0 -1.026625 1.258996 -1.300815 39 1 0 -2.679433 0.074230 -2.539686 40 1 0 -5.971773 -1.258452 0.891821 41 1 0 -5.066949 -0.258621 -3.176644 42 1 0 -3.653570 1.968084 2.354588 43 1 0 3.073660 -1.158542 3.221170 44 1 0 -3.098451 4.356337 -1.001392 45 1 0 5.086135 -0.769544 2.306667 46 1 0 3.136936 -0.299053 -1.476882 47 1 0 7.227891 -0.155333 1.291817 48 1 0 5.297868 0.316037 -2.511865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433273 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518755 4.240062 6.279760 0.000000 5 N 4.941251 3.369695 6.040042 2.975043 0.000000 6 N 2.557699 5.337412 8.666600 3.075635 4.858660 7 N 5.852340 4.488278 6.284074 2.841197 1.350203 8 N 7.008621 4.511301 5.880405 4.799391 2.183569 9 N 9.328522 12.824182 15.686238 9.474873 11.222070 10 C 3.786709 2.865915 5.650499 1.406406 2.456053 11 C 2.829639 3.119264 6.344833 2.384895 3.809207 12 C 3.543436 2.883902 6.361732 2.398230 1.445130 13 C 4.970085 2.361563 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358591 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977166 4.290671 16 C 5.210127 1.351995 3.580547 3.719840 3.282612 17 C 6.196999 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251645 9.921463 4.310584 5.664620 19 C 6.520859 2.334088 2.340026 4.850395 4.315309 20 C 7.351501 4.101269 2.349992 4.127277 4.583730 21 C 5.785909 3.399155 5.780877 4.212625 1.338873 22 C 1.710329 5.996365 10.105830 5.029225 5.791425 23 C 7.462256 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625946 11.066701 5.110272 6.665805 25 C 6.972070 4.996822 6.157808 4.057099 2.083985 26 C 4.692451 8.701981 12.365238 6.453812 7.744165 27 C 4.963107 8.060318 11.000003 4.866407 6.835379 28 C 6.063483 9.975022 13.459733 7.382065 8.796501 29 C 6.277297 9.418552 12.211543 6.036938 8.005019 30 C 6.748448 10.301272 13.393914 7.206395 8.916880 31 C 8.171240 11.689605 14.646409 8.435232 10.171788 32 H 2.788484 2.392173 6.060766 3.295982 4.032946 33 H 3.236951 3.872011 7.397240 2.524652 2.072518 34 H 3.184653 2.297434 6.429585 3.339557 2.055341 35 H 4.386741 4.974613 6.910481 2.510324 5.181338 36 H 4.820731 3.960552 5.425675 3.092403 5.111953 37 H 3.909478 4.667872 7.042320 3.831150 5.900324 38 H 5.131475 4.526947 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892373 40 H 6.938880 2.573587 2.603255 5.817675 4.983119 41 H 8.298858 5.180637 2.589067 4.749568 5.408294 42 H 5.648142 2.990561 5.848288 4.863872 2.123803 43 H 2.442527 6.799812 11.062868 6.058484 6.586721 44 H 7.925312 5.990114 6.566872 4.655657 3.121571 45 H 4.421453 8.664853 12.603464 6.928713 7.922324 46 H 4.892313 7.451877 10.081781 3.977681 6.233406 47 H 6.760437 10.823890 14.448625 8.405978 9.670290 48 H 7.097881 9.900874 12.327862 6.218377 8.362542 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589552 10.926590 13.013915 0.000000 10 C 3.206094 2.955353 4.401923 10.343949 0.000000 11 C 2.479772 4.452519 5.824827 10.010087 1.553492 12 C 3.578126 2.420345 3.594050 10.431954 1.543457 13 C 4.636088 3.281086 4.147196 11.760151 1.526418 14 C 2.980688 5.377075 6.881292 10.012012 2.539380 15 C 1.295235 4.924583 6.456223 8.845344 2.526131 16 C 5.505274 4.074046 4.245445 12.876861 2.557954 17 C 5.434111 3.598612 4.517756 12.113402 2.540567 18 C 1.375796 6.064686 7.816651 6.845031 4.389746 19 C 6.826810 4.960226 4.705500 14.159715 3.846174 20 C 6.768904 4.565712 4.953665 13.457319 3.829719 21 C 6.083203 2.197313 1.321075 12.483439 3.520753 22 C 2.309340 6.452524 7.902715 7.752306 4.739246 23 C 7.345144 5.140579 5.021284 14.397186 4.310287 24 C 2.448478 6.838357 8.750750 5.378755 5.505761 25 C 6.509435 1.320305 1.352107 12.076892 4.057655 26 C 3.734519 7.966528 9.785639 4.820134 6.773413 27 C 2.820504 6.748578 8.843655 4.820528 5.594307 28 C 4.865264 8.865832 10.773467 3.501909 7.877763 29 C 4.201955 7.785078 9.922378 3.501764 6.885879 30 C 5.056010 8.788091 10.840036 2.586259 7.930624 31 C 6.448483 9.941468 12.019014 1.159561 9.250390 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017800 2.715226 4.196074 9.464419 2.150590 34 H 3.977658 3.295389 3.911184 11.033752 2.194109 35 H 2.727811 5.317392 7.084549 9.207432 2.809684 36 H 4.013310 5.451972 6.765725 10.959598 2.750762 37 H 3.219195 6.383879 7.831071 10.051022 3.485416 38 H 3.790005 2.022841 4.123773 9.716371 1.926985 39 H 5.191653 3.547486 4.891091 11.394723 2.708172 40 H 7.568698 5.763568 5.187531 15.010766 4.704404 41 H 7.498565 5.172976 5.592703 13.845726 4.699414 42 H 6.386686 3.221632 2.148601 13.040660 3.915746 43 H 3.348695 7.281801 8.626858 7.722536 5.747004 44 H 7.239506 2.096557 2.144253 12.324720 4.891243 45 H 4.094887 8.304322 9.957579 5.620081 7.044958 46 H 2.438861 6.064761 8.217650 5.637022 4.838462 47 H 5.828487 9.780644 11.619481 3.483735 8.844222 48 H 4.828514 7.984494 10.186925 3.483564 7.229461 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712427 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432120 5.994421 5.376802 22 C 3.901955 4.473604 6.137141 4.769678 2.429288 23 C 5.049901 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581897 3.464011 3.998344 6.491608 6.157063 26 C 6.148079 6.641870 8.275831 6.581778 4.716048 27 C 5.193602 5.855041 7.017633 5.293051 4.109041 28 C 7.334702 7.787174 9.377774 7.640233 5.960083 29 C 6.551964 7.125553 8.283552 6.557381 5.490749 30 C 7.512257 8.002919 9.385557 7.633563 6.287920 31 C 8.883956 9.332418 10.683372 8.931430 7.696350 32 H 1.090422 2.802207 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193753 3.015018 35 H 2.153178 4.161134 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718167 3.897219 2.125150 3.560762 4.885664 40 H 5.153964 5.039862 3.415769 5.641034 6.465978 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859107 3.758208 6.230439 5.516702 43 H 4.933420 5.329694 7.130501 5.814562 3.485213 44 H 6.436106 4.443655 4.779984 7.212139 7.011159 45 H 6.334655 6.773780 8.533721 6.910389 4.843385 46 H 4.539676 5.299281 6.185970 4.506501 3.701972 47 H 8.272092 8.666203 10.353240 8.623266 6.853545 48 H 7.011936 7.589973 8.540404 6.864714 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743563 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182256 6.836479 4.138221 4.804108 22 C 6.631671 7.218597 1.368574 7.985623 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715187 1.466500 9.231239 9.083484 25 C 4.525719 4.135697 7.347302 5.119578 4.766328 26 C 9.090072 9.062550 2.502876 10.450991 10.430043 27 C 8.091673 7.500131 2.474412 9.379048 8.864383 28 C 10.282299 10.051874 3.768529 11.633159 11.429286 29 C 9.407520 8.662805 3.750553 10.676339 10.014051 30 C 10.429318 9.877559 4.258804 11.740253 11.245352 31 C 11.772182 11.092174 5.685481 13.067067 12.447795 32 H 2.762475 3.830729 4.305397 3.980667 4.796940 33 H 4.117804 4.453465 3.630851 5.440121 5.704020 34 H 2.948163 4.200786 4.651003 4.234488 5.202744 35 H 4.557934 3.782477 4.044918 5.573190 4.940651 36 H 3.381485 2.936558 5.318356 4.156433 3.786630 37 H 4.560220 4.568666 4.300819 5.513714 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151202 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402912 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353144 4.695431 7.065723 4.017381 5.210505 43 H 7.544014 8.250230 2.210283 8.889646 9.512393 44 H 5.393264 4.648677 8.085245 5.858489 5.160897 45 H 9.206329 9.448681 2.733147 10.574226 10.794305 46 H 7.338037 6.552477 2.660212 8.576795 7.901076 47 H 11.206761 11.074433 4.640932 12.568361 12.452171 48 H 9.750068 8.750503 4.615133 10.960467 10.063498 21 22 23 24 25 21 C 0.000000 22 C 6.794293 0.000000 23 C 4.761449 8.800995 0.000000 24 C 7.896171 2.531850 9.738077 0.000000 25 C 2.087128 7.657133 5.202363 8.122374 0.000000 26 C 8.912018 3.017935 11.033319 1.399095 9.211194 27 C 8.140968 3.764920 9.692031 1.398718 8.031376 28 C 9.995258 4.397660 12.129704 2.417545 10.091977 29 C 9.311930 4.943820 10.918197 2.418290 9.023429 30 C 10.180758 5.202235 12.081994 2.792497 10.010078 31 C 11.435991 6.605465 13.346897 4.219194 11.123343 32 H 4.767363 4.221349 4.829375 5.677517 5.908337 33 H 3.238354 3.780920 6.088336 4.661791 3.880025 34 H 2.642350 4.406188 5.187506 5.937285 4.126708 35 H 6.316049 4.846364 5.701784 4.825973 6.494117 36 H 5.972490 5.788610 4.296802 6.344104 6.424782 37 H 6.863831 4.692767 5.909632 5.329515 7.510076 38 H 3.744429 5.590373 5.040450 5.599359 3.221507 39 H 4.668123 7.182935 3.363000 7.318869 4.213459 40 H 4.589900 8.502856 2.156405 9.959576 5.817657 41 H 5.635219 9.353976 2.137014 9.740752 5.274185 42 H 1.077115 6.822265 4.895844 8.238259 3.143541 43 H 7.510254 1.076282 9.768350 2.937915 8.440966 44 H 3.128000 8.504362 5.727430 8.732394 1.077059 45 H 9.000741 2.719392 11.276763 2.156605 9.518159 46 H 7.564456 4.027196 8.791897 2.139454 7.352887 47 H 10.826357 5.055562 13.115512 3.397027 10.980805 48 H 9.685553 5.882182 11.069362 3.398071 9.184644 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446721 1.426697 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702830 5.015481 6.812535 6.246693 7.051496 34 H 6.926110 6.455732 8.163723 7.767731 8.539671 35 H 6.178035 4.575519 7.103510 5.757177 6.927185 36 H 7.653879 6.268791 8.694723 7.498268 8.630450 37 H 6.517012 5.459045 7.590397 6.699643 7.673564 38 H 6.893158 5.304393 7.759147 6.382733 7.540170 39 H 8.694830 6.926223 9.576349 7.996869 9.269806 40 H 11.122583 10.212831 12.353140 11.537420 12.547658 41 H 11.112823 9.388616 12.037281 10.458560 11.743537 42 H 9.189131 8.637096 10.351259 9.863150 10.662429 43 H 2.908368 4.307737 4.241356 5.305493 5.281465 44 H 9.824021 8.501933 10.603467 9.386301 10.405870 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140151 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369742 3.318823 0.000000 34 H 9.909647 2.561363 1.772647 0.000000 35 H 8.162634 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502527 4.719788 4.512962 1.770743 37 H 8.970896 2.478216 4.894754 4.821677 1.768294 38 H 8.712997 4.021778 2.544819 3.482209 3.454302 39 H 10.416288 4.278373 4.487960 4.651813 3.448702 40 H 13.900912 4.516142 6.118427 4.701626 6.456241 41 H 12.881492 5.765941 6.551649 6.204197 5.486986 42 H 11.963648 4.685915 3.630386 2.540571 6.708077 43 H 6.614388 5.154724 4.596219 5.166086 5.904497 44 H 11.431871 6.842611 4.767203 5.174685 7.102908 45 H 4.570295 6.834554 5.859160 6.894193 6.664329 46 H 4.584628 5.546045 4.577563 5.998566 3.685744 47 H 2.667699 8.937590 7.673758 8.976694 8.130992 48 H 2.667345 8.015178 6.766102 8.330142 5.952860 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061478 4.608896 2.381228 0.000000 40 H 4.977974 6.181909 5.966547 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206978 6.988947 4.556931 5.337560 4.233707 43 H 6.830315 5.665802 6.565454 8.234396 9.341076 44 H 7.102096 8.264601 3.738401 4.569285 6.585293 45 H 7.989399 6.769440 7.382055 9.192559 11.158769 46 H 5.410852 4.803428 4.449018 5.924445 9.460432 47 H 9.689968 8.521337 8.766932 10.624885 13.251716 48 H 7.718196 7.075917 6.508074 7.981014 11.877243 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392854 7.468760 0.000000 44 H 5.468505 4.156261 9.291872 0.000000 45 H 11.550448 9.158567 2.244480 10.208103 0.000000 46 H 8.378219 8.119793 4.776444 7.796076 4.282053 47 H 13.082083 11.137530 4.688973 11.499883 2.448325 48 H 10.402000 10.321815 6.323699 9.439478 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194557592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796394324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1296 812. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000518 -0.000002954 -0.000001904 2 9 0.000000406 -0.000003321 -0.000000855 3 9 0.000000058 -0.000000004 -0.000000561 4 8 -0.000000206 0.000001373 0.000000633 5 7 -0.000001006 -0.000001574 0.000003003 6 7 0.000000061 0.000000216 -0.000001332 7 7 -0.000000161 0.000000382 0.000004269 8 7 -0.000000121 -0.000001586 0.000005994 9 7 -0.000000436 0.000004834 0.000000404 10 6 0.000000006 -0.000000338 0.000000046 11 6 0.000000518 -0.000000723 -0.000001819 12 6 -0.000000063 -0.000001889 0.000001365 13 6 0.000000028 -0.000000234 -0.000000036 14 6 0.000000594 0.000001067 -0.000003039 15 6 0.000000693 -0.000001226 -0.000001912 16 6 0.000000381 -0.000001726 -0.000000547 17 6 -0.000000156 0.000001407 0.000000089 18 6 0.000000330 -0.000000479 -0.000001536 19 6 0.000000182 -0.000001723 -0.000000687 20 6 -0.000000020 0.000001528 -0.000000040 21 6 -0.000001024 -0.000003325 0.000003412 22 6 0.000000510 -0.000002764 -0.000001642 23 6 0.000000085 -0.000000072 -0.000000331 24 6 0.000000218 0.000000550 -0.000001029 25 6 -0.000001906 -0.000001476 0.000004310 26 6 0.000000156 -0.000000230 -0.000001033 27 6 -0.000000040 0.000002344 -0.000000495 28 6 0.000000074 0.000000891 -0.000000633 29 6 -0.000000263 0.000003467 -0.000000274 30 6 -0.000000169 0.000002740 -0.000000245 31 6 -0.000000124 0.000003929 -0.000000025 32 1 0.000000621 -0.000001777 -0.000002396 33 1 -0.000000245 -0.000001631 0.000001640 34 1 0.000000026 -0.000003147 0.000000784 35 1 0.000000408 0.000002194 -0.000002593 36 1 0.000000599 0.000001321 -0.000003198 37 1 0.000000917 0.000000735 -0.000004434 38 1 -0.000000483 0.000001424 0.000001895 39 1 -0.000000284 0.000002593 0.000000464 40 1 0.000000430 -0.000002925 -0.000000992 41 1 -0.000000243 0.000002752 0.000000244 42 1 -0.000000355 -0.000004158 0.000002914 43 1 0.000000669 -0.000003449 -0.000001608 44 1 -0.000001346 0.000000474 0.000006235 45 1 0.000000391 -0.000001622 -0.000001356 46 1 -0.000000058 0.000002884 -0.000000536 47 1 0.000000171 0.000000359 -0.000000705 48 1 -0.000000341 0.000004888 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000738 RMS 0.000000093 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= 2.32D-11 DEPred=-3.70D-11 R=-6.26D-01 Trust test=-6.26D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.40506520D-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= 1.48915795D-03 Quartic linear search produced a step of -0.70200. Iteration 1 RMS(Cart)= 0.00004246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 0.00000 2.65772 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 0.00000 2.73090 R9 2.53010 -0.00000 -0.00000 0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 -0.00000 0.00000 -0.00000 2.44764 R11 2.59988 0.00000 -0.00000 0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 0.00000 2.55511 R15 2.19125 -0.00000 -0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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-0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64391 -0.00000 -0.00000 0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 0.00000 -0.00000 1.56026 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.452922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564541 2.599860 2 9 0 -3.557529 -0.954945 1.730062 3 9 0 -6.923272 -0.957167 -1.512519 4 8 0 -0.782773 0.322822 -1.210373 5 7 0 -2.190306 1.985954 0.815393 6 7 0 1.565140 -1.041411 0.233806 7 7 0 -1.982447 2.729207 -0.292495 8 7 0 -3.806081 3.454702 0.810798 9 7 0 8.666781 0.761376 -1.745569 10 6 0 -1.503945 -0.181646 -0.113376 11 6 0 -0.863045 -1.543069 0.272776 12 6 0 -1.380800 0.813998 1.059564 13 6 0 -2.968585 -0.394125 -0.487054 14 6 0 -0.774476 -2.470809 -0.935604 15 6 0 0.493389 -1.361059 0.887112 16 6 0 -3.929602 -0.772986 0.443072 17 6 0 -3.407198 -0.213529 -1.795960 18 6 0 2.658290 -0.932641 1.062061 19 6 0 -5.260554 -0.968894 0.133978 20 6 0 -4.733951 -0.399619 -2.159418 21 6 0 -3.286103 2.421706 1.449374 22 6 0 2.398957 -1.179833 2.382909 23 6 0 -5.637161 -0.774506 -1.182774 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976463 3.597020 -0.247347 26 6 0 5.120981 -0.529132 1.253695 27 6 0 4.036746 -0.264956 -0.881329 28 6 0 6.333004 -0.185628 0.687543 29 6 0 5.244075 0.079170 -1.459169 30 6 0 6.400911 0.121018 -0.675750 31 6 0 7.650894 0.474459 -1.265741 32 1 0 -1.516428 -1.984719 1.025807 33 1 0 -0.338446 1.115721 1.144993 34 1 0 -1.705067 0.377098 1.998843 35 1 0 -0.101386 -2.047783 -1.676919 36 1 0 -1.756114 -2.607144 -1.386198 37 1 0 -0.393855 -3.444496 -0.632640 38 1 0 -1.026617 1.258982 -1.300819 39 1 0 -2.679420 0.074205 -2.539689 40 1 0 -5.971776 -1.258438 0.891817 41 1 0 -5.066934 -0.258647 -3.176654 42 1 0 -3.653571 1.968101 2.354574 43 1 0 3.073664 -1.158521 3.221180 44 1 0 -3.098442 4.356330 -1.001421 45 1 0 5.086164 -0.769689 2.306634 46 1 0 3.136900 -0.298917 -1.476845 47 1 0 7.227915 -0.155465 1.291778 48 1 0 5.297826 0.316183 -2.511836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433284 0.000000 3 F 8.723994 4.673602 0.000000 4 O 4.518752 4.240062 6.279760 0.000000 5 N 4.941252 3.369689 6.040042 2.975044 0.000000 6 N 2.557699 5.337415 8.666596 3.075627 4.858658 7 N 5.852340 4.488274 6.284073 2.841198 1.350203 8 N 7.008622 4.511298 5.880414 4.799396 2.183568 9 N 9.328522 12.824178 15.686219 9.474853 11.222053 10 C 3.786709 2.865915 5.650499 1.406407 2.456053 11 C 2.829640 3.119265 6.344833 2.384895 3.809207 12 C 3.543437 2.883900 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141136 6.358587 2.807124 4.993326 15 C 1.743286 4.157575 7.805653 2.977162 4.290672 16 C 5.210135 1.351995 3.580547 3.719839 3.282609 17 C 6.197001 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251651 9.921461 4.310576 5.664621 19 C 6.520867 2.334089 2.340026 4.850395 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583731 21 C 5.785912 3.399151 5.780881 4.212627 1.338873 22 C 1.710330 5.996375 10.105834 5.029220 5.791429 23 C 7.462262 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625949 11.066694 5.110260 6.665801 25 C 6.972071 4.996816 6.157807 4.057101 2.083985 26 C 4.692453 8.701999 12.365241 6.453818 7.744203 27 C 4.963105 8.060302 10.999980 4.866366 6.835323 28 C 6.063485 9.975036 13.459732 7.382065 8.796529 29 C 6.277296 9.418536 12.211518 6.036900 8.004966 30 C 6.748448 10.301271 13.393899 7.206377 8.916867 31 C 8.171239 11.689602 14.646391 8.435212 10.171773 32 H 2.788486 2.392176 6.060769 3.295982 4.032943 33 H 3.236950 3.872010 7.397240 2.524651 2.072517 34 H 3.184657 2.297433 6.429587 3.339557 2.055341 35 H 4.386742 4.974610 6.910470 2.510324 5.181337 36 H 4.820731 3.960547 5.425670 3.092411 5.111954 37 H 3.909477 4.667875 7.042320 3.831151 5.900324 38 H 5.131473 4.526945 6.302910 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892377 40 H 6.938890 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408296 42 H 5.648146 2.990557 5.848294 4.863874 2.123803 43 H 2.442528 6.799823 11.062873 6.058478 6.586722 44 H 7.925312 5.990108 6.566871 4.655660 3.121571 45 H 4.421455 8.664883 12.603477 6.928734 7.922398 46 H 4.892309 7.451846 10.081747 3.977612 6.233307 47 H 6.760439 10.823912 14.448630 8.405989 9.670342 48 H 7.097878 9.900848 12.327826 6.218323 8.362459 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589550 10.926565 13.013889 0.000000 10 C 3.206090 2.955353 4.401926 10.343936 0.000000 11 C 2.479771 4.452520 5.824830 10.010084 1.553492 12 C 3.578125 2.420345 3.594050 10.431942 1.543457 13 C 4.636084 3.281086 4.147202 11.760135 1.526418 14 C 2.980688 5.377077 6.881296 10.012013 2.539380 15 C 1.295235 4.924583 6.456224 8.845342 2.526130 16 C 5.505273 4.074043 4.245448 12.876850 2.557954 17 C 5.434104 3.598615 4.517767 12.113379 2.540567 18 C 1.375796 6.064684 7.816650 6.845031 4.389743 19 C 6.826808 4.960223 4.705505 14.159703 3.846174 20 C 6.768897 4.565713 4.953677 13.457296 3.829718 21 C 6.083202 2.197313 1.321075 12.483421 3.520755 22 C 2.309340 6.452524 7.902717 7.752305 4.739246 23 C 7.345140 5.140578 5.021293 14.397168 4.310287 24 C 2.448477 6.838350 8.750744 5.378755 5.505755 25 C 6.509432 1.320305 1.352107 12.076865 4.057656 26 C 3.734516 7.966565 9.785680 4.820134 6.773424 27 C 2.820505 6.748513 8.843591 4.820528 5.594278 28 C 4.865261 8.865859 10.773497 3.501909 7.877769 29 C 4.201955 7.785014 9.922313 3.501764 6.885851 30 C 5.056009 8.788073 10.840017 2.586259 7.930613 31 C 6.448481 9.941446 12.018991 1.159561 9.250378 32 H 3.318607 4.916929 5.905594 10.905013 2.132831 33 H 3.017800 2.715225 4.196071 9.464408 2.150590 34 H 3.977660 3.295389 3.911184 11.033745 2.194109 35 H 2.727813 5.317392 7.084550 9.207434 2.809681 36 H 4.013310 5.451977 6.765732 10.959600 2.750765 37 H 3.219193 6.383880 7.831075 10.051024 3.485416 38 H 3.789998 2.022842 4.123777 9.716346 1.926985 39 H 5.191643 3.547491 4.891104 11.394696 2.708172 40 H 7.568698 5.763563 5.187532 15.010757 4.704404 41 H 7.498557 5.172979 5.592717 13.845699 4.699414 42 H 6.386686 3.221632 2.148601 13.040645 3.915747 43 H 3.348696 7.281799 8.626857 7.722536 5.747003 44 H 7.239502 2.096557 2.144253 12.324688 4.891244 45 H 4.094882 8.304397 9.957662 5.620082 7.044983 46 H 2.438863 6.064645 8.217539 5.637023 4.838413 47 H 5.828484 9.780696 11.619541 3.483734 8.844237 48 H 4.828515 7.984393 10.186822 3.483564 7.229421 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166354 3.065122 1.390044 3.839032 4.483955 17 C 3.538370 3.649126 1.392204 3.573059 4.871374 18 C 3.659972 4.400568 5.861014 4.259168 2.213808 19 C 4.437006 4.368970 2.443186 4.850221 5.816258 20 C 4.712426 4.803992 2.431738 4.633033 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376803 22 C 3.901956 4.473607 6.137143 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155992 6.497086 24 C 4.919796 5.544058 6.993833 5.289804 3.574038 25 C 5.581897 3.464011 3.998345 6.491610 6.157063 26 C 6.148076 6.641900 8.275839 6.581759 4.716046 27 C 5.193601 5.854999 7.017606 5.293070 4.109040 28 C 7.334698 7.787196 9.377777 7.640218 5.960081 29 C 6.551962 7.125514 8.283525 6.557398 5.490748 30 C 7.512254 8.002910 9.385544 7.633563 6.287918 31 C 8.883953 9.332407 10.683357 8.931431 7.696349 32 H 1.090422 2.802204 2.632014 2.152652 2.108922 33 H 2.846950 1.088502 3.443957 4.169197 2.625431 34 H 2.715759 1.085484 2.893258 4.193752 3.015020 35 H 2.153178 4.161134 3.517272 1.086992 2.720221 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756102 3.736587 39 H 3.718165 3.897221 2.125150 3.560758 4.885659 40 H 5.153965 5.039860 3.415769 5.641032 6.465981 41 H 5.587574 5.716965 3.413997 5.323642 6.974718 42 H 4.944616 2.859107 3.758213 6.230439 5.516704 43 H 4.933421 5.329696 7.130502 5.814562 3.485213 44 H 6.436108 4.443655 4.779985 7.212141 7.011159 45 H 6.334650 6.773837 8.533740 6.910356 4.843382 46 H 4.539675 5.299204 6.185927 4.506542 3.701971 47 H 8.272089 8.666242 10.353251 8.623243 6.853543 48 H 7.011934 7.589912 8.540365 6.864743 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743557 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081292 2.420960 0.000000 21 C 3.410687 4.182263 6.836481 4.138222 4.804115 22 C 6.631677 7.218596 1.368574 7.985630 8.492340 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887897 7.715176 1.466500 9.231236 9.083474 25 C 4.525716 4.135701 7.347300 5.119575 4.766331 26 C 9.090084 9.062552 2.502876 10.451001 10.430043 27 C 8.091652 7.500100 2.474411 9.379028 8.864354 28 C 10.282306 10.051871 3.768529 11.633164 11.429281 29 C 9.407498 8.662772 3.750552 10.676318 10.014020 30 C 10.429310 9.877541 4.258803 11.740244 11.245332 31 C 11.772172 11.092153 5.685480 13.067056 12.447773 32 H 2.762478 3.830731 4.305398 3.980671 4.796943 33 H 4.117803 4.453465 3.630853 5.440120 5.704021 34 H 2.948164 4.200788 4.651007 4.234489 5.202746 35 H 4.557928 3.782467 4.044919 5.573183 4.940639 36 H 3.381481 2.936558 5.318355 4.156428 3.786627 37 H 4.560222 4.568665 4.300815 5.513716 5.517134 38 H 3.949351 2.842644 4.895402 4.994827 4.151202 39 H 3.343285 1.079623 6.517476 3.859897 2.142479 40 H 2.146512 3.859150 8.637892 1.078885 3.402913 41 H 3.828901 2.159415 8.837424 3.391493 1.079592 42 H 3.353146 4.695439 7.065726 4.017384 5.210513 43 H 7.544021 8.250229 2.210283 8.889654 9.512393 44 H 5.393261 4.648682 8.085242 5.858486 5.160901 45 H 9.206352 9.448693 2.733146 10.574246 10.794315 46 H 7.338001 6.552430 2.660210 8.576762 7.901034 47 H 11.206776 11.074436 4.640932 12.568374 12.452173 48 H 9.750036 8.750459 4.615133 10.960435 10.063455 21 22 23 24 25 21 C 0.000000 22 C 6.794297 0.000000 23 C 4.761454 8.800999 0.000000 24 C 7.896168 2.531850 9.738070 0.000000 25 C 2.087128 7.657134 5.202363 8.122367 0.000000 26 C 8.912059 3.017938 11.033323 1.399094 9.211235 27 C 8.140912 3.764917 9.692007 1.398718 8.031307 28 C 9.995288 4.397662 12.129704 2.417545 10.092007 29 C 9.311876 4.943818 10.918171 2.418289 9.023360 30 C 10.180745 5.202235 12.081980 2.792497 10.010058 31 C 11.435975 6.605465 13.346880 4.219194 11.123319 32 H 4.767361 4.221351 4.829378 5.677517 5.908336 33 H 3.238353 3.780922 6.088336 4.661789 3.880025 34 H 2.642350 4.406195 5.187508 5.937286 4.126708 35 H 6.316049 4.846365 5.701774 4.825973 6.494117 36 H 5.972492 5.788609 4.296798 6.344103 6.424787 37 H 6.863833 4.692763 5.909633 5.329512 7.510077 38 H 3.744432 5.590369 5.040449 5.599347 3.221510 39 H 4.668132 7.182930 3.363000 7.318855 4.213466 40 H 4.589899 8.502864 2.156405 9.959575 5.817652 41 H 5.635227 9.353974 2.137014 9.740740 5.274190 42 H 1.077115 6.822270 4.895850 8.238258 3.143541 43 H 7.510256 1.076282 9.768354 2.937915 8.440964 44 H 3.128000 8.504362 5.727430 8.732385 1.077059 45 H 9.000820 2.719397 11.276777 2.156605 9.518242 46 H 7.564358 4.027192 8.791860 2.139454 7.352767 47 H 10.826413 5.055565 13.115518 3.397027 10.980864 48 H 9.685466 5.882179 11.069326 3.398071 9.184534 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798960 6.118210 8.060070 7.492605 8.367418 33 H 5.702867 5.015432 6.812563 6.246650 7.051487 34 H 6.926141 6.455699 8.163746 7.767701 8.539667 35 H 6.178019 4.575540 7.103497 5.757195 6.927186 36 H 7.653862 6.268809 8.694709 7.498283 8.630450 37 H 6.516979 5.459079 7.590370 6.699673 7.673565 38 H 6.893174 5.304338 7.759156 6.382680 7.540149 39 H 8.694828 6.926187 9.576342 7.996831 9.269783 40 H 11.122594 10.212814 12.353148 11.537402 12.547652 41 H 11.112820 9.388586 12.037272 10.458526 11.743515 42 H 9.189171 8.637047 10.351290 9.863102 10.662419 43 H 2.908373 4.307734 4.241360 5.305490 5.281464 44 H 9.824062 8.501860 10.603497 9.386225 10.405847 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369732 3.318820 0.000000 34 H 9.909642 2.561359 1.772647 0.000000 35 H 8.162635 3.051402 4.245838 4.686478 0.000000 36 H 9.899626 2.502525 4.719791 4.512960 1.770743 37 H 8.970897 2.478218 4.894754 4.821676 1.768294 38 H 8.712973 4.021778 2.544818 3.482210 3.454302 39 H 10.416263 4.278374 4.487961 4.651815 3.448691 40 H 13.900904 4.516145 6.118426 4.701626 6.456234 41 H 12.881466 5.765943 6.551650 6.204199 5.486974 42 H 11.963635 4.685913 3.630384 2.540571 6.708076 43 H 6.614388 5.154726 4.596218 5.166092 5.904499 44 H 11.431842 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834547 5.859230 6.894250 6.664300 46 H 4.584629 5.546048 4.577473 5.998503 3.685791 47 H 2.667699 8.937586 7.673805 8.976733 8.130971 48 H 2.667345 8.015181 6.766034 8.330093 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935274 4.792656 0.000000 39 H 3.061481 4.608894 2.381229 0.000000 40 H 4.977968 6.181911 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705966 2.493339 4.286114 42 H 6.206978 6.988948 4.556933 5.337567 4.233709 43 H 6.830315 5.665800 6.565447 8.234391 9.341087 44 H 7.102103 8.264604 3.738404 4.569294 6.585288 45 H 7.989369 6.769381 7.382094 9.192568 11.158792 46 H 5.410888 4.803496 4.448921 5.924392 9.460402 47 H 9.689947 8.521296 8.766956 10.624885 13.251731 48 H 7.718224 7.075967 6.507996 7.980964 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392852 7.468765 0.000000 44 H 5.468511 4.156261 9.291869 0.000000 45 H 11.550455 9.158644 2.244492 10.208187 0.000000 46 H 8.378177 8.119706 4.776438 7.795950 4.282052 47 H 13.082081 11.137585 4.688979 11.499944 2.448326 48 H 10.401955 10.321738 6.323695 9.439358 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4199733253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801569943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-15144.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2373 716. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000670 -0.000003228 -0.000002002 2 9 0.000000421 -0.000003343 -0.000000786 3 9 0.000000136 0.000000003 -0.000000512 4 8 -0.000000232 0.000001372 0.000000601 5 7 -0.000000402 -0.000001695 0.000002791 6 7 0.000000436 0.000000237 -0.000001462 7 7 -0.000000768 -0.000000048 0.000004094 8 7 -0.000000795 -0.000001965 0.000005089 9 7 -0.000000376 0.000004836 0.000000354 10 6 0.000000042 -0.000000290 0.000000018 11 6 0.000000417 -0.000000632 -0.000001908 12 6 -0.000000248 -0.000001748 0.000001350 13 6 0.000000095 -0.000000225 -0.000000112 14 6 0.000000603 0.000000987 -0.000003106 15 6 0.000000415 -0.000001045 -0.000001619 16 6 0.000000118 -0.000001774 -0.000000544 17 6 -0.000000148 0.000001412 0.000000114 18 6 0.000000273 -0.000000623 -0.000001273 19 6 0.000000296 -0.000001699 -0.000000701 20 6 -0.000000175 0.000001475 0.000000050 21 6 -0.000000737 -0.000003025 0.000003717 22 6 0.000000549 -0.000002566 -0.000001718 23 6 0.000000130 -0.000000050 -0.000000420 24 6 0.000000147 0.000000476 -0.000001008 25 6 -0.000001260 -0.000000801 0.000005081 26 6 0.000000211 -0.000000121 -0.000001015 27 6 -0.000000001 0.000002259 -0.000000608 28 6 0.000000107 0.000000923 -0.000000696 29 6 -0.000000180 0.000003450 -0.000000213 30 6 -0.000000097 0.000002759 -0.000000314 31 6 -0.000000359 0.000003889 0.000000121 32 1 0.000000623 -0.000001837 -0.000002358 33 1 -0.000000231 -0.000001640 0.000001649 34 1 0.000000029 -0.000003186 0.000000809 35 1 0.000000424 0.000002212 -0.000002590 36 1 0.000000602 0.000001342 -0.000003184 37 1 0.000000908 0.000000732 -0.000004415 38 1 -0.000000516 0.000001430 0.000001915 39 1 -0.000000266 0.000002603 0.000000464 40 1 0.000000424 -0.000002924 -0.000001017 41 1 -0.000000226 0.000002759 0.000000244 42 1 -0.000000403 -0.000004212 0.000003121 43 1 0.000000586 -0.000003425 -0.000001707 44 1 -0.000001367 0.000000420 0.000006229 45 1 0.000000400 -0.000001583 -0.000001343 46 1 -0.000000059 0.000002866 -0.000000543 47 1 0.000000128 0.000000385 -0.000000712 48 1 -0.000000346 0.000004858 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000034 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= -6.78D-11 DEPred=-2.45D-11 R= 2.76D+00 Trust test= 2.76D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-3.26394973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35798 0.64202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 -0.00000 3.23205 R3 2.55490 0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 0.00000 2.49502 R13 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0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00001 -0.00000 -0.00001 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 -0.00001 -0.00000 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.092008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564556 2.599847 2 9 0 -3.557523 -0.954950 1.730062 3 9 0 -6.923279 -0.957161 -1.512505 4 8 0 -0.782779 0.322827 -1.210380 5 7 0 -2.190302 1.985953 0.815398 6 7 0 1.565139 -1.041408 0.233798 7 7 0 -1.982446 2.729209 -0.292489 8 7 0 -3.806074 3.454704 0.810816 9 7 0 8.666790 0.761374 -1.745555 10 6 0 -1.503946 -0.181645 -0.113382 11 6 0 -0.863046 -1.543069 0.272763 12 6 0 -1.380796 0.813994 1.059562 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470804 -0.935622 15 6 0 0.493388 -1.361063 0.887101 16 6 0 -3.929601 -0.772987 0.443074 17 6 0 -3.407207 -0.213523 -1.795958 18 6 0 2.658289 -0.932644 1.062055 19 6 0 -5.260554 -0.968893 0.133985 20 6 0 -4.733961 -0.399611 -2.159411 21 6 0 -3.286096 2.421703 1.449385 22 6 0 2.398955 -1.179848 2.382900 23 6 0 -5.637167 -0.774501 -1.182764 24 6 0 3.955668 -0.572923 0.480651 25 6 0 -2.976464 3.597019 -0.247337 26 6 0 5.120970 -0.529083 1.253708 27 6 0 4.036760 -0.265003 -0.881341 28 6 0 6.332995 -0.185581 0.687560 29 6 0 5.244090 0.079122 -1.459176 30 6 0 6.400916 0.121018 -0.675744 31 6 0 7.650901 0.474458 -1.265731 32 1 0 -1.516428 -1.984724 1.025792 33 1 0 -0.338442 1.115716 1.144987 34 1 0 -1.705061 0.377092 1.998840 35 1 0 -0.101384 -2.047774 -1.676934 36 1 0 -1.756114 -2.607134 -1.386218 37 1 0 -0.393857 -3.444492 -0.632662 38 1 0 -1.026622 1.258987 -1.300822 39 1 0 -2.679431 0.074214 -2.539690 40 1 0 -5.971774 -1.258440 0.891826 41 1 0 -5.066948 -0.258636 -3.176645 42 1 0 -3.653559 1.968097 2.354586 43 1 0 3.073661 -1.158549 3.221172 44 1 0 -3.098446 4.356332 -1.001408 45 1 0 5.086143 -0.769600 2.306655 46 1 0 3.136922 -0.298999 -1.476868 47 1 0 7.227897 -0.155380 1.291806 48 1 0 5.297852 0.316099 -2.511851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723987 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941252 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075631 4.858653 7 N 5.852342 4.488275 6.284075 2.841198 1.350203 8 N 7.008620 4.511302 5.880421 4.799396 2.183568 9 N 9.328522 12.824177 15.686234 9.474866 11.222055 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543437 2.883899 6.361732 2.398230 1.445131 13 C 4.970086 2.361562 4.124093 2.411427 2.822564 14 C 3.954061 4.141139 6.358591 2.807122 4.993326 15 C 1.743286 4.157571 7.805652 2.977165 4.290670 16 C 5.210128 1.351995 3.580547 3.719840 3.282610 17 C 6.196999 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251644 9.921462 4.310582 5.664617 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127278 4.583733 21 C 5.785909 3.399153 5.780884 4.212627 1.338873 22 C 1.710330 5.996366 10.105830 5.029227 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066698 5.110268 6.665797 25 C 6.972072 4.996815 6.157805 4.057098 2.083985 26 C 4.692452 8.701983 12.365238 6.453815 7.744173 27 C 4.963107 8.060309 10.999996 4.866391 6.835351 28 C 6.063484 9.975023 13.459733 7.382065 8.796504 29 C 6.277297 9.418543 12.211536 6.036923 8.004991 30 C 6.748448 10.301268 13.393910 7.206388 8.916867 31 C 8.171240 11.689600 14.646404 8.435224 10.171774 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236953 3.872009 7.397241 2.524651 2.072518 34 H 3.184653 2.297432 6.429586 3.339557 2.055341 35 H 4.386741 4.974614 6.910479 2.510323 5.181337 36 H 4.820730 3.960554 5.425675 3.092405 5.111954 37 H 3.909475 4.667876 7.042322 3.831150 5.900324 38 H 5.131477 4.526945 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938880 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749569 5.408297 42 H 5.648141 2.990562 5.848299 4.863875 2.123803 43 H 2.442527 6.799814 11.062869 6.058486 6.586725 44 H 7.925314 5.990108 6.566870 4.655657 3.121571 45 H 4.421453 8.664859 12.603467 6.928721 7.922346 46 H 4.892312 7.451863 10.081770 3.977655 6.233362 47 H 6.760437 10.823894 14.448626 8.405983 9.670303 48 H 7.097880 9.900862 12.327852 6.218356 8.362503 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926573 13.013892 0.000000 10 C 3.206090 2.955353 4.401928 10.343942 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578120 2.420345 3.594050 10.431943 1.543457 13 C 4.636085 3.281087 4.147206 11.760145 1.526418 14 C 2.980690 5.377076 6.881299 10.012016 2.539380 15 C 1.295235 4.924582 6.456222 8.845344 2.526131 16 C 5.505272 4.074045 4.245452 12.876856 2.557954 17 C 5.434108 3.598616 4.517771 12.113396 2.540567 18 C 1.375796 6.064683 7.816644 6.845031 4.389744 19 C 6.826808 4.960225 4.705511 14.159710 3.846174 20 C 6.768901 4.565715 4.953683 13.457314 3.829719 21 C 6.083196 2.197314 1.321075 12.483421 3.520756 22 C 2.309340 6.452527 7.902715 7.752305 4.739247 23 C 7.345142 5.140580 5.021299 14.397181 4.310287 24 C 2.448478 6.838349 8.750739 5.378755 5.505757 25 C 6.509429 1.320305 1.352107 12.076875 4.057654 26 C 3.734518 7.966537 9.785644 4.820134 6.773415 27 C 2.820505 6.748547 8.843622 4.820528 5.594294 28 C 4.865263 8.865836 10.773466 3.501909 7.877764 29 C 4.201956 7.785046 9.922343 3.501764 6.885867 30 C 5.056010 8.788077 10.840017 2.586259 7.930618 31 C 6.448483 9.941452 12.018992 1.159561 9.250384 32 H 3.318607 4.916930 5.905596 10.905014 2.132830 33 H 3.017792 2.715225 4.196071 9.464406 2.150590 34 H 3.977653 3.295389 3.911183 11.033741 2.194109 35 H 2.727814 5.317392 7.084553 9.207437 2.809682 36 H 4.013312 5.451975 6.765735 10.959603 2.750763 37 H 3.219197 6.383880 7.831077 10.051027 3.485416 38 H 3.790000 2.022842 4.123777 9.716359 1.926985 39 H 5.191649 3.547492 4.891106 11.394717 2.708173 40 H 7.568696 5.763566 5.187538 15.010761 4.704404 41 H 7.498562 5.172981 5.592723 13.845721 4.699414 42 H 6.386679 3.221632 2.148601 13.040641 3.915749 43 H 3.348696 7.281805 8.626858 7.722536 5.747006 44 H 7.239499 2.096557 2.144254 12.324701 4.891242 45 H 4.094885 8.304346 9.957600 5.620082 7.044966 46 H 2.438862 6.064711 8.217601 5.637022 4.838442 47 H 5.828486 9.780657 11.619491 3.483735 8.844226 48 H 4.828515 7.984448 10.186875 3.483564 7.229444 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876314 3.848188 2.482201 0.000000 16 C 3.166353 3.065121 1.390044 3.839036 4.483952 17 C 3.538369 3.649127 1.392204 3.573061 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816256 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793228 2.523263 3.432125 5.994424 5.376801 22 C 3.901955 4.473606 6.137142 4.769676 2.429287 23 C 5.049900 5.066363 2.783885 5.155995 6.497085 24 C 4.919798 5.544054 6.993836 5.289806 3.574038 25 C 5.581895 3.464010 3.998342 6.491607 6.157061 26 C 6.148078 6.641876 8.275833 6.581772 4.716047 27 C 5.193602 5.855019 7.017623 5.293061 4.109040 28 C 7.334700 7.787176 9.377774 7.640229 5.960082 29 C 6.551964 7.125532 8.283542 6.557391 5.490748 30 C 7.512256 8.002909 9.385551 7.633566 6.287919 31 C 8.883955 9.332407 10.683366 8.931434 7.696350 32 H 1.090422 2.802206 2.632011 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715759 1.085484 2.893258 4.193752 3.015016 35 H 2.153178 4.161133 3.517277 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727189 38 H 3.217832 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153965 5.039860 3.415769 5.641036 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758216 6.230443 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011158 45 H 6.334652 6.773796 8.533726 6.910377 4.843383 46 H 4.539676 5.299246 6.185954 4.506520 3.701972 47 H 8.272091 8.666212 10.353243 8.623259 6.853544 48 H 7.011936 7.589943 8.540389 6.864728 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743561 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410690 4.182265 6.836474 4.138225 4.804117 22 C 6.631672 7.218598 1.368574 7.985624 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715183 1.466500 9.231236 9.083481 25 C 4.525714 4.135698 7.347299 5.119573 4.766327 26 C 9.090074 9.062551 2.502876 10.450993 10.430044 27 C 8.091664 7.500121 2.474412 9.379040 8.864374 28 C 10.282300 10.051874 3.768529 11.633159 11.429286 29 C 9.407511 8.662794 3.750553 10.676331 10.014042 30 C 10.429313 9.877554 4.258803 11.740249 11.245347 31 C 11.772177 11.092168 5.685481 13.067063 12.447790 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948163 4.200788 4.650999 4.234488 5.202745 35 H 4.557934 3.782474 4.044919 5.573190 4.940647 36 H 3.381486 2.936557 5.318356 4.156435 3.786629 37 H 4.560223 4.568665 4.300818 5.513718 5.517134 38 H 3.949351 2.842645 4.895406 4.994827 4.151203 39 H 3.343285 1.079623 6.517483 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837429 3.391493 1.079592 42 H 3.353150 4.695442 7.065717 4.017389 5.210516 43 H 7.544015 8.250232 2.210283 8.889648 9.512394 44 H 5.393260 4.648678 8.085242 5.858485 5.160898 45 H 9.206334 9.448685 2.733146 10.574230 10.794308 46 H 7.338023 6.552461 2.660211 8.576783 7.901063 47 H 11.206763 11.074435 4.640931 12.568364 12.452173 48 H 9.750055 8.750489 4.615133 10.960456 10.063485 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761456 8.800996 0.000000 24 C 7.896162 2.531850 9.738074 0.000000 25 C 2.087128 7.657137 5.202360 8.122367 0.000000 26 C 8.912025 3.017936 11.033320 1.399095 9.211205 27 C 8.140939 3.764919 9.692023 1.398718 8.031344 28 C 9.995259 4.397660 12.129704 2.417545 10.091983 29 C 9.311901 4.943820 10.918189 2.418290 9.023396 30 C 10.180743 5.202235 12.081990 2.792497 10.010064 31 C 11.435974 6.605465 13.346892 4.219194 11.123327 32 H 4.767364 4.221349 4.829374 5.677517 5.908335 33 H 3.238352 3.780923 6.088336 4.661783 3.880026 34 H 2.642349 4.406190 5.187507 5.937279 4.126707 35 H 6.316050 4.846364 5.701783 4.825975 6.494115 36 H 5.972495 5.788609 4.296803 6.344105 6.424782 37 H 6.863834 4.692762 5.909634 5.329516 7.510074 38 H 3.744432 5.590375 5.040450 5.599353 3.221507 39 H 4.668132 7.182936 3.363000 7.318866 4.213462 40 H 4.589901 8.502856 2.156405 9.959573 5.817651 41 H 5.635229 9.353976 2.137014 9.740749 5.274187 42 H 1.077115 6.822264 4.895854 8.238250 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440972 44 H 3.128000 8.504366 5.727428 8.732387 1.077059 45 H 9.000762 2.719393 11.276766 2.156605 9.518187 46 H 7.564412 4.027195 8.791885 2.139454 7.352836 47 H 10.826368 5.055562 13.115513 3.397027 10.980822 48 H 9.685511 5.882181 11.069351 3.398071 9.184595 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702838 5.015454 6.812538 6.246668 7.051484 34 H 6.926115 6.455713 8.163724 7.767713 8.539662 35 H 6.178031 4.575530 7.103508 5.757187 6.927189 36 H 7.653874 6.268801 8.694720 7.498277 8.630453 37 H 6.517001 5.459061 7.590390 6.699659 7.673568 38 H 6.893163 5.304370 7.759149 6.382710 7.540160 39 H 8.694831 6.926212 9.576349 7.996857 9.269800 40 H 11.122584 10.212824 12.353140 11.537412 12.547654 41 H 11.112823 9.388608 12.037280 10.458551 11.743532 42 H 9.189135 8.637069 10.351259 9.863122 10.662414 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501900 10.603474 9.386266 10.405855 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369729 3.318822 0.000000 34 H 9.909638 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712986 4.021778 2.544818 3.482210 3.454301 39 H 10.416282 4.278371 4.487962 4.651815 3.448697 40 H 13.900908 4.516142 6.118426 4.701625 6.456241 41 H 12.881487 5.765939 6.551650 6.204199 5.486982 42 H 11.963631 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154724 4.596223 5.166089 5.904496 44 H 11.431853 6.842609 4.767203 5.174684 7.102907 45 H 4.570296 6.834550 5.859181 6.894208 6.664320 46 H 4.584628 5.546047 4.577521 5.998536 3.685766 47 H 2.667699 8.937588 7.673769 8.976701 8.130987 48 H 2.667345 8.015180 6.766067 8.330117 5.952876 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061477 4.608893 2.381230 0.000000 40 H 4.977976 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705967 2.493339 4.286114 42 H 6.206984 6.988951 4.556933 5.337570 4.233713 43 H 6.830313 5.665797 6.565457 8.234397 9.341077 44 H 7.102097 8.264601 3.738402 4.569290 6.585287 45 H 7.989388 6.769419 7.382069 9.192564 11.158773 46 H 5.410869 4.803458 4.448978 5.924428 9.460421 47 H 9.689962 8.521324 8.766940 10.624887 13.251718 48 H 7.718211 7.075941 6.508042 7.980998 11.877233 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392855 7.468760 0.000000 44 H 5.468508 4.156261 9.291878 0.000000 45 H 11.550451 9.158585 2.244483 10.208131 0.000000 46 H 8.378207 8.119753 4.776442 7.796023 4.282053 47 H 13.082084 11.137538 4.688974 11.499901 2.448325 48 H 10.401988 10.321777 6.323698 9.439425 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197243986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799080735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 591. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000735 -0.000003483 -0.000002103 2 9 0.000000382 -0.000003354 -0.000000845 3 9 0.000000107 0.000000001 -0.000000525 4 8 -0.000000269 0.000001379 0.000000640 5 7 -0.000000457 -0.000001733 0.000003211 6 7 0.000000222 -0.000000006 -0.000001394 7 7 -0.000001465 -0.000000906 0.000003463 8 7 -0.000001778 -0.000003025 0.000004371 9 7 -0.000000434 0.000004837 0.000000379 10 6 0.000000012 -0.000000279 0.000000038 11 6 0.000000460 -0.000000591 -0.000001804 12 6 -0.000000169 -0.000001833 0.000001323 13 6 0.000000012 -0.000000201 -0.000000172 14 6 0.000000611 0.000001042 -0.000003085 15 6 0.000000364 -0.000000866 -0.000001716 16 6 0.000000300 -0.000001695 -0.000000561 17 6 -0.000000083 0.000001389 0.000000222 18 6 0.000000400 -0.000000758 -0.000001359 19 6 0.000000273 -0.000001721 -0.000000651 20 6 -0.000000066 0.000001511 0.000000004 21 6 -0.000000107 -0.000002511 0.000003882 22 6 0.000000488 -0.000002280 -0.000001576 23 6 0.000000042 -0.000000077 -0.000000408 24 6 0.000000222 0.000000480 -0.000000962 25 6 -0.000000224 0.000000629 0.000005986 26 6 0.000000280 -0.000000177 -0.000001037 27 6 -0.000000040 0.000002336 -0.000000585 28 6 0.000000076 0.000000905 -0.000000709 29 6 -0.000000150 0.000003484 -0.000000240 30 6 -0.000000144 0.000002747 -0.000000226 31 6 -0.000000244 0.000003885 0.000000072 32 1 0.000000662 -0.000001829 -0.000002397 33 1 -0.000000265 -0.000001622 0.000001650 34 1 0.000000071 -0.000003136 0.000000755 35 1 0.000000409 0.000002187 -0.000002581 36 1 0.000000608 0.000001331 -0.000003185 37 1 0.000000914 0.000000712 -0.000004428 38 1 -0.000000513 0.000001434 0.000001894 39 1 -0.000000287 0.000002604 0.000000473 40 1 0.000000402 -0.000002929 -0.000001015 41 1 -0.000000243 0.000002758 0.000000232 42 1 -0.000000360 -0.000004184 0.000003052 43 1 0.000000590 -0.000003385 -0.000001685 44 1 -0.000001430 0.000000410 0.000006172 45 1 0.000000402 -0.000001606 -0.000001355 46 1 -0.000000098 0.000002879 -0.000000558 47 1 0.000000123 0.000000358 -0.000000736 48 1 -0.000000342 0.000004889 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000780 RMS 0.000000086 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= 2.82D-11 DEPred=-2.09D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-2.31989919D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 0.00000 0.00000 0.00000 0.00000 2.08316 A62 2.13277 -0.00000 0.00000 -0.00000 -0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 -0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 -0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02673 0.00000 0.00000 0.00001 0.00001 3.02674 D9 0.01448 0.00000 0.00000 0.00001 0.00001 0.01449 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 -1.01147 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-0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.288193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564556 2.599852 2 9 0 -3.557524 -0.954944 1.730064 3 9 0 -6.923276 -0.957166 -1.512507 4 8 0 -0.782777 0.322824 -1.210380 5 7 0 -2.190304 1.985955 0.815393 6 7 0 1.565140 -1.041409 0.233802 7 7 0 -1.982449 2.729209 -0.292496 8 7 0 -3.806084 3.454698 0.810800 9 7 0 8.666786 0.761378 -1.745559 10 6 0 -1.503945 -0.181644 -0.113380 11 6 0 -0.863045 -1.543068 0.272769 12 6 0 -1.380797 0.813999 1.059560 13 6 0 -2.968586 -0.394123 -0.487053 14 6 0 -0.774476 -2.470806 -0.935613 15 6 0 0.493389 -1.361061 0.887106 16 6 0 -3.929600 -0.772984 0.443075 17 6 0 -3.407204 -0.213527 -1.795959 18 6 0 2.658290 -0.932645 1.062058 19 6 0 -5.260553 -0.968892 0.133985 20 6 0 -4.733958 -0.399617 -2.159412 21 6 0 -3.286101 2.421704 1.449376 22 6 0 2.398956 -1.179844 2.382904 23 6 0 -5.637165 -0.774504 -1.182765 24 6 0 3.955669 -0.572924 0.480653 25 6 0 -2.976463 3.597024 -0.247342 26 6 0 5.120976 -0.529112 1.253702 27 6 0 4.036753 -0.264977 -0.881333 28 6 0 6.333000 -0.185608 0.687552 29 6 0 5.244083 0.079150 -1.459170 30 6 0 6.400914 0.121019 -0.675745 31 6 0 7.650898 0.474460 -1.265734 32 1 0 -1.516428 -1.984720 1.025799 33 1 0 -0.338442 1.115722 1.144985 34 1 0 -1.705060 0.377099 1.998840 35 1 0 -0.101384 -2.047779 -1.676926 36 1 0 -1.756114 -2.607137 -1.386209 37 1 0 -0.393857 -3.444493 -0.632651 38 1 0 -1.026621 1.258984 -1.300824 39 1 0 -2.679428 0.074208 -2.539690 40 1 0 -5.971774 -1.258437 0.891826 41 1 0 -5.066943 -0.258645 -3.176647 42 1 0 -3.653566 1.968097 2.354575 43 1 0 3.073663 -1.158540 3.221176 44 1 0 -3.098445 4.356334 -1.001415 45 1 0 5.086155 -0.769652 2.306644 46 1 0 3.136911 -0.298952 -1.476855 47 1 0 7.227908 -0.155429 1.291792 48 1 0 5.297839 0.316149 -2.511840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518759 4.240061 6.279760 0.000000 5 N 4.941260 3.369689 6.040042 2.975045 0.000000 6 N 2.557699 5.337412 8.666597 3.075631 4.858656 7 N 5.852351 4.488273 6.284072 2.841199 1.350203 8 N 7.008630 4.511293 5.880407 4.799394 2.183568 9 N 9.328522 12.824175 15.686228 9.474861 11.222053 10 C 3.786713 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543444 2.883900 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141138 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805651 2.977166 4.290672 16 C 5.210132 1.351995 3.580547 3.719839 3.282609 17 C 6.197002 3.606262 3.605012 2.741932 3.624600 18 C 2.533484 6.251646 9.921462 4.310583 5.664622 19 C 6.520863 2.334089 2.340026 4.850394 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583732 21 C 5.785918 3.399148 5.780879 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029227 5.791432 23 C 7.462259 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625945 11.066697 5.110267 6.665801 25 C 6.972080 4.996817 6.157811 4.057103 2.083985 26 C 4.692452 8.701990 12.365240 6.453821 7.744192 27 C 4.963106 8.060304 10.999989 4.866380 6.835336 28 C 6.063484 9.975028 13.459734 7.382069 8.796519 29 C 6.277296 9.418538 12.211528 6.036913 8.004977 30 C 6.748448 10.301268 13.393906 7.206385 8.916867 31 C 8.171239 11.689599 14.646399 8.435220 10.171773 32 H 2.788484 2.392175 6.060765 3.295982 4.032944 33 H 3.236963 3.872010 7.397240 2.524651 2.072518 34 H 3.184660 2.297434 6.429588 3.339557 2.055341 35 H 4.386739 4.974613 6.910477 2.510323 5.181337 36 H 4.820729 3.960553 5.425673 3.092405 5.111953 37 H 3.909471 4.667876 7.042319 3.831150 5.900324 38 H 5.131482 4.526945 6.302910 0.971615 2.522107 39 H 6.390490 4.478951 4.486545 2.329411 3.892377 40 H 6.938884 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408296 42 H 5.648149 2.990553 5.848290 4.863872 2.123803 43 H 2.442527 6.799817 11.062871 6.058486 6.586729 44 H 7.925322 5.990109 6.566874 4.655662 3.121571 45 H 4.421454 8.664870 12.603473 6.928732 7.922377 46 H 4.892310 7.451853 10.081760 3.977634 6.233331 47 H 6.760438 10.823902 14.448629 8.405990 9.670326 48 H 7.097879 9.900853 12.327841 6.218339 8.362477 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589551 10.926571 13.013894 0.000000 10 C 3.206090 2.955353 4.401924 10.343939 0.000000 11 C 2.479771 4.452520 5.824828 10.010085 1.553492 12 C 3.578122 2.420345 3.594050 10.431940 1.543457 13 C 4.636085 3.281085 4.147197 11.760141 1.526418 14 C 2.980689 5.377076 6.881293 10.012015 2.539380 15 C 1.295235 4.924585 6.456223 8.845343 2.526131 16 C 5.505272 4.074042 4.245442 12.876853 2.557954 17 C 5.434107 3.598614 4.517762 12.113389 2.540567 18 C 1.375796 6.064689 7.816652 6.845031 4.389745 19 C 6.826808 4.960222 4.705498 14.159707 3.846174 20 C 6.768900 4.565712 4.953671 13.457307 3.829718 21 C 6.083199 2.197313 1.321075 12.483420 3.520754 22 C 2.309341 6.452532 7.902722 7.752305 4.739249 23 C 7.345141 5.140577 5.021285 14.397176 4.310287 24 C 2.448478 6.838354 8.750746 5.378755 5.505757 25 C 6.509433 1.320305 1.352107 12.076869 4.057658 26 C 3.734517 7.966557 9.785669 4.820134 6.773421 27 C 2.820505 6.748531 8.843607 4.820528 5.594286 28 C 4.865262 8.865853 10.773488 3.501909 7.877768 29 C 4.201955 7.785030 9.922329 3.501764 6.885858 30 C 5.056009 8.788078 10.840021 2.586259 7.930616 31 C 6.448482 9.941451 12.018995 1.159561 9.250381 32 H 3.318607 4.916930 5.905592 10.905013 2.132831 33 H 3.017796 2.715225 4.196073 9.464404 2.150590 34 H 3.977654 3.295389 3.911184 11.033738 2.194109 35 H 2.727813 5.317393 7.084549 9.207435 2.809682 36 H 4.013311 5.451974 6.765727 10.959601 2.750763 37 H 3.219196 6.383880 7.831071 10.051028 3.485416 38 H 3.790001 2.022843 4.123776 9.716354 1.926985 39 H 5.191648 3.547491 4.891099 11.394709 2.708172 40 H 7.568696 5.763562 5.187525 15.010759 4.704404 41 H 7.498561 5.172978 5.592711 13.845713 4.699414 42 H 6.386681 3.221632 2.148601 13.040642 3.915745 43 H 3.348696 7.281810 8.626865 7.722536 5.747007 44 H 7.239504 2.096557 2.144254 12.324695 4.891246 45 H 4.094884 8.304380 9.957640 5.620082 7.044976 46 H 2.438863 6.064677 8.217568 5.637022 4.838426 47 H 5.828486 9.780684 11.619524 3.483735 8.844233 48 H 4.828515 7.984419 10.186847 3.483564 7.229432 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659972 4.400567 5.861015 4.259168 2.213808 19 C 4.437005 4.368970 2.443186 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793226 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473609 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497084 24 C 4.919797 5.544056 6.993836 5.289805 3.574038 25 C 5.581899 3.464011 3.998347 6.491612 6.157065 26 C 6.148077 6.641889 8.275837 6.581765 4.716047 27 C 5.193601 5.855007 7.017615 5.293067 4.109040 28 C 7.334699 7.787186 9.377776 7.640223 5.960082 29 C 6.551963 7.125520 8.283534 6.557396 5.490748 30 C 7.512255 8.002908 9.385549 7.633565 6.287919 31 C 8.883954 9.332405 10.683362 8.931433 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625433 34 H 2.715759 1.085484 2.893259 4.193752 3.015017 35 H 2.153178 4.161133 3.517276 1.086992 2.720220 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756100 3.736590 39 H 3.718165 3.897221 2.125150 3.560758 4.885661 40 H 5.153964 5.039861 3.415769 5.641035 6.465978 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944613 2.859106 3.758208 6.230437 5.516701 43 H 4.933420 5.329700 7.130503 5.814560 3.485213 44 H 6.436109 4.443656 4.779987 7.212143 7.011162 45 H 6.334651 6.773820 8.533735 6.910365 4.843383 46 H 4.539676 5.299220 6.185940 4.506533 3.701972 47 H 8.272090 8.666228 10.353249 8.623250 6.853544 48 H 7.011935 7.589923 8.540377 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743561 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410684 4.182261 6.836480 4.138219 4.804113 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715181 1.466500 9.231236 9.083479 25 C 4.525718 4.135705 7.347304 5.119578 4.766335 26 C 9.090079 9.062554 2.502876 10.450997 10.430045 27 C 8.091657 7.500112 2.474411 9.379034 8.864366 28 C 10.282303 10.051875 3.768529 11.633162 11.429286 29 C 9.407504 8.662785 3.750553 10.676325 10.014033 30 C 10.429311 9.877549 4.258803 11.740247 11.245342 31 C 11.772174 11.092163 5.685481 13.067060 12.447784 32 H 2.762476 3.830727 4.305397 3.980667 4.796939 33 H 4.117803 4.453465 3.630852 5.440121 5.704021 34 H 2.948165 4.200789 4.651001 4.234490 5.202746 35 H 4.557933 3.782472 4.044918 5.573188 4.940645 36 H 3.381485 2.936556 5.318355 4.156433 3.786627 37 H 4.560222 4.568663 4.300817 5.513716 5.517132 38 H 3.949351 2.842644 4.895408 4.994827 4.151202 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353141 4.695435 7.065722 4.017379 5.210509 43 H 7.544017 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648684 8.085247 5.858488 5.160905 45 H 9.206343 9.448691 2.733146 10.574238 10.794314 46 H 7.338012 6.552447 2.660211 8.576772 7.901050 47 H 11.206770 11.074438 4.640932 12.568369 12.452175 48 H 9.750045 8.750475 4.615133 10.960446 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794299 0.000000 23 C 4.761451 8.800997 0.000000 24 C 7.896167 2.531850 9.738073 0.000000 25 C 2.087129 7.657140 5.202366 8.122370 0.000000 26 C 8.912045 3.017937 11.033322 1.399094 9.211224 27 C 8.140924 3.764918 9.692016 1.398718 8.031326 28 C 9.995277 4.397661 12.129705 2.417545 10.091999 29 C 9.311886 4.943819 10.918181 2.418290 9.023377 30 C 10.180744 5.202235 12.081986 2.792497 10.010062 31 C 11.435975 6.605465 13.346888 4.219194 11.123323 32 H 4.767361 4.221349 4.829374 5.677517 5.908338 33 H 3.238353 3.780928 6.088336 4.661787 3.880024 34 H 2.642349 4.406192 5.187509 5.937280 4.126708 35 H 6.316048 4.846363 5.701780 4.825974 6.494120 36 H 5.972491 5.788608 4.296800 6.344104 6.424787 37 H 6.863831 4.692761 5.909632 5.329515 7.510079 38 H 3.744432 5.590377 5.040449 5.599354 3.221512 39 H 4.668130 7.182935 3.363000 7.318863 4.213469 40 H 4.589896 8.502859 2.156405 9.959574 5.817654 41 H 5.635225 9.353976 2.137014 9.740747 5.274194 42 H 1.077115 6.822270 4.895845 8.238254 3.143541 43 H 7.510261 1.076282 9.768352 2.937915 8.440974 44 H 3.128000 8.504370 5.727433 8.732390 1.077059 45 H 9.000796 2.719395 11.276773 2.156605 9.518220 46 H 7.564382 4.027193 8.791874 2.139454 7.352800 47 H 10.826395 5.055564 13.115517 3.397027 10.980848 48 H 9.685485 5.882180 11.069340 3.398071 9.184561 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447012 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367419 33 H 5.702855 5.015439 6.812551 6.246654 7.051484 34 H 6.926126 6.455701 8.163733 7.767702 8.539661 35 H 6.178024 4.575536 7.103502 5.757192 6.927187 36 H 7.653867 6.268805 8.694714 7.498281 8.630452 37 H 6.516990 5.459073 7.590380 6.699669 7.673568 38 H 6.893174 5.304355 7.759157 6.382696 7.540157 39 H 8.694833 6.926202 9.576348 7.996847 9.269794 40 H 11.122588 10.212819 12.353143 11.537407 12.547653 41 H 11.112824 9.388599 12.037279 10.458542 11.743526 42 H 9.189155 8.637056 10.351276 9.863110 10.662416 43 H 2.908372 4.307735 4.241359 5.305491 5.281464 44 H 9.824053 8.501882 10.603491 9.386246 10.405854 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369728 3.318824 0.000000 34 H 9.909635 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899627 2.502526 4.719789 4.512962 1.770743 37 H 8.970901 2.478217 4.894754 4.821676 1.768294 38 H 8.712981 4.021779 2.544818 3.482210 3.454301 39 H 10.416275 4.278371 4.487961 4.651815 3.448695 40 H 13.900906 4.516142 6.118426 4.701628 6.456239 41 H 12.881480 5.765939 6.551649 6.204200 5.486979 42 H 11.963632 4.685911 3.630385 2.540570 6.708075 43 H 6.614388 5.154725 4.596227 5.166090 5.904496 44 H 11.431850 6.842612 4.767202 5.174685 7.102912 45 H 4.570296 6.834549 5.859210 6.894228 6.664308 46 H 4.584629 5.546048 4.577491 5.998515 3.685780 47 H 2.667699 8.937587 7.673789 8.976715 8.130977 48 H 2.667345 8.015181 6.766044 8.330099 5.952885 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935269 4.792655 0.000000 39 H 3.061476 4.608892 2.381229 0.000000 40 H 4.977974 6.181911 5.966545 4.938703 0.000000 41 H 4.436516 6.201555 4.705966 2.493339 4.286114 42 H 6.206976 6.988945 4.556932 5.337564 4.233703 43 H 6.830313 5.665797 6.565458 8.234397 9.341080 44 H 7.102102 8.264605 3.738406 4.569297 6.585290 45 H 7.989378 6.769399 7.382088 9.192569 11.158782 46 H 5.410880 4.803481 4.448949 5.924412 9.460412 47 H 9.689954 8.521310 8.766953 10.624889 13.251724 48 H 7.718218 7.075958 6.508018 7.980983 11.877223 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392854 7.468766 0.000000 44 H 5.468515 4.156261 9.291880 0.000000 45 H 11.550455 9.158619 2.244488 10.208167 0.000000 46 H 8.378194 8.119725 4.776440 7.795986 4.282053 47 H 13.082086 11.137565 4.688977 11.499929 2.448326 48 H 10.401974 10.321753 6.323696 9.439390 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197413603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799250327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3154 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000552 -0.000002932 -0.000001919 2 9 0.000000428 -0.000003332 -0.000000785 3 9 0.000000155 0.000000009 -0.000000511 4 8 -0.000000163 0.000001405 0.000000626 5 7 -0.000000630 -0.000001762 0.000002635 6 7 0.000000433 0.000000353 -0.000001366 7 7 0.000000101 0.000000852 0.000004683 8 7 0.000000194 -0.000000971 0.000006152 9 7 -0.000000441 0.000004794 0.000000393 10 6 0.000000006 -0.000000312 0.000000016 11 6 0.000000394 -0.000000610 -0.000001895 12 6 -0.000000178 -0.000001818 0.000001358 13 6 0.000000060 -0.000000240 -0.000000115 14 6 0.000000602 0.000000971 -0.000003131 15 6 0.000000546 -0.000001337 -0.000001737 16 6 0.000000130 -0.000001797 -0.000000526 17 6 -0.000000182 0.000001413 0.000000076 18 6 0.000000253 -0.000000521 -0.000001325 19 6 0.000000268 -0.000001699 -0.000000730 20 6 -0.000000152 0.000001486 0.000000060 21 6 -0.000001281 -0.000003414 0.000003258 22 6 0.000000607 -0.000002751 -0.000001780 23 6 0.000000118 -0.000000052 -0.000000415 24 6 0.000000152 0.000000528 -0.000000976 25 6 -0.000002391 -0.000002246 0.000004000 26 6 0.000000130 -0.000000211 -0.000001038 27 6 -0.000000057 0.000002324 -0.000000554 28 6 0.000000062 0.000000899 -0.000000473 29 6 -0.000000346 0.000003399 -0.000000304 30 6 -0.000000192 0.000002721 -0.000000305 31 6 -0.000000018 0.000004026 -0.000000051 32 1 0.000000620 -0.000001793 -0.000002356 33 1 -0.000000224 -0.000001645 0.000001649 34 1 0.000000007 -0.000003212 0.000000823 35 1 0.000000424 0.000002210 -0.000002590 36 1 0.000000597 0.000001334 -0.000003186 37 1 0.000000912 0.000000734 -0.000004415 38 1 -0.000000501 0.000001420 0.000001910 39 1 -0.000000268 0.000002600 0.000000470 40 1 0.000000429 -0.000002925 -0.000001012 41 1 -0.000000233 0.000002761 0.000000249 42 1 -0.000000429 -0.000004220 0.000003130 43 1 0.000000584 -0.000003432 -0.000001714 44 1 -0.000001313 0.000000464 0.000006276 45 1 0.000000408 -0.000001580 -0.000001357 46 1 -0.000000028 0.000002849 -0.000000536 47 1 0.000000174 0.000000403 -0.000000707 48 1 -0.000000320 0.000004860 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001147 RMS 0.000000132 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= 5.91D-12 DEPred=-3.29D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.27730082D-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= 1.48915795D-03 Quartic linear search produced a step of -0.49351. Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 -0.00000 0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 -0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 -0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 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2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 -0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 -0.00000 -0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.832982D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564532 2.599862 2 9 0 -3.557530 -0.954947 1.730061 3 9 0 -6.923270 -0.957169 -1.512523 4 8 0 -0.782773 0.322825 -1.210371 5 7 0 -2.190310 1.985954 0.815396 6 7 0 1.565141 -1.041411 0.233806 7 7 0 -1.982450 2.729209 -0.292491 8 7 0 -3.806087 3.454699 0.810800 9 7 0 8.666784 0.761368 -1.745572 10 6 0 -1.503945 -0.181644 -0.113375 11 6 0 -0.863045 -1.543067 0.272777 12 6 0 -1.380802 0.813998 1.059566 13 6 0 -2.968584 -0.394124 -0.487054 14 6 0 -0.774475 -2.470807 -0.935603 15 6 0 0.493390 -1.361057 0.887113 16 6 0 -3.929601 -0.772987 0.443070 17 6 0 -3.407197 -0.213528 -1.795961 18 6 0 2.658291 -0.932639 1.062061 19 6 0 -5.260553 -0.968896 0.133976 20 6 0 -4.733950 -0.399618 -2.159419 21 6 0 -3.286108 2.421702 1.449375 22 6 0 2.398957 -1.179825 2.382909 23 6 0 -5.637160 -0.774506 -1.182776 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976468 3.597019 -0.247345 26 6 0 5.120982 -0.529133 1.253694 27 6 0 4.036747 -0.264957 -0.881330 28 6 0 6.333005 -0.185631 0.687542 29 6 0 5.244076 0.079166 -1.459170 30 6 0 6.400913 0.121014 -0.675752 31 6 0 7.650896 0.474453 -1.265744 32 1 0 -1.516427 -1.984718 1.025808 33 1 0 -0.338448 1.115723 1.144995 34 1 0 -1.705068 0.377098 1.998844 35 1 0 -0.101384 -2.047781 -1.676918 36 1 0 -1.756113 -2.607142 -1.386198 37 1 0 -0.393853 -3.444493 -0.632639 38 1 0 -1.026616 1.258985 -1.300817 39 1 0 -2.679418 0.074209 -2.539689 40 1 0 -5.971776 -1.258442 0.891813 41 1 0 -5.066932 -0.258645 -3.176655 42 1 0 -3.653576 1.968096 2.354574 43 1 0 3.073664 -1.158511 3.221181 44 1 0 -3.098448 4.356330 -1.001417 45 1 0 5.086166 -0.769690 2.306633 46 1 0 3.136901 -0.298917 -1.476846 47 1 0 7.227917 -0.155469 1.291776 48 1 0 5.297828 0.316178 -2.511837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433284 0.000000 3 F 8.723994 4.673602 0.000000 4 O 4.518748 4.240061 6.279760 0.000000 5 N 4.941247 3.369689 6.040041 2.975045 0.000000 6 N 2.557699 5.337416 8.666596 3.075628 4.858662 7 N 5.852335 4.488274 6.284072 2.841199 1.350203 8 N 7.008617 4.511297 5.880411 4.799396 2.183568 9 N 9.328522 12.824180 15.686219 9.474855 11.222060 10 C 3.786707 2.865914 5.650499 1.406407 2.456053 11 C 2.829640 3.119265 6.344833 2.384895 3.809207 12 C 3.543432 2.883900 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954065 4.141134 6.358587 2.807124 4.993326 15 C 1.743286 4.157576 7.805653 2.977161 4.290672 16 C 5.210134 1.351995 3.580547 3.719839 3.282609 17 C 6.197000 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251652 9.921462 4.310575 5.664623 19 C 6.520867 2.334089 2.340026 4.850395 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583730 21 C 5.785907 3.399149 5.780878 4.212627 1.338873 22 C 1.710330 5.996375 10.105834 5.029217 5.791427 23 C 7.462262 3.583579 1.340215 4.976944 4.847021 24 C 3.971426 7.625951 11.066694 5.110260 6.665805 25 C 6.972066 4.996815 6.157804 4.057101 2.083985 26 C 4.692453 8.702001 12.365241 6.453818 7.744208 27 C 4.963105 8.060304 10.999979 4.866367 6.835329 28 C 6.063484 9.975038 13.459732 7.382066 8.796535 29 C 6.277296 9.418538 12.211517 6.036901 8.004972 30 C 6.748448 10.301273 13.393899 7.206378 8.916874 31 C 8.171240 11.689604 14.646391 8.435214 10.171780 32 H 2.788487 2.392175 6.060770 3.295982 4.032943 33 H 3.236945 3.872010 7.397240 2.524651 2.072517 34 H 3.184652 2.297434 6.429587 3.339557 2.055341 35 H 4.386744 4.974609 6.910470 2.510324 5.181338 36 H 4.820733 3.960545 5.425669 3.092412 5.111954 37 H 3.909480 4.667874 7.042320 3.831151 5.900324 38 H 5.131468 4.526946 6.302911 0.971615 2.522107 39 H 6.390486 4.478951 4.486545 2.329412 3.892376 40 H 6.938890 2.573587 2.603255 5.817675 4.983115 41 H 8.298860 5.180636 2.589067 4.749568 5.408295 42 H 5.648141 2.990555 5.848291 4.863874 2.123803 43 H 2.442528 6.799824 11.062874 6.058474 6.586720 44 H 7.925307 5.990108 6.566868 4.655660 3.121571 45 H 4.421455 8.664885 12.603477 6.928733 7.922402 46 H 4.892309 7.451847 10.081746 3.977613 6.233312 47 H 6.760439 10.823915 14.448630 8.405989 9.670348 48 H 7.097878 9.900850 12.327826 6.218325 8.362466 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589551 10.926573 13.013899 0.000000 10 C 3.206091 2.955354 4.401926 10.343938 0.000000 11 C 2.479770 4.452520 5.824829 10.010084 1.553492 12 C 3.578128 2.420345 3.594050 10.431948 1.543457 13 C 4.636085 3.281086 4.147201 11.760137 1.526418 14 C 2.980686 5.377078 6.881295 10.012011 2.539380 15 C 1.295235 4.924583 6.456224 8.845343 2.526130 16 C 5.505273 4.074043 4.245446 12.876852 2.557954 17 C 5.434104 3.598614 4.517765 12.113380 2.540567 18 C 1.375796 6.064686 7.816652 6.845031 4.389744 19 C 6.826809 4.960223 4.705502 14.159704 3.846174 20 C 6.768897 4.565712 4.953674 13.457296 3.829718 21 C 6.083205 2.197313 1.321075 12.483430 3.520754 22 C 2.309340 6.452522 7.902716 7.752305 4.739245 23 C 7.345140 5.140577 5.021290 14.397169 4.310287 24 C 2.448477 6.838354 8.750749 5.378755 5.505756 25 C 6.509436 1.320305 1.352107 12.076875 4.057656 26 C 3.734516 7.966569 9.785685 4.820135 6.773425 27 C 2.820505 6.748518 8.843597 4.820528 5.594280 28 C 4.865261 8.865864 10.773504 3.501909 7.877771 29 C 4.201955 7.785020 9.922321 3.501764 6.885853 30 C 5.056009 8.788079 10.840026 2.586259 7.930615 31 C 6.448481 9.941453 12.019001 1.159561 9.250380 32 H 3.318607 4.916929 5.905593 10.905013 2.132831 33 H 3.017804 2.715224 4.196071 9.464415 2.150590 34 H 3.977662 3.295389 3.911184 11.033750 2.194109 35 H 2.727811 5.317394 7.084550 9.207432 2.809682 36 H 4.013309 5.451978 6.765730 10.959598 2.750764 37 H 3.219191 6.383881 7.831074 10.051021 3.485416 38 H 3.789999 2.022844 4.123778 9.716349 1.926985 39 H 5.191644 3.547490 4.891101 11.394697 2.708172 40 H 7.568698 5.763563 5.187530 15.010758 4.704404 41 H 7.498557 5.172978 5.592714 13.845698 4.699414 42 H 6.386689 3.221632 2.148601 13.040654 3.915746 43 H 3.348696 7.281795 8.626854 7.722536 5.747002 44 H 7.239506 2.096557 2.144254 12.324698 4.891244 45 H 4.094882 8.304400 9.957667 5.620082 7.044983 46 H 2.438864 6.064651 8.217544 5.637023 4.838414 47 H 5.828484 9.780701 11.619548 3.483735 8.844238 48 H 4.828515 7.984401 10.186830 3.483564 7.229423 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054165 0.000000 15 C 1.500150 2.876317 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839031 4.483955 17 C 3.538370 3.649126 1.392205 3.573060 4.871374 18 C 3.659972 4.400570 5.861014 4.259167 2.213808 19 C 4.437006 4.368970 2.443186 4.850220 5.816258 20 C 4.712426 4.803991 2.431738 4.633033 6.126239 21 C 4.793227 2.523263 3.432122 5.994421 5.376803 22 C 3.901956 4.473606 6.137142 4.769678 2.429288 23 C 5.049901 5.066363 2.783885 5.155991 6.497086 24 C 4.919796 5.544061 6.993834 5.289802 3.574038 25 C 5.581897 3.464011 3.998343 6.491609 6.157063 26 C 6.148076 6.641903 8.275839 6.581758 4.716046 27 C 5.193601 5.855003 7.017607 5.293069 4.109040 28 C 7.334698 7.787200 9.377778 7.640216 5.960081 29 C 6.551962 7.125519 8.283526 6.557396 5.490748 30 C 7.512254 8.002915 9.385545 7.633561 6.287918 31 C 8.883953 9.332413 10.683359 8.931429 7.696349 32 H 1.090422 2.802204 2.632015 2.152652 2.108922 33 H 2.846951 1.088502 3.443957 4.169197 2.625432 34 H 2.715759 1.085484 2.893259 4.193751 3.015020 35 H 2.153178 4.161134 3.517271 1.086992 2.720221 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756102 3.736585 39 H 3.718166 3.897221 2.125150 3.560760 4.885659 40 H 5.153965 5.039861 3.415769 5.641030 6.465982 41 H 5.587575 5.716965 3.413997 5.323642 6.974718 42 H 4.944614 2.859107 3.758210 6.230437 5.516704 43 H 4.933421 5.329694 7.130502 5.814563 3.485213 44 H 6.436108 4.443655 4.779984 7.212141 7.011159 45 H 6.334649 6.773840 8.533741 6.910354 4.843381 46 H 4.539675 5.299207 6.185927 4.506541 3.701971 47 H 8.272089 8.666246 10.353252 8.623241 6.853543 48 H 7.011934 7.589917 8.540366 6.864741 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743557 0.000000 19 C 1.380345 2.780317 7.973127 0.000000 20 C 2.749424 1.388166 8.081291 2.420960 0.000000 21 C 3.410685 4.182261 6.836483 4.138220 4.804112 22 C 6.631677 7.218595 1.368574 7.985630 8.492340 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887898 7.715176 1.466500 9.231237 9.083474 25 C 4.525715 4.135699 7.347303 5.119573 4.766327 26 C 9.090085 9.062552 2.502876 10.451002 10.430043 27 C 8.091653 7.500100 2.474411 9.379028 8.864354 28 C 10.282308 10.051871 3.768529 11.633165 11.429281 29 C 9.407500 8.662773 3.750552 10.676319 10.014019 30 C 10.429311 9.877541 4.258803 11.740245 11.245332 31 C 11.772174 11.092154 5.685481 13.067057 12.447774 32 H 2.762478 3.830732 4.305398 3.980671 4.796944 33 H 4.117803 4.453464 3.630855 5.440120 5.704020 34 H 2.948165 4.200789 4.651008 4.234490 5.202746 35 H 4.557927 3.782467 4.044918 5.573182 4.940639 36 H 3.381479 2.936558 5.318354 4.156426 3.786628 37 H 4.560221 4.568665 4.300815 5.513715 5.517134 38 H 3.949351 2.842644 4.895400 4.994827 4.151203 39 H 3.343285 1.079623 6.517475 3.859897 2.142479 40 H 2.146512 3.859150 8.637893 1.078885 3.402913 41 H 3.828901 2.159415 8.837423 3.391493 1.079592 42 H 3.353144 4.695436 7.065729 4.017381 5.210510 43 H 7.544021 8.250228 2.210283 8.889654 9.512392 44 H 5.393260 4.648679 8.085244 5.858484 5.160898 45 H 9.206353 9.448693 2.733146 10.574247 10.794315 46 H 7.338002 6.552430 2.660210 8.576762 7.901034 47 H 11.206777 11.074437 4.640931 12.568375 12.452173 48 H 9.750037 8.750459 4.615133 10.960436 10.063455 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761451 8.800999 0.000000 24 C 7.896173 2.531850 9.738070 0.000000 25 C 2.087128 7.657132 5.202360 8.122372 0.000000 26 C 8.912064 3.017938 11.033323 1.399094 9.211240 27 C 8.140918 3.764917 9.692007 1.398718 8.031313 28 C 9.995295 4.397662 12.129704 2.417545 10.092014 29 C 9.311883 4.943818 10.918171 2.418289 9.023367 30 C 10.180753 5.202235 12.081980 2.792497 10.010066 31 C 11.435984 6.605465 13.346881 4.219194 11.123328 32 H 4.767360 4.221351 4.829379 5.677516 5.908335 33 H 3.238353 3.780921 6.088336 4.661794 3.880024 34 H 2.642350 4.406193 5.187509 5.937289 4.126708 35 H 6.316048 4.846365 5.701774 4.825972 6.494117 36 H 5.972490 5.788610 4.296797 6.344102 6.424785 37 H 6.863831 4.692765 5.909632 5.329510 7.510077 38 H 3.744432 5.590365 5.040450 5.599347 3.221511 39 H 4.668129 7.182929 3.363000 7.318854 4.213463 40 H 4.589896 8.502865 2.156405 9.959576 5.817650 41 H 5.635224 9.353974 2.137014 9.740739 5.274186 42 H 1.077115 6.822270 4.895847 8.238263 3.143541 43 H 7.510255 1.076282 9.768354 2.937915 8.440961 44 H 3.128000 8.504360 5.727428 8.732390 1.077059 45 H 9.000825 2.719397 11.276778 2.156604 9.518246 46 H 7.564363 4.027191 8.791860 2.139454 7.352773 47 H 10.826421 5.055565 13.115519 3.397027 10.980871 48 H 9.685474 5.882179 11.069326 3.398071 9.184542 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492605 8.367418 33 H 5.702872 5.015437 6.812568 6.246655 7.051493 34 H 6.926144 6.455702 8.163750 7.767705 8.539671 35 H 6.178017 4.575538 7.103495 5.757192 6.927184 36 H 7.653861 6.268807 8.694708 7.498281 8.630449 37 H 6.516977 5.459076 7.590368 6.699670 7.673562 38 H 6.893174 5.304339 7.759157 6.382682 7.540151 39 H 8.694827 6.926187 9.576341 7.996831 9.269783 40 H 11.122596 10.212815 12.353149 11.537403 12.547653 41 H 11.112819 9.388585 12.037272 10.458525 11.743514 42 H 9.189176 8.637053 10.351297 9.863109 10.662427 43 H 2.908373 4.307733 4.241360 5.305490 5.281464 44 H 9.824067 8.501866 10.603504 9.386233 10.405855 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369738 3.318820 0.000000 34 H 9.909646 2.561358 1.772647 0.000000 35 H 8.162633 3.051402 4.245839 4.686478 0.000000 36 H 9.899624 2.502525 4.719791 4.512959 1.770743 37 H 8.970895 2.478218 4.894755 4.821675 1.768294 38 H 8.712975 4.021778 2.544817 3.482210 3.454302 39 H 10.416263 4.278375 4.487960 4.651815 3.448692 40 H 13.900906 4.516145 6.118426 4.701627 6.456233 41 H 12.881466 5.765944 6.551649 6.204199 5.486974 42 H 11.963644 4.685911 3.630385 2.540571 6.708075 43 H 6.614388 5.154727 4.596215 5.166089 5.904499 44 H 11.431852 6.842610 4.767202 5.174685 7.102910 45 H 4.570296 6.834547 5.859234 6.894252 6.664298 46 H 4.584629 5.546048 4.577478 5.998507 3.685789 47 H 2.667699 8.937586 7.673810 8.976737 8.130969 48 H 2.667345 8.015181 6.766040 8.330097 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935275 4.792657 0.000000 39 H 3.061483 4.608895 2.381229 0.000000 40 H 4.977966 6.181909 5.966546 4.938703 0.000000 41 H 4.436519 6.201557 4.705966 2.493339 4.286114 42 H 6.206975 6.988946 4.556933 5.337565 4.233706 43 H 6.830315 5.665802 6.565443 8.234389 9.341087 44 H 7.102102 8.264603 3.738405 4.569291 6.585286 45 H 7.989368 6.769379 7.382094 9.192567 11.158793 46 H 5.410887 4.803494 4.448923 5.924392 9.460403 47 H 9.689945 8.521293 8.766957 10.624884 13.251733 48 H 7.718222 7.075964 6.507999 7.980964 11.877215 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392851 7.468764 0.000000 44 H 5.468508 4.156261 9.291865 0.000000 45 H 11.550454 9.158649 2.244492 10.208191 0.000000 46 H 8.378176 8.119711 4.776438 7.795956 4.282052 47 H 13.082080 11.137592 4.688979 11.499951 2.448326 48 H 10.401954 10.321746 6.323695 9.439367 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900681 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4200100063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3801936704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-15144.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2803 2617. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000647 -0.000003276 -0.000002080 2 9 0.000000397 -0.000003336 -0.000000853 3 9 0.000000111 -0.000000003 -0.000000516 4 8 -0.000000241 0.000001401 0.000000599 5 7 -0.000000451 -0.000001789 0.000002891 6 7 0.000000330 0.000000206 -0.000001399 7 7 -0.000000867 -0.000000187 0.000004012 8 7 -0.000000964 -0.000002137 0.000004952 9 7 -0.000000401 0.000004831 0.000000360 10 6 0.000000022 -0.000000300 0.000000010 11 6 0.000000447 -0.000000604 -0.000001859 12 6 -0.000000229 -0.000001724 0.000001361 13 6 0.000000042 -0.000000223 -0.000000152 14 6 0.000000607 0.000000992 -0.000003095 15 6 0.000000422 -0.000001039 -0.000001656 16 6 0.000000188 -0.000001759 -0.000000493 17 6 -0.000000099 0.000001396 0.000000181 18 6 0.000000284 -0.000000609 -0.000001332 19 6 0.000000327 -0.000001700 -0.000000660 20 6 -0.000000155 0.000001479 0.000000030 21 6 -0.000000537 -0.000002926 0.000003726 22 6 0.000000576 -0.000002553 -0.000001637 23 6 0.000000109 -0.000000048 -0.000000447 24 6 0.000000195 0.000000467 -0.000000994 25 6 -0.000001134 -0.000000524 0.000005211 26 6 0.000000246 -0.000000112 -0.000001020 27 6 0.000000002 0.000002261 -0.000000638 28 6 0.000000089 0.000000903 -0.000000681 29 6 -0.000000172 0.000003464 -0.000000209 30 6 -0.000000137 0.000002750 -0.000000307 31 6 -0.000000318 0.000003898 0.000000113 32 1 0.000000630 -0.000001832 -0.000002370 33 1 -0.000000248 -0.000001638 0.000001663 34 1 0.000000023 -0.000003172 0.000000783 35 1 0.000000417 0.000002209 -0.000002595 36 1 0.000000610 0.000001338 -0.000003182 37 1 0.000000910 0.000000729 -0.000004421 38 1 -0.000000524 0.000001407 0.000001908 39 1 -0.000000275 0.000002600 0.000000469 40 1 0.000000409 -0.000002925 -0.000001015 41 1 -0.000000235 0.000002757 0.000000239 42 1 -0.000000403 -0.000004209 0.000003121 43 1 0.000000602 -0.000003416 -0.000001696 44 1 -0.000001374 0.000000419 0.000006213 45 1 0.000000406 -0.000001598 -0.000001345 46 1 -0.000000067 0.000002882 -0.000000543 47 1 0.000000129 0.000000371 -0.000000725 48 1 -0.000000346 0.000004875 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000020 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= -3.64D-12 DEPred=-2.83D-11 R= 1.28D-01 Trust test= 1.28D-01 RLast= 6.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-8.80531272D-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= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 -0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13385 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 -0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.033230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564560 2.599846 2 9 0 -3.557522 -0.954950 1.730063 3 9 0 -6.923280 -0.957161 -1.512502 4 8 0 -0.782780 0.322827 -1.210381 5 7 0 -2.190302 1.985953 0.815398 6 7 0 1.565140 -1.041408 0.233797 7 7 0 -1.982447 2.729209 -0.292489 8 7 0 -3.806077 3.454701 0.810814 9 7 0 8.666791 0.761375 -1.745553 10 6 0 -1.503946 -0.181644 -0.113382 11 6 0 -0.863046 -1.543069 0.272762 12 6 0 -1.380796 0.813995 1.059561 13 6 0 -2.968588 -0.394122 -0.487054 14 6 0 -0.774476 -2.470802 -0.935623 15 6 0 0.493388 -1.361063 0.887100 16 6 0 -3.929601 -0.772986 0.443075 17 6 0 -3.407208 -0.213522 -1.795958 18 6 0 2.658289 -0.932645 1.062055 19 6 0 -5.260554 -0.968893 0.133987 20 6 0 -4.733963 -0.399611 -2.159410 21 6 0 -3.286096 2.421703 1.449385 22 6 0 2.398954 -1.179849 2.382899 23 6 0 -5.637168 -0.774500 -1.182762 24 6 0 3.955669 -0.572924 0.480651 25 6 0 -2.976464 3.597021 -0.247336 26 6 0 5.120969 -0.529081 1.253709 27 6 0 4.036761 -0.265007 -0.881341 28 6 0 6.332994 -0.185578 0.687561 29 6 0 5.244092 0.079119 -1.459176 30 6 0 6.400917 0.121017 -0.675743 31 6 0 7.650902 0.474458 -1.265729 32 1 0 -1.516428 -1.984724 1.025790 33 1 0 -0.338441 1.115716 1.144986 34 1 0 -1.705060 0.377092 1.998839 35 1 0 -0.101383 -2.047773 -1.676935 36 1 0 -1.756113 -2.607131 -1.386221 37 1 0 -0.393857 -3.444491 -0.632665 38 1 0 -1.026624 1.258988 -1.300823 39 1 0 -2.679433 0.074215 -2.539689 40 1 0 -5.971773 -1.258441 0.891828 41 1 0 -5.066950 -0.258635 -3.176644 42 1 0 -3.653559 1.968096 2.354585 43 1 0 3.073661 -1.158550 3.221171 44 1 0 -3.098447 4.356333 -1.001407 45 1 0 5.086142 -0.769595 2.306657 46 1 0 3.136924 -0.299005 -1.476869 47 1 0 7.227896 -0.155374 1.291808 48 1 0 5.297855 0.316093 -2.511851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433274 0.000000 3 F 8.723986 4.673602 0.000000 4 O 4.518758 4.240061 6.279760 0.000000 5 N 4.941255 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337410 8.666598 3.075633 4.858654 7 N 5.852346 4.488275 6.284074 2.841197 1.350203 8 N 7.008624 4.511299 5.880415 4.799394 2.183568 9 N 9.328522 12.824176 15.686235 9.474868 11.222055 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883900 6.361732 2.398230 1.445130 13 C 4.970086 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141140 6.358592 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977166 4.290670 16 C 5.210128 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251643 9.921462 4.310584 5.664618 19 C 6.520859 2.334089 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583733 21 C 5.785912 3.399153 5.780883 4.212627 1.338873 22 C 1.710330 5.996365 10.105830 5.029228 5.791428 23 C 7.462256 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625943 11.066699 5.110270 6.665798 25 C 6.972075 4.996817 6.157807 4.057099 2.083985 26 C 4.692452 8.701982 12.365239 6.453816 7.744172 27 C 4.963107 8.060310 10.999998 4.866394 6.835354 28 C 6.063484 9.975022 13.459734 7.382067 8.796504 29 C 6.277297 9.418543 12.211538 6.036926 8.004993 30 C 6.748448 10.301268 13.393911 7.206391 8.916868 31 C 8.171240 11.689600 14.646406 8.435226 10.171775 32 H 2.788484 2.392175 6.060765 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524652 2.072518 34 H 3.184655 2.297432 6.429586 3.339557 2.055341 35 H 4.386739 4.974615 6.910481 2.510323 5.181337 36 H 4.820729 3.960555 5.425676 3.092403 5.111954 37 H 3.909474 4.667876 7.042321 3.831150 5.900324 38 H 5.131480 4.526945 6.302910 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892377 40 H 6.938879 2.573587 2.603255 5.817675 4.983117 41 H 8.298858 5.180637 2.589067 4.749568 5.408297 42 H 5.648143 2.990560 5.848296 4.863874 2.123803 43 H 2.442527 6.799813 11.062868 6.058488 6.586726 44 H 7.925317 5.990109 6.566871 4.655658 3.121571 45 H 4.421453 8.664857 12.603467 6.928722 7.922344 46 H 4.892312 7.451865 10.081773 3.977659 6.233367 47 H 6.760437 10.823892 14.448627 8.405984 9.670301 48 H 7.097880 9.900863 12.327855 6.218359 8.362506 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589552 10.926575 13.013894 0.000000 10 C 3.206091 2.955353 4.401926 10.343943 0.000000 11 C 2.479771 4.452519 5.824829 10.010087 1.553492 12 C 3.578120 2.420345 3.594050 10.431943 1.543457 13 C 4.636086 3.281086 4.147202 11.760146 1.526418 14 C 2.980690 5.377075 6.881296 10.012016 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505272 4.074044 4.245448 12.876856 2.557954 17 C 5.434109 3.598615 4.517766 12.113398 2.540567 18 C 1.375796 6.064685 7.816646 6.845031 4.389745 19 C 6.826808 4.960224 4.705505 14.159711 3.846174 20 C 6.768902 4.565714 4.953677 13.457316 3.829719 21 C 6.083197 2.197313 1.321075 12.483422 3.520755 22 C 2.309340 6.452529 7.902716 7.752306 4.739248 23 C 7.345143 5.140579 5.021293 14.397183 4.310287 24 C 2.448478 6.838352 8.750741 5.378755 5.505758 25 C 6.509430 1.320305 1.352107 12.076876 4.057655 26 C 3.734518 7.966537 9.785644 4.820135 6.773416 27 C 2.820505 6.748551 8.843626 4.820528 5.594296 28 C 4.865263 8.865836 10.773467 3.501910 7.877764 29 C 4.201955 7.785050 9.922347 3.501764 6.885868 30 C 5.056010 8.788080 10.840020 2.586259 7.930619 31 C 6.448483 9.941454 12.018995 1.159561 9.250385 32 H 3.318607 4.916930 5.905595 10.905014 2.132831 33 H 3.017793 2.715226 4.196072 9.464406 2.150590 34 H 3.977653 3.295389 3.911183 11.033740 2.194109 35 H 2.727813 5.317392 7.084552 9.207436 2.809683 36 H 4.013312 5.451973 6.765731 10.959602 2.750762 37 H 3.219198 6.383879 7.831074 10.051028 3.485416 38 H 3.790002 2.022841 4.123776 9.716362 1.926985 39 H 5.191651 3.547491 4.891102 11.394719 2.708172 40 H 7.568696 5.763565 5.187534 15.010762 4.704404 41 H 7.498563 5.172980 5.592717 13.845724 4.699414 42 H 6.386680 3.221632 2.148601 13.040642 3.915748 43 H 3.348696 7.281807 8.626860 7.722536 5.747006 44 H 7.239501 2.096557 2.144254 12.324702 4.891243 45 H 4.094886 8.304345 9.957599 5.620082 7.044966 46 H 2.438862 6.064718 8.217607 5.637022 4.838445 47 H 5.828487 9.780657 11.619491 3.483735 8.844226 48 H 4.828515 7.984453 10.186881 3.483564 7.229446 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538369 3.649126 1.392204 3.573061 4.871375 18 C 3.659973 4.400564 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712426 4.803992 2.431738 4.633036 6.126239 21 C 4.793227 2.523263 3.432124 5.994423 5.376801 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049900 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544054 6.993837 5.289806 3.574038 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148078 6.641875 8.275833 6.581773 4.716047 27 C 5.193602 5.855021 7.017625 5.293060 4.109040 28 C 7.334701 7.787175 9.377774 7.640230 5.960082 29 C 6.551964 7.125533 8.283544 6.557390 5.490748 30 C 7.512256 8.002909 9.385553 7.633566 6.287919 31 C 8.883956 9.332407 10.683367 8.931434 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193753 3.015016 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727189 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718165 3.897221 2.125150 3.560759 4.885663 40 H 5.153965 5.039861 3.415769 5.641037 6.465978 41 H 5.587574 5.716966 3.413997 5.323644 6.974720 42 H 4.944617 2.859107 3.758214 6.230442 5.516701 43 H 4.933420 5.329698 7.130502 5.814560 3.485213 44 H 6.436106 4.443655 4.779984 7.212139 7.011159 45 H 6.334653 6.773794 8.533726 6.910379 4.843384 46 H 4.539676 5.299249 6.185957 4.506518 3.701972 47 H 8.272091 8.666210 10.353243 8.623260 6.853545 48 H 7.011936 7.589945 8.540392 6.864727 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081296 2.420960 0.000000 21 C 3.410689 4.182263 6.836475 4.138224 4.804115 22 C 6.631672 7.218598 1.368574 7.985623 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715185 1.466500 9.231237 9.083483 25 C 4.525716 4.135700 7.347300 5.119575 4.766329 26 C 9.090074 9.062552 2.502876 10.450992 10.430045 27 C 8.091665 7.500123 2.474412 9.379041 8.864377 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407512 8.662797 3.750553 10.676333 10.014044 30 C 10.429314 9.877556 4.258803 11.740250 11.245349 31 C 11.772178 11.092171 5.685481 13.067064 12.447792 32 H 2.762475 3.830727 4.305397 3.980667 4.796938 33 H 4.117803 4.453466 3.630848 5.440120 5.704021 34 H 2.948163 4.200788 4.650999 4.234488 5.202745 35 H 4.557935 3.782476 4.044919 5.573192 4.940650 36 H 3.381487 2.936556 5.318356 4.156436 3.786628 37 H 4.560223 4.568664 4.300819 5.513717 5.517134 38 H 3.949351 2.842644 4.895409 4.994827 4.151202 39 H 3.343285 1.079623 6.517484 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837430 3.391493 1.079592 42 H 3.353148 4.695440 7.065718 4.017386 5.210514 43 H 7.544015 8.250232 2.210283 8.889647 9.512394 44 H 5.393261 4.648679 8.085244 5.858486 5.160899 45 H 9.206333 9.448686 2.733147 10.574230 10.794309 46 H 7.338025 6.552464 2.660211 8.576785 7.901066 47 H 11.206763 11.074436 4.640932 12.568363 12.452174 48 H 9.750057 8.750492 4.615133 10.960458 10.063489 21 22 23 24 25 21 C 0.000000 22 C 6.794294 0.000000 23 C 4.761455 8.800995 0.000000 24 C 7.896163 2.531850 9.738075 0.000000 25 C 2.087129 7.657137 5.202362 8.122369 0.000000 26 C 8.912024 3.017936 11.033320 1.399095 9.211204 27 C 8.140942 3.764919 9.692025 1.398718 8.031348 28 C 9.995259 4.397660 12.129705 2.417545 10.091982 29 C 9.311903 4.943820 10.918191 2.418290 9.023399 30 C 10.180744 5.202235 12.081991 2.792497 10.010065 31 C 11.435975 6.605465 13.346894 4.219194 11.123328 32 H 4.767363 4.221349 4.829373 5.677517 5.908336 33 H 3.238353 3.780924 6.088336 4.661784 3.880025 34 H 2.642349 4.406189 5.187507 5.937278 4.126707 35 H 6.316050 4.846363 5.701785 4.825974 6.494117 36 H 5.972494 5.788609 4.296803 6.344105 6.424782 37 H 6.863833 4.692763 5.909633 5.329517 7.510075 38 H 3.744431 5.590378 5.040449 5.599356 3.221508 39 H 4.668131 7.182936 3.363000 7.318868 4.213463 40 H 4.589900 8.502856 2.156405 9.959574 5.817652 41 H 5.635228 9.353977 2.137014 9.740751 5.274189 42 H 1.077115 6.822264 4.895852 8.238250 3.143541 43 H 7.510256 1.076282 9.768351 2.937915 8.440972 44 H 3.128000 8.504367 5.727429 8.732389 1.077059 45 H 9.000759 2.719393 11.276766 2.156605 9.518184 46 H 7.564417 4.027195 8.791888 2.139454 7.352842 47 H 10.826366 5.055562 13.115514 3.397027 10.980820 48 H 9.685515 5.882181 11.069354 3.398071 9.184600 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798962 6.118209 8.060071 7.492605 8.367419 33 H 5.702837 5.015456 6.812537 6.246669 7.051484 34 H 6.926113 6.455714 8.163722 7.767713 8.539662 35 H 6.178031 4.575529 7.103508 5.757186 6.927188 36 H 7.653874 6.268800 8.694720 7.498276 8.630453 37 H 6.517004 5.459061 7.590392 6.699658 7.673569 38 H 6.893165 5.304375 7.759151 6.382714 7.540163 39 H 8.694833 6.926215 9.576350 7.996861 9.269803 40 H 11.122583 10.212825 12.353140 11.537414 12.547655 41 H 11.112824 9.388611 12.037282 10.458554 11.743535 42 H 9.189134 8.637071 10.351258 9.863124 10.662414 43 H 2.908369 4.307736 4.241357 5.305492 5.281464 44 H 9.824033 8.501905 10.603474 9.386270 10.405857 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369729 3.318823 0.000000 34 H 9.909637 2.561363 1.772647 0.000000 35 H 8.162638 3.051402 4.245834 4.686477 0.000000 36 H 9.899628 2.502526 4.719788 4.512962 1.770743 37 H 8.970902 2.478216 4.894753 4.821676 1.768294 38 H 8.712988 4.021778 2.544819 3.482210 3.454301 39 H 10.416284 4.278371 4.487962 4.651815 3.448699 40 H 13.900909 4.516142 6.118426 4.701626 6.456243 41 H 12.881489 5.765938 6.551650 6.204199 5.486984 42 H 11.963631 4.685916 3.630384 2.540571 6.708079 43 H 6.614387 5.154724 4.596224 5.166088 5.904496 44 H 11.431855 6.842610 4.767203 5.174685 7.102908 45 H 4.570296 6.834551 5.859179 6.894205 6.664320 46 H 4.584628 5.546047 4.577524 5.998538 3.685763 47 H 2.667699 8.937588 7.673767 8.976699 8.130987 48 H 2.667345 8.015180 6.766069 8.330118 5.952874 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061475 4.608893 2.381229 0.000000 40 H 4.977977 6.181912 5.966545 4.938703 0.000000 41 H 4.436517 6.201556 4.705966 2.493339 4.286114 42 H 6.206983 6.988950 4.556932 5.337568 4.233711 43 H 6.830313 5.665798 6.565459 8.234398 9.341076 44 H 7.102096 8.264601 3.738402 4.569291 6.585288 45 H 7.989390 6.769422 7.382070 9.192565 11.158772 46 H 5.410867 4.803455 4.448985 5.924431 9.460423 47 H 9.689963 8.521327 8.766941 10.624889 13.251717 48 H 7.718209 7.075940 6.508047 7.981002 11.877235 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468760 0.000000 44 H 5.468509 4.156261 9.291879 0.000000 45 H 11.550452 9.158582 2.244483 10.208130 0.000000 46 H 8.378210 8.119757 4.776443 7.796030 4.282053 47 H 13.082086 11.137536 4.688974 11.499900 2.448325 48 H 10.401992 10.321780 6.323698 9.439431 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900683 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4196339722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798176478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1471 396. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000773 -0.000003154 -0.000001976 2 9 0.000000433 -0.000003362 -0.000000694 3 9 0.000000104 0.000000004 -0.000000541 4 8 -0.000000241 0.000001364 0.000000657 5 7 -0.000000646 -0.000001642 0.000002998 6 7 0.000000312 0.000000178 -0.000001546 7 7 -0.000000828 -0.000000261 0.000003976 8 7 -0.000001004 -0.000002199 0.000005212 9 7 -0.000000375 0.000004847 0.000000366 10 6 -0.000000046 -0.000000285 0.000000102 11 6 0.000000395 -0.000000598 -0.000001897 12 6 -0.000000106 -0.000001882 0.000001318 13 6 0.000000065 -0.000000230 -0.000000111 14 6 0.000000596 0.000001060 -0.000003073 15 6 0.000000336 -0.000001169 -0.000001675 16 6 0.000000272 -0.000001678 -0.000000801 17 6 -0.000000121 0.000001397 0.000000192 18 6 0.000000446 -0.000000653 -0.000001147 19 6 0.000000174 -0.000001723 -0.000000726 20 6 -0.000000049 0.000001516 0.000000016 21 6 -0.000000565 -0.000002930 0.000003575 22 6 0.000000426 -0.000002536 -0.000001709 23 6 0.000000098 -0.000000091 -0.000000283 24 6 0.000000144 0.000000507 -0.000001025 25 6 -0.000001033 -0.000000546 0.000005130 26 6 0.000000268 -0.000000196 -0.000001039 27 6 -0.000000049 0.000002350 -0.000000538 28 6 0.000000120 0.000000922 -0.000000780 29 6 -0.000000126 0.000003488 -0.000000240 30 6 -0.000000050 0.000002756 -0.000000208 31 6 -0.000000387 0.000003857 0.000000105 32 1 0.000000671 -0.000001807 -0.000002386 33 1 -0.000000261 -0.000001635 0.000001650 34 1 0.000000061 -0.000003137 0.000000765 35 1 0.000000418 0.000002189 -0.000002591 36 1 0.000000606 0.000001325 -0.000003186 37 1 0.000000928 0.000000700 -0.000004424 38 1 -0.000000484 0.000001462 0.000001880 39 1 -0.000000292 0.000002599 0.000000471 40 1 0.000000432 -0.000002924 -0.000001012 41 1 -0.000000243 0.000002757 0.000000232 42 1 -0.000000383 -0.000004191 0.000003033 43 1 0.000000563 -0.000003412 -0.000001723 44 1 -0.000001398 0.000000461 0.000006200 45 1 0.000000391 -0.000001618 -0.000001339 46 1 -0.000000097 0.000002885 -0.000000560 47 1 0.000000106 0.000000345 -0.000000737 48 1 -0.000000354 0.000004892 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 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= -2.09D-11 DEPred=-1.03D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.71456810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 -0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 -0.00000 0.00000 -0.00000 -0.00000 1.91210 A14 1.93092 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 -0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03380 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 -0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 -0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 -0.00000 0.00000 -0.00000 -0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 -0.00000 -0.00000 2.09979 A77 2.09295 -0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13789 D5 -2.88941 -0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 -0.00000 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3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.220733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746638 -1.564544 2.599861 2 9 0 -3.557528 -0.954940 1.730064 3 9 0 -6.923272 -0.957172 -1.512515 4 8 0 -0.782774 0.322821 -1.210375 5 7 0 -2.190306 1.985957 0.815389 6 7 0 1.565139 -1.041408 0.233808 7 7 0 -1.982445 2.729209 -0.292499 8 7 0 -3.806081 3.454704 0.810792 9 7 0 8.666780 0.761380 -1.745568 10 6 0 -1.503945 -0.181645 -0.113377 11 6 0 -0.863045 -1.543067 0.272777 12 6 0 -1.380799 0.814000 1.059562 13 6 0 -2.968585 -0.394125 -0.487053 14 6 0 -0.774476 -2.470809 -0.935601 15 6 0 0.493389 -1.361058 0.887113 16 6 0 -3.929601 -0.772984 0.443074 17 6 0 -3.407199 -0.213533 -1.795960 18 6 0 2.658291 -0.932642 1.062062 19 6 0 -5.260553 -0.968893 0.133981 20 6 0 -4.733952 -0.399624 -2.159416 21 6 0 -3.286103 2.421708 1.449369 22 6 0 2.398958 -1.179839 2.382909 23 6 0 -5.637162 -0.774509 -1.182771 24 6 0 3.955668 -0.572923 0.480654 25 6 0 -2.976462 3.597021 -0.247354 26 6 0 5.120983 -0.529143 1.253694 27 6 0 4.036744 -0.264944 -0.881325 28 6 0 6.333006 -0.185640 0.687541 29 6 0 5.244072 0.079184 -1.459165 30 6 0 6.400911 0.121020 -0.675749 31 6 0 7.650893 0.474462 -1.265740 32 1 0 -1.516428 -1.984717 1.025809 33 1 0 -0.338445 1.115723 1.144989 34 1 0 -1.705066 0.377103 1.998842 35 1 0 -0.101385 -2.047784 -1.676917 36 1 0 -1.756114 -2.607144 -1.386196 37 1 0 -0.393855 -3.444495 -0.632636 38 1 0 -1.026617 1.258981 -1.300823 39 1 0 -2.679421 0.074200 -2.539690 40 1 0 -5.971775 -1.258437 0.891821 41 1 0 -5.066935 -0.258655 -3.176653 42 1 0 -3.653572 1.968103 2.354568 43 1 0 3.073666 -1.158531 3.221180 44 1 0 -3.098442 4.356330 -1.001428 45 1 0 5.086169 -0.769712 2.306630 46 1 0 3.136895 -0.298894 -1.476839 47 1 0 7.227919 -0.155486 1.291774 48 1 0 5.297822 0.316207 -2.511829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433285 0.000000 3 F 8.723994 4.673602 0.000000 4 O 4.518755 4.240061 6.279760 0.000000 5 N 4.941258 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337414 8.666595 3.075627 4.858656 7 N 5.852346 4.488274 6.284076 2.841198 1.350203 8 N 7.008629 4.511297 5.880415 4.799395 2.183568 9 N 9.328522 12.824176 15.686219 9.474853 11.222050 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829640 3.119265 6.344832 2.384895 3.809207 12 C 3.543443 2.883899 6.361732 2.398230 1.445131 13 C 4.970091 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358587 2.807123 4.993326 15 C 1.743286 4.157575 7.805652 2.977163 4.290672 16 C 5.210136 1.351995 3.580547 3.719839 3.282609 17 C 6.197002 3.606262 3.605012 2.741932 3.624601 18 C 2.533484 6.251650 9.921461 4.310579 5.664623 19 C 6.520867 2.334089 2.340026 4.850394 4.315307 20 C 7.351505 4.101269 2.349992 4.127277 4.583732 21 C 5.785918 3.399149 5.780881 4.212626 1.338873 22 C 1.710330 5.996375 10.105834 5.029224 5.791435 23 C 7.462262 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625948 11.066694 5.110262 6.665802 25 C 6.972077 4.996816 6.157809 4.057100 2.083985 26 C 4.692453 8.701999 12.365242 6.453823 7.744210 27 C 4.963105 8.060299 10.999979 4.866363 6.835315 28 C 6.063485 9.975036 13.459733 7.382069 8.796534 29 C 6.277295 9.418533 12.211517 6.036897 8.004958 30 C 6.748448 10.301269 13.393899 7.206378 8.916865 31 C 8.171239 11.689600 14.646391 8.435212 10.171770 32 H 2.788486 2.392176 6.060768 3.295982 4.032944 33 H 3.236958 3.872009 7.397241 2.524651 2.072518 34 H 3.184662 2.297433 6.429588 3.339557 2.055341 35 H 4.386741 4.974611 6.910471 2.510323 5.181337 36 H 4.820729 3.960549 5.425669 3.092410 5.111954 37 H 3.909473 4.667876 7.042319 3.831150 5.900324 38 H 5.131477 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938889 2.573587 2.603256 5.817675 4.983116 41 H 8.298861 5.180636 2.589067 4.749568 5.408297 42 H 5.648151 2.990554 5.848292 4.863872 2.123803 43 H 2.442528 6.799824 11.062874 6.058483 6.586731 44 H 7.925318 5.990108 6.566874 4.655660 3.121571 45 H 4.421455 8.664885 12.603479 6.928740 7.922410 46 H 4.892308 7.451841 10.081744 3.977605 6.233292 47 H 6.760439 10.823913 14.448632 8.405994 9.670351 48 H 7.097878 9.900843 12.327825 6.218317 8.362446 6 7 8 9 10 6 N 0.000000 7 N 5.203835 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589550 10.926562 13.013886 0.000000 10 C 3.206089 2.955354 4.401926 10.343935 0.000000 11 C 2.479771 4.452520 5.824829 10.010083 1.553492 12 C 3.578123 2.420345 3.594050 10.431940 1.543457 13 C 4.636084 3.281088 4.147202 11.760135 1.526418 14 C 2.980689 5.377077 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456224 8.845342 2.526131 16 C 5.505272 4.074045 4.245447 12.876849 2.557954 17 C 5.434104 3.598617 4.517767 12.113380 2.540567 18 C 1.375796 6.064686 7.816652 6.845031 4.389745 19 C 6.826808 4.960226 4.705505 14.159702 3.846174 20 C 6.768897 4.565716 4.953678 13.457297 3.829718 21 C 6.083199 2.197313 1.321075 12.483418 3.520754 22 C 2.309340 6.452531 7.902724 7.752306 4.739249 23 C 7.345139 5.140581 5.021293 14.397168 4.310287 24 C 2.448477 6.838350 8.750744 5.378755 5.505756 25 C 6.509430 1.320305 1.352107 12.076862 4.057656 26 C 3.734516 7.966572 9.785688 4.820134 6.773427 27 C 2.820505 6.748503 8.843582 4.820528 5.594275 28 C 4.865261 8.865864 10.773503 3.501909 7.877771 29 C 4.201955 7.785004 9.922304 3.501764 6.885848 30 C 5.056008 8.788071 10.840016 2.586259 7.930613 31 C 6.448481 9.941443 12.018989 1.159561 9.250377 32 H 3.318607 4.916930 5.905594 10.905013 2.132831 33 H 3.017797 2.715224 4.196072 9.464405 2.150590 34 H 3.977657 3.295388 3.911184 11.033742 2.194109 35 H 2.727813 5.317392 7.084550 9.207434 2.809682 36 H 4.013311 5.451977 6.765731 10.959599 2.750764 37 H 3.219194 6.383881 7.831074 10.051025 3.485416 38 H 3.789997 2.022843 4.123777 9.716345 1.926986 39 H 5.191644 3.547494 4.891104 11.394697 2.708173 40 H 7.568696 5.763565 5.187532 15.010756 4.704403 41 H 7.498557 5.172982 5.592718 13.845700 4.699414 42 H 6.386684 3.221632 2.148601 13.040643 3.915746 43 H 3.348696 7.281807 8.626866 7.722536 5.747007 44 H 7.239500 2.096557 2.144254 12.324685 4.891244 45 H 4.094882 8.304410 9.957677 5.620082 7.044988 46 H 2.438863 6.064628 8.217523 5.637023 4.838406 47 H 5.828484 9.780705 11.619552 3.483735 8.844240 48 H 4.828515 7.984378 10.186806 3.483564 7.229416 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876317 3.848189 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839032 4.483954 17 C 3.538369 3.649127 1.392204 3.573058 4.871374 18 C 3.659972 4.400570 5.861014 4.259167 2.213808 19 C 4.437005 4.368970 2.443187 4.850221 5.816257 20 C 4.712425 4.803992 2.431738 4.633032 6.126238 21 C 4.793227 2.523263 3.432122 5.994421 5.376803 22 C 3.901956 4.473612 6.137145 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155991 6.497085 24 C 4.919796 5.544058 6.993834 5.289803 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148076 6.641905 8.275841 6.581756 4.716046 27 C 5.193601 5.854992 7.017604 5.293073 4.109040 28 C 7.334698 7.787199 9.377779 7.640215 5.960081 29 C 6.551962 7.125507 8.283523 6.557400 5.490747 30 C 7.512254 8.002908 9.385544 7.633563 6.287918 31 C 8.883953 9.332405 10.683357 8.931431 7.696349 32 H 1.090422 2.802205 2.632013 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715760 1.085484 2.893259 4.193752 3.015020 35 H 2.153178 4.161133 3.517272 1.086992 2.720221 36 H 2.163798 4.222182 2.678805 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088451 2.727188 38 H 3.217833 2.427935 2.676980 3.756101 3.736587 39 H 3.718165 3.897222 2.125150 3.560757 4.885660 40 H 5.153964 5.039861 3.415769 5.641032 6.465980 41 H 5.587573 5.716966 3.413997 5.323640 6.974718 42 H 4.944614 2.859107 3.758210 6.230438 5.516704 43 H 4.933421 5.329703 7.130505 5.814559 3.485213 44 H 6.436108 4.443655 4.779986 7.212141 7.011159 45 H 6.334649 6.773847 8.533744 6.910351 4.843381 46 H 4.539675 5.299191 6.185922 4.506548 3.701971 47 H 8.272088 8.666248 10.353254 8.623239 6.853543 48 H 7.011934 7.589902 8.540361 6.864747 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618834 6.743558 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410686 4.182262 6.836482 4.138221 4.804114 22 C 6.631678 7.218598 1.368574 7.985630 8.492342 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887897 7.715177 1.466500 9.231236 9.083475 25 C 4.525716 4.135702 7.347303 5.119576 4.766332 26 C 9.090085 9.062554 2.502876 10.451002 10.430046 27 C 8.091649 7.500099 2.474411 9.379026 8.864353 28 C 10.282307 10.051873 3.768529 11.633165 11.429284 29 C 9.407496 8.662771 3.750552 10.676316 10.014019 30 C 10.429309 9.877541 4.258803 11.740244 11.245333 31 C 11.772171 11.092154 5.685480 13.067056 12.447774 32 H 2.762477 3.830729 4.305398 3.980669 4.796941 33 H 4.117803 4.453465 3.630854 5.440121 5.704021 34 H 2.948164 4.200789 4.651007 4.234490 5.202746 35 H 4.557929 3.782467 4.044918 5.573184 4.940640 36 H 3.381481 2.936556 5.318354 4.156429 3.786626 37 H 4.560222 4.568663 4.300814 5.513716 5.517132 38 H 3.949351 2.842645 4.895404 4.994828 4.151203 39 H 3.343284 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353143 4.695436 7.065727 4.017381 5.210510 43 H 7.544022 8.250232 2.210283 8.889655 9.512395 44 H 5.393262 4.648683 8.085245 5.858488 5.160904 45 H 9.206354 9.448697 2.733146 10.574248 10.794318 46 H 7.337997 6.552427 2.660210 8.576758 7.901031 47 H 11.206777 11.074440 4.640932 12.568375 12.452176 48 H 9.750032 8.750456 4.615133 10.960432 10.063454 21 22 23 24 25 21 C 0.000000 22 C 6.794303 0.000000 23 C 4.761453 8.800999 0.000000 24 C 7.896169 2.531850 9.738070 0.000000 25 C 2.087128 7.657141 5.202364 8.122368 0.000000 26 C 8.912066 3.017938 11.033324 1.399094 9.211243 27 C 8.140904 3.764917 9.692006 1.398718 8.031298 28 C 9.995294 4.397662 12.129705 2.417545 10.092014 29 C 9.311867 4.943818 10.918170 2.418289 9.023350 30 C 10.180744 5.202235 12.081980 2.792497 10.010057 31 C 11.435973 6.605465 13.346880 4.219194 11.123317 32 H 4.767361 4.221350 4.829376 5.677516 5.908336 33 H 3.238353 3.780930 6.088336 4.661789 3.880024 34 H 2.642350 4.406199 5.187509 5.937285 4.126708 35 H 6.316047 4.846363 5.701775 4.825973 6.494116 36 H 5.972491 5.788607 4.296797 6.344103 6.424785 37 H 6.863832 4.692759 5.909631 5.329512 7.510077 38 H 3.744431 5.590374 5.040450 5.599348 3.221509 39 H 4.668131 7.182933 3.363000 7.318857 4.213467 40 H 4.589897 8.502864 2.156405 9.959575 5.817653 41 H 5.635227 9.353976 2.137014 9.740741 5.274192 42 H 1.077115 6.822277 4.895847 8.238258 3.143541 43 H 7.510266 1.076282 9.768355 2.937915 8.440974 44 H 3.128000 8.504370 5.727433 8.732386 1.077060 45 H 9.000833 2.719398 11.276779 2.156604 9.518256 46 H 7.564343 4.027191 8.791858 2.139454 7.352750 47 H 10.826423 5.055565 13.115520 3.397027 10.980875 48 H 9.685453 5.882179 11.069323 3.398071 9.184517 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421623 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798960 6.118210 8.060069 7.492605 8.367418 33 H 5.702873 5.015423 6.812567 6.246641 7.051485 34 H 6.926144 6.455692 8.163748 7.767694 8.539665 35 H 6.178016 4.575543 7.103494 5.757197 6.927186 36 H 7.653860 6.268811 8.694707 7.498285 8.630450 37 H 6.516974 5.459084 7.590367 6.699678 7.673565 38 H 6.893180 5.304333 7.759160 6.382674 7.540149 39 H 8.694831 6.926187 9.576345 7.996831 9.269784 40 H 11.122595 10.212812 12.353148 11.537400 12.547651 41 H 11.112822 9.388585 12.037275 10.458526 11.743516 42 H 9.189177 8.637040 10.351295 9.863095 10.662418 43 H 2.908374 4.307733 4.241361 5.305490 5.281464 44 H 9.824071 8.501850 10.603504 9.386215 10.405845 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863296 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764145 0.000000 33 H 8.369729 3.318821 0.000000 34 H 9.909639 2.561361 1.772647 0.000000 35 H 8.162635 3.051402 4.245837 4.686478 0.000000 36 H 9.899625 2.502525 4.719791 4.512961 1.770743 37 H 8.970898 2.478218 4.894754 4.821676 1.768294 38 H 8.712972 4.021779 2.544817 3.482210 3.454301 39 H 10.416264 4.278373 4.487961 4.651816 3.448691 40 H 13.900903 4.516144 6.118426 4.701627 6.456235 41 H 12.881468 5.765941 6.551650 6.204200 5.486974 42 H 11.963633 4.685912 3.630385 2.540571 6.708074 43 H 6.614388 5.154726 4.596227 5.166097 5.904496 44 H 11.431840 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834546 5.859242 6.894257 6.664295 46 H 4.584629 5.546049 4.577457 5.998493 3.685798 47 H 2.667699 8.937585 7.673812 8.976737 8.130967 48 H 2.667345 8.015181 6.766022 8.330083 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935273 4.792656 0.000000 39 H 3.061479 4.608892 2.381231 0.000000 40 H 4.977969 6.181910 5.966546 4.938703 0.000000 41 H 4.436516 6.201555 4.705967 2.493339 4.286114 42 H 6.206976 6.988946 4.556932 5.337565 4.233705 43 H 6.830312 5.665795 6.565454 8.234395 9.341086 44 H 7.102102 8.264603 3.738404 4.569295 6.585290 45 H 7.989365 6.769373 7.382104 9.192572 11.158793 46 H 5.410893 4.803507 4.448909 5.924389 9.460399 47 H 9.689943 8.521290 8.766963 10.624889 13.251732 48 H 7.718228 7.075976 6.507986 7.980961 11.877212 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392854 7.468774 0.000000 44 H 5.468514 4.156261 9.291879 0.000000 45 H 11.550458 9.158657 2.244493 10.208202 0.000000 46 H 8.378175 8.119692 4.776438 7.795932 4.282052 47 H 13.082084 11.137594 4.688980 11.499956 2.448326 48 H 10.401954 10.321726 6.323695 9.439340 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900678 0.0620358 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198912030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800748743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2815 1654. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000528 -0.000003370 -0.000002080 2 9 0.000000364 -0.000003318 -0.000000982 3 9 0.000000131 0.000000001 -0.000000506 4 8 -0.000000212 0.000001382 0.000000610 5 7 -0.000000408 -0.000001760 0.000002893 6 7 0.000000251 0.000000103 -0.000001242 7 7 -0.000000880 -0.000000102 0.000003901 8 7 -0.000000943 -0.000002222 0.000004960 9 7 -0.000000400 0.000004825 0.000000355 10 6 0.000000091 -0.000000295 -0.000000073 11 6 0.000000486 -0.000000574 -0.000001777 12 6 -0.000000231 -0.000001782 0.000001359 13 6 -0.000000005 -0.000000207 -0.000000129 14 6 0.000000637 0.000000949 -0.000003151 15 6 0.000000596 -0.000000945 -0.000001758 16 6 0.000000206 -0.000001811 -0.000000227 17 6 -0.000000144 0.000001408 0.000000093 18 6 0.000000222 -0.000000667 -0.000001566 19 6 0.000000386 -0.000001699 -0.000000622 20 6 -0.000000165 0.000001486 0.000000019 21 6 -0.000000658 -0.000002845 0.000003770 22 6 0.000000605 -0.000002431 -0.000001604 23 6 0.000000055 -0.000000035 -0.000000558 24 6 0.000000239 0.000000496 -0.000000931 25 6 -0.000001087 -0.000000554 0.000005249 26 6 0.000000207 -0.000000195 -0.000001008 27 6 0.000000008 0.000002347 -0.000000682 28 6 0.000000046 0.000000923 -0.000000637 29 6 -0.000000170 0.000003417 -0.000000174 30 6 -0.000000141 0.000002770 -0.000000432 31 6 -0.000000326 0.000003904 0.000000137 32 1 0.000000608 -0.000001815 -0.000002368 33 1 -0.000000236 -0.000001627 0.000001650 34 1 0.000000018 -0.000003212 0.000000807 35 1 0.000000408 0.000002203 -0.000002569 36 1 0.000000599 0.000001338 -0.000003180 37 1 0.000000897 0.000000753 -0.000004420 38 1 -0.000000534 0.000001403 0.000001936 39 1 -0.000000253 0.000002608 0.000000466 40 1 0.000000395 -0.000002931 -0.000001008 41 1 -0.000000231 0.000002759 0.000000253 42 1 -0.000000396 -0.000004207 0.000003131 43 1 0.000000640 -0.000003390 -0.000001637 44 1 -0.000001366 0.000000398 0.000006231 45 1 0.000000405 -0.000001579 -0.000001361 46 1 -0.000000059 0.000002849 -0.000000528 47 1 0.000000161 0.000000390 -0.000000696 48 1 -0.000000347 0.000004857 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000041 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= 6.82D-12 DEPred=-1.22D-11 R=-5.59D-01 Trust test=-5.59D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.95863550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61402 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.041583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564558 2.599843 2 9 0 -3.557522 -0.954957 1.730061 3 9 0 -6.923280 -0.957160 -1.512504 4 8 0 -0.782781 0.322832 -1.210380 5 7 0 -2.190304 1.985952 0.815403 6 7 0 1.565141 -1.041408 0.233795 7 7 0 -1.982450 2.729211 -0.292482 8 7 0 -3.806082 3.454697 0.810821 9 7 0 8.666795 0.761364 -1.745554 10 6 0 -1.503947 -0.181643 -0.113382 11 6 0 -0.863045 -1.543068 0.272758 12 6 0 -1.380797 0.813994 1.059563 13 6 0 -2.968589 -0.394121 -0.487054 14 6 0 -0.774475 -2.470799 -0.935629 15 6 0 0.493389 -1.361062 0.887097 16 6 0 -3.929601 -0.772989 0.443074 17 6 0 -3.407209 -0.213516 -1.795957 18 6 0 2.658289 -0.932643 1.062053 19 6 0 -5.260554 -0.968896 0.133985 20 6 0 -4.733964 -0.399605 -2.159410 21 6 0 -3.286099 2.421698 1.449390 22 6 0 2.398954 -1.179846 2.382898 23 6 0 -5.637168 -0.774499 -1.182764 24 6 0 3.955670 -0.572923 0.480650 25 6 0 -2.976468 3.597021 -0.247327 26 6 0 5.120966 -0.529061 1.253713 27 6 0 4.036767 -0.265027 -0.881347 28 6 0 6.332992 -0.185561 0.687565 29 6 0 5.244099 0.079095 -1.459182 30 6 0 6.400920 0.121012 -0.675744 31 6 0 7.650905 0.474450 -1.265730 32 1 0 -1.516426 -1.984725 1.025786 33 1 0 -0.338443 1.115716 1.144990 34 1 0 -1.705061 0.377088 1.998840 35 1 0 -0.101381 -2.047768 -1.676939 36 1 0 -1.756112 -2.607127 -1.386227 37 1 0 -0.393856 -3.444488 -0.632672 38 1 0 -1.026625 1.258992 -1.300819 39 1 0 -2.679434 0.074224 -2.539688 40 1 0 -5.971773 -1.258446 0.891825 41 1 0 -5.066951 -0.258626 -3.176643 42 1 0 -3.653562 1.968089 2.354590 43 1 0 3.073660 -1.158546 3.221170 44 1 0 -3.098452 4.356334 -1.001397 45 1 0 5.086135 -0.769557 2.306665 46 1 0 3.136933 -0.299040 -1.476879 47 1 0 7.227891 -0.155343 1.291816 48 1 0 5.297865 0.316052 -2.511860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433272 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518756 4.240062 6.279761 0.000000 5 N 4.941250 3.369692 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666599 3.075634 4.858656 7 N 5.852341 4.488276 6.284074 2.841197 1.350203 8 N 7.008619 4.511300 5.880412 4.799394 2.183568 9 N 9.328522 12.824179 15.686239 9.474872 11.222064 10 C 3.786709 2.865915 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543436 2.883900 6.361732 2.398230 1.445130 13 C 4.970085 2.361562 4.124093 2.411427 2.822564 14 C 3.954062 4.141138 6.358592 2.807121 4.993327 15 C 1.743285 4.157570 7.805652 2.977166 4.290670 16 C 5.210126 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251643 9.921463 4.310584 5.664618 19 C 6.520857 2.334088 2.340026 4.850395 4.315308 20 C 7.351501 4.101269 2.349992 4.127277 4.583732 21 C 5.785907 3.399154 5.780881 4.212627 1.338873 22 C 1.710330 5.996363 10.105829 5.029226 5.791425 23 C 7.462255 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066700 5.110271 6.665801 25 C 6.972071 4.996818 6.157805 4.057099 2.083985 26 C 4.692451 8.701980 12.365238 6.453813 7.744165 27 C 4.963108 8.060315 11.000002 4.866403 6.835370 28 C 6.063483 9.975021 13.459734 7.382065 8.796499 29 C 6.277297 9.418549 12.211543 6.036935 8.005010 30 C 6.748448 10.301270 13.393914 7.206394 8.916874 31 C 8.171240 11.689602 14.646409 8.435230 10.171782 32 H 2.788484 2.392174 6.060765 3.295982 4.032945 33 H 3.236952 3.872010 7.397240 2.524652 2.072518 34 H 3.184651 2.297433 6.429585 3.339557 2.055341 35 H 4.386740 4.974614 6.910482 2.510324 5.181338 36 H 4.820731 3.960554 5.425676 3.092403 5.111953 37 H 3.909477 4.667874 7.042321 3.831150 5.900324 38 H 5.131476 4.526946 6.302911 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329412 3.892375 40 H 6.938878 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408295 42 H 5.648139 2.990561 5.848295 4.863874 2.123803 43 H 2.442527 6.799811 11.062867 6.058486 6.586722 44 H 7.925312 5.990110 6.566869 4.655657 3.121571 45 H 4.421453 8.664852 12.603464 6.928715 7.922327 46 H 4.892313 7.451873 10.081780 3.977675 6.233394 47 H 6.760437 10.823889 14.448625 8.405980 9.670290 48 H 7.097881 9.900871 12.327862 6.218372 8.362531 6 7 8 9 10 6 N 0.000000 7 N 5.203838 0.000000 8 N 7.028367 2.251498 0.000000 9 N 7.589552 10.926585 13.013906 0.000000 10 C 3.206092 2.955353 4.401925 10.343947 0.000000 11 C 2.479771 4.452519 5.824829 10.010087 1.553492 12 C 3.578122 2.420345 3.594049 10.431949 1.543457 13 C 4.636087 3.281086 4.147200 11.760150 1.526419 14 C 2.980689 5.377075 6.881295 10.012014 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505273 4.074045 4.245448 12.876860 2.557954 17 C 5.434111 3.598613 4.517763 12.113402 2.540567 18 C 1.375796 6.064685 7.816647 6.845031 4.389745 19 C 6.826809 4.960225 4.705504 14.159714 3.846174 20 C 6.768903 4.565713 4.953673 13.457320 3.829719 21 C 6.083199 2.197313 1.321075 12.483432 3.520754 22 C 2.309340 6.452525 7.902713 7.752306 4.739246 23 C 7.345143 5.140579 5.021290 14.397186 4.310287 24 C 2.448478 6.838354 8.750744 5.378755 5.505760 25 C 6.509432 1.320305 1.352107 12.076887 4.057655 26 C 3.734519 7.966529 9.785636 4.820135 6.773413 27 C 2.820505 6.748570 8.843645 4.820528 5.594304 28 C 4.865264 8.865832 10.773463 3.501910 7.877763 29 C 4.201956 7.785070 9.922367 3.501764 6.885875 30 C 5.056010 8.788087 10.840028 2.586259 7.930622 31 C 6.448483 9.941463 12.019005 1.159561 9.250388 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017795 2.715226 4.196072 9.464413 2.150590 34 H 3.977655 3.295389 3.911183 11.033746 2.194109 35 H 2.727812 5.317392 7.084552 9.207434 2.809684 36 H 4.013311 5.451972 6.765730 10.959600 2.750762 37 H 3.219196 6.383879 7.831073 10.051025 3.485416 38 H 3.790004 2.022841 4.123775 9.716368 1.926985 39 H 5.191653 3.547488 4.891098 11.394724 2.708172 40 H 7.568697 5.763566 5.187533 15.010765 4.704404 41 H 7.498565 5.172978 5.592712 13.845728 4.699414 42 H 6.386682 3.221632 2.148601 13.040651 3.915748 43 H 3.348696 7.281803 8.626856 7.722536 5.747005 44 H 7.239503 2.096557 2.144254 12.324715 4.891242 45 H 4.094887 8.304326 9.957580 5.620082 7.044959 46 H 2.438862 6.064749 8.217638 5.637022 4.838457 47 H 5.828487 9.780646 11.619479 3.483735 8.844222 48 H 4.828515 7.984483 10.186911 3.483564 7.229457 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054169 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839036 4.483952 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400565 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850226 5.816255 20 C 4.712426 4.803991 2.431739 4.633038 6.126240 21 C 4.793227 2.523263 3.432123 5.994422 5.376800 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544056 6.993839 5.289806 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157062 26 C 6.148079 6.641869 8.275831 6.581777 4.716048 27 C 5.193602 5.855034 7.017631 5.293054 4.109041 28 C 7.334701 7.787172 9.377774 7.640233 5.960082 29 C 6.551964 7.125546 8.283550 6.557385 5.490749 30 C 7.512257 8.002914 9.385556 7.633565 6.287920 31 C 8.883956 9.332413 10.683371 8.931432 7.696350 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715759 1.085484 2.893257 4.193752 3.015016 35 H 2.153178 4.161133 3.517279 1.086992 2.720220 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676979 3.756100 3.736590 39 H 3.718166 3.897220 2.125150 3.560761 4.885663 40 H 5.153964 5.039861 3.415769 5.641036 6.465978 41 H 5.587575 5.716965 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758213 6.230442 5.516701 43 H 4.933420 5.329695 7.130501 5.814561 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334654 6.773781 8.533721 6.910386 4.843384 46 H 4.539676 5.299271 6.185967 4.506506 3.701972 47 H 8.272092 8.666203 10.353241 8.623265 6.853545 48 H 7.011936 7.589964 8.540401 6.864718 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743562 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182261 6.836475 4.138223 4.804113 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715186 1.466500 9.231238 9.083484 25 C 4.525716 4.135697 7.347301 5.119575 4.766327 26 C 9.090072 9.062551 2.502876 10.450991 10.430044 27 C 8.091670 7.500130 2.474412 9.379046 8.864382 28 C 10.282298 10.051875 3.768529 11.633158 11.429287 29 C 9.407518 8.662804 3.750553 10.676338 10.014050 30 C 10.429316 9.877559 4.258803 11.740252 11.245352 31 C 11.772180 11.092174 5.685481 13.067066 12.447796 32 H 2.762475 3.830728 4.305397 3.980667 4.796939 33 H 4.117804 4.453465 3.630848 5.440120 5.704021 34 H 2.948163 4.200787 4.650999 4.234488 5.202744 35 H 4.557936 3.782478 4.044918 5.573192 4.940651 36 H 3.381487 2.936558 5.318356 4.156435 3.786630 37 H 4.560222 4.568666 4.300819 5.513716 5.517135 38 H 3.949352 2.842644 4.895408 4.994827 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353148 4.695438 7.065718 4.017386 5.210512 43 H 7.544013 8.250231 2.210283 8.889645 9.512393 44 H 5.393261 4.648676 8.085244 5.858485 5.160896 45 H 9.206328 9.448682 2.733147 10.574225 10.794305 46 H 7.338034 6.552474 2.660212 8.576793 7.901074 47 H 11.206760 11.074434 4.640932 12.568361 12.452172 48 H 9.750065 8.750502 4.615133 10.960465 10.063497 21 22 23 24 25 21 C 0.000000 22 C 6.794291 0.000000 23 C 4.761453 8.800995 0.000000 24 C 7.896166 2.531850 9.738076 0.000000 25 C 2.087129 7.657134 5.202361 8.122372 0.000000 26 C 8.912016 3.017935 11.033319 1.399095 9.211195 27 C 8.140959 3.764920 9.692030 1.398718 8.031368 28 C 9.995254 4.397660 12.129704 2.417545 10.091977 29 C 9.311921 4.943820 10.918196 2.418290 9.023420 30 C 10.180751 5.202235 12.081994 2.792497 10.010074 31 C 11.435984 6.605465 13.346897 4.219194 11.123339 32 H 4.767363 4.221349 4.829374 5.677517 5.908335 33 H 3.238353 3.780920 6.088336 4.661786 3.880026 34 H 2.642349 4.406187 5.187507 5.937280 4.126707 35 H 6.316050 4.846364 5.701786 4.825974 6.494117 36 H 5.972493 5.788610 4.296804 6.344105 6.424781 37 H 6.863832 4.692766 5.909633 5.329516 7.510075 38 H 3.744431 5.590375 5.040450 5.599358 3.221508 39 H 4.668128 7.182936 3.363000 7.318869 4.213460 40 H 4.589900 8.502855 2.156405 9.959574 5.817653 41 H 5.635225 9.353976 2.137014 9.740753 5.274185 42 H 1.077115 6.822261 4.895850 8.238253 3.143541 43 H 7.510252 1.076282 9.768350 2.937915 8.440968 44 H 3.128000 8.504364 5.727427 8.732392 1.077059 45 H 9.000741 2.719392 11.276763 2.156605 9.518164 46 H 7.564444 4.027196 8.791895 2.139454 7.352874 47 H 10.826355 5.055561 13.115512 3.397027 10.980808 48 H 9.685541 5.882181 11.069362 3.398071 9.184632 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060072 7.492605 8.367419 33 H 5.702829 5.015472 6.812533 6.246684 7.051490 34 H 6.926108 6.455725 8.163720 7.767724 8.539666 35 H 6.178034 4.575522 7.103510 5.757180 6.927187 36 H 7.653878 6.268794 8.694723 7.498271 8.630452 37 H 6.517010 5.459050 7.590396 6.699649 7.673567 38 H 6.893159 5.304388 7.759148 6.382728 7.540168 39 H 8.694831 6.926222 9.576350 7.996868 9.269806 40 H 11.122582 10.212830 12.353139 11.537418 12.547657 41 H 11.112824 9.388616 12.037282 10.458560 11.743538 42 H 9.189126 8.637087 10.351254 9.863140 10.662421 43 H 2.908368 4.307737 4.241356 5.305493 5.281464 44 H 9.824024 8.501926 10.603468 9.386293 10.405866 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369736 3.318823 0.000000 34 H 9.909642 2.561363 1.772647 0.000000 35 H 8.162636 3.051402 4.245834 4.686477 0.000000 36 H 9.899627 2.502527 4.719788 4.512962 1.770743 37 H 8.970899 2.478216 4.894753 4.821676 1.768294 38 H 8.712994 4.021778 2.544819 3.482210 3.454302 39 H 10.416288 4.278372 4.487961 4.651814 3.448701 40 H 13.900911 4.516142 6.118426 4.701626 6.456243 41 H 12.881493 5.765939 6.551650 6.204198 5.486987 42 H 11.963639 4.685916 3.630384 2.540571 6.708079 43 H 6.614387 5.154724 4.596220 5.166085 5.904496 44 H 11.431867 6.842610 4.767204 5.174684 7.102908 45 H 4.570295 6.834552 5.859163 6.894193 6.664327 46 H 4.584628 5.546046 4.577550 5.998557 3.685750 47 H 2.667699 8.937589 7.673758 8.976692 8.130991 48 H 2.667345 8.015179 6.766091 8.330134 5.952865 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061477 4.608895 2.381229 0.000000 40 H 4.977977 6.181911 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206982 6.988949 4.556932 5.337566 4.233711 43 H 6.830314 5.665800 6.565456 8.234397 9.341075 44 H 7.102095 8.264601 3.738402 4.569287 6.585288 45 H 7.989397 6.769436 7.382058 9.192561 11.158768 46 H 5.410857 4.803436 4.449009 5.924442 9.460430 47 H 9.689968 8.521336 8.766934 10.624887 13.251715 48 H 7.718201 7.075924 6.508067 7.981013 11.877241 41 42 43 44 45 41 H 0.000000 42 H 6.127844 0.000000 43 H 10.392854 7.468757 0.000000 44 H 5.468505 4.156261 9.291875 0.000000 45 H 11.550449 9.158565 2.244480 10.208109 0.000000 46 H 8.378219 8.119782 4.776444 7.796064 4.282053 47 H 13.082085 11.137526 4.688972 11.499887 2.448325 48 H 10.402000 10.321803 6.323699 9.439466 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195733753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797570488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000728 -0.000003136 -0.000001928 2 9 0.000000443 -0.000003370 -0.000000673 3 9 0.000000103 0.000000004 -0.000000546 4 8 -0.000000254 0.000001368 0.000000653 5 7 -0.000000585 -0.000001747 0.000003034 6 7 0.000000284 0.000000154 -0.000001464 7 7 -0.000000842 -0.000000250 0.000003985 8 7 -0.000000902 -0.000002098 0.000005139 9 7 -0.000000402 0.000004851 0.000000389 10 6 -0.000000038 -0.000000279 0.000000095 11 6 0.000000445 -0.000000703 -0.000001896 12 6 -0.000000091 -0.000001862 0.000001323 13 6 0.000000111 -0.000000226 -0.000000090 14 6 0.000000570 0.000001090 -0.000003023 15 6 0.000000365 -0.000001120 -0.000001788 16 6 0.000000258 -0.000001666 -0.000000828 17 6 -0.000000147 0.000001394 0.000000151 18 6 0.000000449 -0.000000591 -0.000001223 19 6 0.000000113 -0.000001717 -0.000000800 20 6 -0.000000052 0.000001510 0.000000036 21 6 -0.000000617 -0.000002897 0.000003522 22 6 0.000000495 -0.000002567 -0.000001727 23 6 0.000000150 -0.000000093 -0.000000210 24 6 0.000000081 0.000000499 -0.000001042 25 6 -0.000001158 -0.000000552 0.000005170 26 6 0.000000264 -0.000000190 -0.000001049 27 6 -0.000000066 0.000002327 -0.000000471 28 6 0.000000145 0.000000922 -0.000000754 29 6 -0.000000191 0.000003491 -0.000000273 30 6 -0.000000103 0.000002734 -0.000000124 31 6 -0.000000247 0.000003879 0.000000024 32 1 0.000000651 -0.000001808 -0.000002388 33 1 -0.000000255 -0.000001629 0.000001646 34 1 0.000000051 -0.000003121 0.000000789 35 1 0.000000423 0.000002199 -0.000002608 36 1 0.000000602 0.000001323 -0.000003196 37 1 0.000000929 0.000000700 -0.000004428 38 1 -0.000000485 0.000001460 0.000001871 39 1 -0.000000291 0.000002595 0.000000474 40 1 0.000000445 -0.000002920 -0.000001013 41 1 -0.000000239 0.000002756 0.000000233 42 1 -0.000000387 -0.000004224 0.000003053 43 1 0.000000572 -0.000003434 -0.000001708 44 1 -0.000001391 0.000000441 0.000006218 45 1 0.000000393 -0.000001625 -0.000001323 46 1 -0.000000081 0.000002886 -0.000000563 47 1 0.000000098 0.000000353 -0.000000741 48 1 -0.000000346 0.000004891 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000035 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= 1.27D-11 DEPred=-2.04D-11 R=-6.24D-01 Trust test=-6.24D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.01436213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 -0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61402 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.002855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564554 2.599854 2 9 0 -3.557526 -0.954943 1.730064 3 9 0 -6.923276 -0.957166 -1.512509 4 8 0 -0.782776 0.322822 -1.210378 5 7 0 -2.190303 1.985955 0.815392 6 7 0 1.565139 -1.041409 0.233803 7 7 0 -1.982444 2.729208 -0.292496 8 7 0 -3.806076 3.454705 0.810800 9 7 0 8.666783 0.761382 -1.745561 10 6 0 -1.503945 -0.181646 -0.113379 11 6 0 -0.863046 -1.543069 0.272771 12 6 0 -1.380797 0.813997 1.059561 13 6 0 -2.968586 -0.394124 -0.487053 14 6 0 -0.774477 -2.470808 -0.935610 15 6 0 0.493388 -1.361061 0.887108 16 6 0 -3.929601 -0.772985 0.443074 17 6 0 -3.407203 -0.213529 -1.795959 18 6 0 2.658290 -0.932644 1.062059 19 6 0 -5.260554 -0.968892 0.133984 20 6 0 -4.733957 -0.399619 -2.159413 21 6 0 -3.286098 2.421707 1.449375 22 6 0 2.398957 -1.179846 2.382905 23 6 0 -5.637165 -0.774505 -1.182767 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976460 3.597021 -0.247347 26 6 0 5.120977 -0.529117 1.253700 27 6 0 4.036750 -0.264969 -0.881332 28 6 0 6.333000 -0.185613 0.687550 29 6 0 5.244079 0.079159 -1.459169 30 6 0 6.400912 0.121021 -0.675746 31 6 0 7.650895 0.474463 -1.265735 32 1 0 -1.516428 -1.984720 1.025801 33 1 0 -0.338442 1.115719 1.144987 34 1 0 -1.705062 0.377098 1.998840 35 1 0 -0.101385 -2.047781 -1.676925 36 1 0 -1.756115 -2.607140 -1.386206 37 1 0 -0.393857 -3.444495 -0.632647 38 1 0 -1.026619 1.258982 -1.300823 39 1 0 -2.679426 0.074205 -2.539690 40 1 0 -5.971775 -1.258436 0.891825 41 1 0 -5.066942 -0.258647 -3.176649 42 1 0 -3.653565 1.968102 2.354575 43 1 0 3.073664 -1.158543 3.221176 44 1 0 -3.098440 4.356332 -1.001420 45 1 0 5.086157 -0.769663 2.306641 46 1 0 3.136906 -0.298940 -1.476851 47 1 0 7.227909 -0.155438 1.291788 48 1 0 5.297834 0.316162 -2.511838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433280 0.000000 3 F 8.723991 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941258 3.369689 6.040043 2.975044 0.000000 6 N 2.557699 5.337412 8.666596 3.075629 4.858654 7 N 5.852347 4.488274 6.284076 2.841198 1.350203 8 N 7.008628 4.511299 5.880417 4.799395 2.183568 9 N 9.328522 12.824175 15.686225 9.474857 11.222048 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543442 2.883899 6.361732 2.398230 1.445131 13 C 4.970089 2.361562 4.124093 2.411426 2.822563 14 C 3.954060 4.141138 6.358589 2.807122 4.993326 15 C 1.743286 4.157573 7.805652 2.977164 4.290671 16 C 5.210133 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251647 9.921462 4.310580 5.664619 19 C 6.520864 2.334089 2.340026 4.850395 4.315307 20 C 7.351504 4.101269 2.349992 4.127277 4.583733 21 C 5.785916 3.399151 5.780882 4.212627 1.338873 22 C 1.710330 5.996371 10.105833 5.029226 5.791433 23 C 7.462260 3.583579 1.340215 4.976944 4.847023 24 C 3.971426 7.625945 11.066696 5.110264 6.665798 25 C 6.972077 4.996816 6.157809 4.057100 2.083985 26 C 4.692452 8.701991 12.365240 6.453819 7.744192 27 C 4.963106 8.060302 10.999986 4.866375 6.835328 28 C 6.063484 9.975029 13.459733 7.382067 8.796519 29 C 6.277296 9.418536 12.211525 6.036908 8.004969 30 C 6.748448 10.301267 13.393903 7.206382 8.916863 31 C 8.171240 11.689599 14.646396 8.435216 10.171768 32 H 2.788485 2.392176 6.060766 3.295982 4.032944 33 H 3.236959 3.872009 7.397241 2.524651 2.072518 34 H 3.184660 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974613 6.910475 2.510323 5.181336 36 H 4.820729 3.960552 5.425672 3.092407 5.111954 37 H 3.909472 4.667877 7.042320 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938885 2.573587 2.603256 5.817675 4.983116 41 H 8.298860 5.180636 2.589067 4.749568 5.408297 42 H 5.648149 2.990557 5.848294 4.863873 2.123803 43 H 2.442527 6.799819 11.062872 6.058486 6.586730 44 H 7.925319 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664873 12.603473 6.928732 7.922381 46 H 4.892310 7.451850 10.081756 3.977626 6.233320 47 H 6.760438 10.823904 14.448629 8.405989 9.670327 48 H 7.097879 9.900850 12.327836 6.218333 8.362467 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028365 2.251498 0.000000 9 N 7.589551 10.926563 13.013884 0.000000 10 C 3.206089 2.955354 4.401927 10.343937 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578120 2.420345 3.594050 10.431938 1.543457 13 C 4.636084 3.281087 4.147203 11.760138 1.526418 14 C 2.980690 5.377076 6.881297 10.012016 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074045 4.245449 12.876851 2.557954 17 C 5.434106 3.598617 4.517769 12.113386 2.540567 18 C 1.375796 6.064684 7.816648 6.845031 4.389744 19 C 6.826808 4.960225 4.705507 14.159705 3.846174 20 C 6.768899 4.565716 4.953680 13.457304 3.829718 21 C 6.083197 2.197313 1.321075 12.483415 3.520755 22 C 2.309340 6.452530 7.902721 7.752306 4.739249 23 C 7.345140 5.140581 5.021295 14.397173 4.310287 24 C 2.448478 6.838348 8.750740 5.378755 5.505756 25 C 6.509429 1.320305 1.352107 12.076862 4.057656 26 C 3.734517 7.966555 9.785666 4.820134 6.773421 27 C 2.820505 6.748520 8.843597 4.820528 5.594283 28 C 4.865262 8.865849 10.773484 3.501909 7.877767 29 C 4.201955 7.785019 9.922317 3.501764 6.885855 30 C 5.056009 8.788071 10.840013 2.586259 7.930614 31 C 6.448482 9.941443 12.018986 1.159561 9.250379 32 H 3.318607 4.916930 5.905595 10.905013 2.132831 33 H 3.017794 2.715225 4.196071 9.464402 2.150590 34 H 3.977654 3.295388 3.911184 11.033738 2.194109 35 H 2.727814 5.317392 7.084551 9.207436 2.809682 36 H 4.013312 5.451976 6.765733 10.959602 2.750764 37 H 3.219196 6.383880 7.831075 10.051028 3.485416 38 H 3.789998 2.022842 4.123777 9.716349 1.926985 39 H 5.191646 3.547493 4.891105 11.394705 2.708173 40 H 7.568696 5.763565 5.187534 15.010757 4.704403 41 H 7.498559 5.172982 5.592720 13.845709 4.699414 42 H 6.386681 3.221632 2.148601 13.040638 3.915747 43 H 3.348696 7.281808 8.626864 7.722536 5.747007 44 H 7.239499 2.096557 2.144253 12.324686 4.891244 45 H 4.094883 8.304381 9.957642 5.620082 7.044978 46 H 2.438863 6.064662 8.217554 5.637022 4.838421 47 H 5.828485 9.780682 11.619522 3.483735 8.844233 48 H 4.828515 7.984405 10.186832 3.483564 7.229427 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482200 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871374 18 C 3.659973 4.400566 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816257 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432123 5.994422 5.376802 22 C 3.901955 4.473610 6.137144 4.769675 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544054 6.993834 5.289805 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157063 26 C 6.148077 6.641890 8.275837 6.581764 4.716047 27 C 5.193601 5.855002 7.017612 5.293069 4.109040 28 C 7.334699 7.787187 9.377776 7.640222 5.960081 29 C 6.551963 7.125515 8.283531 6.557397 5.490748 30 C 7.512255 8.002906 9.385547 7.633565 6.287919 31 C 8.883954 9.332403 10.683360 8.931433 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517274 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756101 3.736588 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641034 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944616 2.859107 3.758212 6.230440 5.516702 43 H 4.933421 5.329701 7.130504 5.814559 3.485213 44 H 6.436107 4.443655 4.779986 7.212141 7.011159 45 H 6.334651 6.773823 8.533736 6.910363 4.843382 46 H 4.539676 5.299213 6.185936 4.506537 3.701971 47 H 8.272090 8.666230 10.353249 8.623249 6.853544 48 H 7.011935 7.589917 8.540373 6.864740 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743559 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410687 4.182263 6.836478 4.138223 4.804115 22 C 6.631675 7.218598 1.368574 7.985627 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715179 1.466500 9.231236 9.083477 25 C 4.525717 4.135702 7.347300 5.119576 4.766332 26 C 9.090079 9.062553 2.502876 10.450997 10.430045 27 C 8.091655 7.500108 2.474411 9.379031 8.864362 28 C 10.282303 10.051873 3.768529 11.633162 11.429284 29 C 9.407502 8.662781 3.750552 10.676322 10.014029 30 C 10.429310 9.877547 4.258803 11.740245 11.245339 31 C 11.772173 11.092160 5.685481 13.067058 12.447781 32 H 2.762477 3.830728 4.305398 3.980668 4.796940 33 H 4.117803 4.453465 3.630850 5.440121 5.704021 34 H 2.948164 4.200789 4.651003 4.234489 5.202746 35 H 4.557932 3.782470 4.044919 5.573187 4.940643 36 H 3.381484 2.936557 5.318355 4.156432 3.786627 37 H 4.560223 4.568664 4.300816 5.513717 5.517133 38 H 3.949351 2.842645 4.895405 4.994827 4.151203 39 H 3.343285 1.079623 6.517480 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353145 4.695438 7.065722 4.017383 5.210512 43 H 7.544019 8.250232 2.210283 8.889652 9.512394 44 H 5.393262 4.648683 8.085243 5.858488 5.160904 45 H 9.206345 9.448692 2.733146 10.574240 10.794314 46 H 7.338008 6.552442 2.660211 8.576769 7.901045 47 H 11.206771 11.074437 4.640931 12.568370 12.452174 48 H 9.750041 8.750470 4.615133 10.960442 10.063467 21 22 23 24 25 21 C 0.000000 22 C 6.794300 0.000000 23 C 4.761454 8.800998 0.000000 24 C 7.896164 2.531850 9.738072 0.000000 25 C 2.087128 7.657140 5.202364 8.122366 0.000000 26 C 8.912046 3.017937 11.033322 1.399094 9.211224 27 C 8.140917 3.764918 9.692013 1.398718 8.031315 28 C 9.995276 4.397662 12.129704 2.417545 10.091997 29 C 9.311879 4.943819 10.918178 2.418290 9.023366 30 C 10.180740 5.202235 12.081984 2.792497 10.010056 31 C 11.435970 6.605465 13.346885 4.219194 11.123316 32 H 4.767362 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780928 6.088336 4.661785 3.880025 34 H 2.642350 4.406195 5.187508 5.937280 4.126708 35 H 6.316049 4.846363 5.701779 4.825974 6.494116 36 H 5.972493 5.788608 4.296800 6.344105 6.424785 37 H 6.863833 4.692760 5.909633 5.329515 7.510076 38 H 3.744431 5.590376 5.040450 5.599350 3.221509 39 H 4.668132 7.182935 3.363000 7.318861 4.213466 40 H 4.589899 8.502860 2.156405 9.959573 5.817653 41 H 5.635228 9.353976 2.137014 9.740745 5.274192 42 H 1.077115 6.822272 4.895850 8.238253 3.143541 43 H 7.510262 1.076282 9.768354 2.937915 8.440974 44 H 3.128000 8.504369 5.727433 8.732384 1.077059 45 H 9.000800 2.719396 11.276773 2.156605 9.518224 46 H 7.564371 4.027193 8.791869 2.139454 7.352785 47 H 10.826396 5.055564 13.115517 3.397027 10.980849 48 H 9.685474 5.882180 11.069335 3.398071 9.184547 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367419 33 H 5.702856 5.015434 6.812552 6.246650 7.051482 34 H 6.926129 6.455699 8.163735 7.767700 8.539661 35 H 6.178023 4.575538 7.103501 5.757194 6.927188 36 H 7.653866 6.268807 8.694713 7.498282 8.630452 37 H 6.516987 5.459076 7.590378 6.699671 7.673568 38 H 6.893172 5.304348 7.759154 6.382688 7.540152 39 H 8.694831 6.926197 9.576346 7.996842 9.269791 40 H 11.122589 10.212817 12.353144 11.537405 12.547652 41 H 11.112823 9.388595 12.037277 10.458537 11.743523 42 H 9.189157 8.637050 10.351277 9.863103 10.662413 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824052 8.501869 10.603487 9.386233 10.405845 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369725 3.318822 0.000000 34 H 9.909635 2.561362 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686477 0.000000 36 H 9.899628 2.502526 4.719790 4.512962 1.770743 37 H 8.970901 2.478217 4.894753 4.821676 1.768294 38 H 8.712976 4.021778 2.544818 3.482210 3.454301 39 H 10.416271 4.278372 4.487961 4.651815 3.448693 40 H 13.900904 4.516143 6.118426 4.701626 6.456238 41 H 12.881476 5.765939 6.551650 6.204199 5.486978 42 H 11.963629 4.685914 3.630385 2.540571 6.708076 43 H 6.614388 5.154725 4.596227 5.166094 5.904496 44 H 11.431841 6.842611 4.767202 5.174685 7.102909 45 H 4.570296 6.834548 5.859214 6.894234 6.664306 46 H 4.584629 5.546048 4.577482 5.998510 3.685785 47 H 2.667699 8.937587 7.673791 8.976719 8.130976 48 H 2.667345 8.015181 6.766038 8.330095 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061477 4.608892 2.381231 0.000000 40 H 4.977973 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201555 4.705967 2.493339 4.286114 42 H 6.206980 6.988948 4.556932 5.337567 4.233708 43 H 6.830312 5.665795 6.565457 8.234397 9.341082 44 H 7.102101 8.264603 3.738403 4.569295 6.585290 45 H 7.989376 6.769394 7.382089 9.192569 11.158784 46 H 5.410884 4.803487 4.448938 5.924406 9.460408 47 H 9.689952 8.521306 8.766952 10.624888 13.251725 48 H 7.718221 7.075962 6.508008 7.980977 11.877220 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392855 7.468769 0.000000 44 H 5.468514 4.156261 9.291880 0.000000 45 H 11.550455 9.158624 2.244489 10.208169 0.000000 46 H 8.378189 8.119717 4.776440 7.795969 4.282053 47 H 13.082084 11.137567 4.688977 11.499928 2.448326 48 H 10.401969 10.321745 6.323696 9.439372 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198257126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800093868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000603 -0.000003352 -0.000002070 2 9 0.000000367 -0.000003319 -0.000000968 3 9 0.000000114 -0.000000000 -0.000000515 4 8 -0.000000214 0.000001373 0.000000624 5 7 -0.000000545 -0.000001678 0.000002971 6 7 0.000000269 0.000000127 -0.000001335 7 7 -0.000000859 -0.000000170 0.000003833 8 7 -0.000001035 -0.000002362 0.000005048 9 7 -0.000000418 0.000004816 0.000000367 10 6 0.000000058 -0.000000283 -0.000000042 11 6 0.000000457 -0.000000579 -0.000001814 12 6 -0.000000208 -0.000001818 0.000001353 13 6 -0.000000015 -0.000000215 -0.000000140 14 6 0.000000632 0.000000972 -0.000003149 15 6 0.000000538 -0.000000979 -0.000001704 16 6 0.000000248 -0.000001790 -0.000000298 17 6 -0.000000120 0.000001407 0.000000137 18 6 0.000000245 -0.000000716 -0.000001477 19 6 0.000000377 -0.000001707 -0.000000602 20 6 -0.000000132 0.000001497 0.000000002 21 6 -0.000000606 -0.000002843 0.000003773 22 6 0.000000544 -0.000002410 -0.000001580 23 6 0.000000038 -0.000000044 -0.000000538 24 6 0.000000280 0.000000507 -0.000000931 25 6 -0.000000967 -0.000000479 0.000005243 26 6 0.000000196 -0.000000193 -0.000001001 27 6 0.000000004 0.000002341 -0.000000664 28 6 0.000000031 0.000000907 -0.000000611 29 6 -0.000000176 0.000003433 -0.000000212 30 6 -0.000000154 0.000002767 -0.000000416 31 6 -0.000000269 0.000003921 0.000000104 32 1 0.000000627 -0.000001814 -0.000002370 33 1 -0.000000243 -0.000001627 0.000001650 34 1 0.000000033 -0.000003194 0.000000783 35 1 0.000000405 0.000002196 -0.000002569 36 1 0.000000604 0.000001339 -0.000003177 37 1 0.000000902 0.000000740 -0.000004420 38 1 -0.000000528 0.000001416 0.000001926 39 1 -0.000000264 0.000002607 0.000000467 40 1 0.000000393 -0.000002933 -0.000001008 41 1 -0.000000235 0.000002760 0.000000247 42 1 -0.000000375 -0.000004181 0.000003074 43 1 0.000000610 -0.000003392 -0.000001670 44 1 -0.000001377 0.000000429 0.000006200 45 1 0.000000408 -0.000001581 -0.000001379 46 1 -0.000000073 0.000002855 -0.000000537 47 1 0.000000170 0.000000385 -0.000000699 48 1 -0.000000341 0.000004861 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000035 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= -2.82D-11 DEPred=-1.00D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.27770046D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 0.00000 0.00000 1.91280 A5 2.26842 -0.00000 0.00000 -0.00000 -0.00000 2.26842 A6 1.95338 0.00000 0.00000 -0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79041 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 -0.00000 1.93895 A16 1.94819 -0.00000 0.00000 0.00000 0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A20 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89110 -0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91705 -0.00000 0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 0.00000 -0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 0.00000 0.00000 1.98685 A37 2.11710 -0.00000 0.00000 -0.00000 -0.00000 2.11710 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 0.00000 -0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 0.00000 -0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12572 -0.00000 0.00000 -0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A54 1.92596 -0.00000 0.00000 -0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14135 A56 2.21585 0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09295 A78 2.08993 -0.00000 0.00000 0.00000 0.00000 2.08993 A79 2.10075 0.00000 0.00000 -0.00000 -0.00000 2.10075 A80 2.09251 -0.00000 0.00000 0.00000 0.00000 2.09251 A81 2.09374 0.00000 0.00000 -0.00000 -0.00000 2.09374 A82 2.09417 -0.00000 0.00000 0.00000 0.00000 2.09417 A83 2.09527 0.00000 0.00000 0.00000 0.00000 2.09527 A84 3.14181 0.00000 0.00000 0.00000 0.00000 3.14181 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D2 -3.13050 0.00000 0.00000 0.00000 0.00000 -3.13050 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13789 -0.00000 0.00000 0.00000 0.00000 3.13790 D5 -2.88941 0.00000 0.00000 -0.00000 -0.00000 -2.88941 D6 -0.81245 -0.00000 0.00000 0.00000 0.00000 -0.81245 D7 1.31000 -0.00000 0.00000 -0.00000 -0.00000 1.31000 D8 3.02674 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01448 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01147 -0.00000 0.00000 0.00000 0.00000 -1.01147 D11 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0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.314423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599842 2 9 0 -3.557522 -0.954960 1.730059 3 9 0 -6.923280 -0.957160 -1.512505 4 8 0 -0.782781 0.322835 -1.210379 5 7 0 -2.190307 1.985952 0.815406 6 7 0 1.565141 -1.041407 0.233794 7 7 0 -1.982453 2.729212 -0.292478 8 7 0 -3.806086 3.454695 0.810825 9 7 0 8.666798 0.761356 -1.745554 10 6 0 -1.503947 -0.181641 -0.113382 11 6 0 -0.863044 -1.543066 0.272757 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968589 -0.394120 -0.487054 14 6 0 -0.774474 -2.470796 -0.935631 15 6 0 0.493389 -1.361061 0.887096 16 6 0 -3.929600 -0.772991 0.443073 17 6 0 -3.407209 -0.213514 -1.795957 18 6 0 2.658290 -0.932642 1.062052 19 6 0 -5.260553 -0.968898 0.133984 20 6 0 -4.733964 -0.399602 -2.159410 21 6 0 -3.286103 2.421696 1.449393 22 6 0 2.398954 -1.179843 2.382897 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976471 3.597022 -0.247322 26 6 0 5.120966 -0.529053 1.253714 27 6 0 4.036771 -0.265037 -0.881350 28 6 0 6.332992 -0.185555 0.687567 29 6 0 5.244103 0.079083 -1.459185 30 6 0 6.400922 0.121009 -0.675744 31 6 0 7.650908 0.474444 -1.265730 32 1 0 -1.516426 -1.984725 1.025784 33 1 0 -0.338445 1.115717 1.144992 34 1 0 -1.705062 0.377087 1.998841 35 1 0 -0.101381 -2.047763 -1.676941 36 1 0 -1.756111 -2.607124 -1.386229 37 1 0 -0.393854 -3.444485 -0.632675 38 1 0 -1.026626 1.258996 -1.300817 39 1 0 -2.679435 0.074229 -2.539687 40 1 0 -5.971772 -1.258450 0.891823 41 1 0 -5.066951 -0.258622 -3.176643 42 1 0 -3.653566 1.968085 2.354592 43 1 0 3.073660 -1.158543 3.221169 44 1 0 -3.098455 4.356336 -1.001391 45 1 0 5.086133 -0.769540 2.306668 46 1 0 3.136938 -0.299056 -1.476883 47 1 0 7.227889 -0.155330 1.291819 48 1 0 5.297871 0.316033 -2.511865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433271 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941248 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337411 8.666600 3.075635 4.858659 7 N 5.852339 4.488277 6.284074 2.841198 1.350203 8 N 7.008617 4.511300 5.880410 4.799394 2.183568 9 N 9.328522 12.824182 15.686241 9.474876 11.222071 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119264 6.344833 2.384895 3.809207 12 C 3.543433 2.883901 6.361731 2.398230 1.445130 13 C 4.970084 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358592 2.807121 4.993326 15 C 1.743285 4.157570 7.805652 2.977166 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624599 18 C 2.533484 6.251643 9.921463 4.310584 5.664619 19 C 6.520857 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583731 21 C 5.785905 3.399154 5.780879 4.212627 1.338873 22 C 1.710329 5.996363 10.105829 5.029226 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110273 6.665804 25 C 6.972068 4.996819 6.157805 4.057099 2.083985 26 C 4.692451 8.701979 12.365237 6.453812 7.744163 27 C 4.963108 8.060318 11.000004 4.866409 6.835380 28 C 6.063483 9.975021 13.459734 7.382065 8.796500 29 C 6.277298 9.418552 12.211546 6.036940 8.005021 30 C 6.748448 10.301272 13.393915 7.206397 8.916880 31 C 8.171240 11.689604 14.646411 8.435234 10.171789 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236950 3.872010 7.397240 2.524652 2.072518 34 H 3.184649 2.297433 6.429585 3.339557 2.055341 35 H 4.386741 4.974614 6.910482 2.510324 5.181338 36 H 4.820731 3.960553 5.425676 3.092403 5.111953 37 H 3.909479 4.667873 7.042321 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892375 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298857 5.180637 2.589067 4.749568 5.408294 42 H 5.648137 2.990561 5.848292 4.863874 2.123803 43 H 2.442527 6.799810 11.062867 6.058485 6.586721 44 H 7.925310 5.990111 6.566869 4.655658 3.121571 45 H 4.421453 8.664849 12.603463 6.928712 7.922321 46 H 4.892313 7.451878 10.081783 3.977684 6.233409 47 H 6.760437 10.823888 14.448625 8.405979 9.670288 48 H 7.097881 9.900875 12.327866 6.218380 8.362546 6 7 8 9 10 6 N 0.000000 7 N 5.203841 0.000000 8 N 7.028370 2.251498 0.000000 9 N 7.589553 10.926593 13.013915 0.000000 10 C 3.206093 2.955353 4.401925 10.343950 0.000000 11 C 2.479771 4.452520 5.824829 10.010087 1.553492 12 C 3.578124 2.420345 3.594049 10.431954 1.543457 13 C 4.636088 3.281086 4.147200 11.760152 1.526418 14 C 2.980688 5.377075 6.881295 10.012013 2.539380 15 C 1.295235 4.924583 6.456222 8.845344 2.526131 16 C 5.505273 4.074045 4.245447 12.876862 2.557954 17 C 5.434111 3.598613 4.517762 12.113405 2.540567 18 C 1.375796 6.064686 7.816649 6.845031 4.389745 19 C 6.826809 4.960225 4.705503 14.159716 3.846174 20 C 6.768904 4.565712 4.953671 13.457322 3.829719 21 C 6.083201 2.197313 1.321075 12.483440 3.520754 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345144 5.140578 5.021289 14.397189 4.310287 24 C 2.448478 6.838358 8.750748 5.378755 5.505761 25 C 6.509435 1.320305 1.352107 12.076897 4.057655 26 C 3.734519 7.966527 9.785635 4.820135 6.773412 27 C 2.820505 6.748581 8.843657 4.820528 5.594308 28 C 4.865264 8.865832 10.773463 3.501910 7.877763 29 C 4.201956 7.785081 9.922380 3.501764 6.885880 30 C 5.056011 8.788094 10.840035 2.586259 7.930624 31 C 6.448483 9.941471 12.019014 1.159561 9.250391 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017798 2.715226 4.196072 9.464419 2.150590 34 H 3.977656 3.295389 3.911183 11.033751 2.194109 35 H 2.727812 5.317393 7.084551 9.207434 2.809683 36 H 4.013310 5.451973 6.765729 10.959600 2.750762 37 H 3.219195 6.383880 7.831073 10.051021 3.485416 38 H 3.790005 2.022842 4.123776 9.716373 1.926985 39 H 5.191653 3.547488 4.891097 11.394727 2.708172 40 H 7.568697 5.763566 5.187532 15.010767 4.704404 41 H 7.498565 5.172977 5.592710 13.845730 4.699414 42 H 6.386684 3.221632 2.148601 13.040658 3.915747 43 H 3.348696 7.281802 8.626855 7.722536 5.747004 44 H 7.239506 2.096557 2.144254 12.324725 4.891243 45 H 4.094887 8.304320 9.957573 5.620081 7.044957 46 H 2.438862 6.064766 8.217654 5.637022 4.838464 47 H 5.828488 9.780643 11.619477 3.483735 8.844221 48 H 4.828515 7.984499 10.186928 3.483564 7.229463 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483952 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400566 5.861015 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633038 6.126240 21 C 4.793227 2.523263 3.432122 5.994422 5.376801 22 C 3.901955 4.473603 6.137141 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544059 6.993840 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148079 6.641868 8.275831 6.581778 4.716048 27 C 5.193603 5.855042 7.017634 5.293051 4.109041 28 C 7.334701 7.787172 9.377774 7.640233 5.960083 29 C 6.551965 7.125554 8.283554 6.557382 5.490749 30 C 7.512257 8.002918 9.385558 7.633564 6.287920 31 C 8.883956 9.332418 10.683373 8.931431 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715759 1.085484 2.893257 4.193752 3.015016 35 H 2.153178 4.161133 3.517279 1.086992 2.720220 36 H 2.163798 4.222181 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736590 39 H 3.718166 3.897220 2.125150 3.560761 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716965 3.413997 5.323646 6.974721 42 H 4.944616 2.859107 3.758212 6.230441 5.516701 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436106 4.443655 4.779983 7.212138 7.011159 45 H 6.334654 6.773776 8.533719 6.910389 4.843385 46 H 4.539677 5.299282 6.185972 4.506501 3.701972 47 H 8.272092 8.666201 10.353240 8.623267 6.853545 48 H 7.011936 7.589974 8.540406 6.864714 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410688 4.182259 6.836477 4.138222 4.804111 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887898 7.715187 1.466500 9.231238 9.083485 25 C 4.525716 4.135697 7.347302 5.119575 4.766326 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091673 7.500133 2.474412 9.379049 8.864385 28 C 10.282299 10.051875 3.768529 11.633158 11.429287 29 C 9.407521 8.662807 3.750553 10.676341 10.014053 30 C 10.429318 9.877561 4.258804 11.740254 11.245354 31 C 11.772183 11.092177 5.685481 13.067068 12.447798 32 H 2.762475 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453465 3.630850 5.440120 5.704021 34 H 2.948163 4.200787 4.651000 4.234488 5.202744 35 H 4.557935 3.782477 4.044918 5.573191 4.940651 36 H 3.381486 2.936558 5.318356 4.156434 3.786630 37 H 4.560221 4.568666 4.300819 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517485 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353147 4.695436 7.065720 4.017384 5.210510 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393261 4.648676 8.085246 5.858486 5.160896 45 H 9.206326 9.448680 2.733147 10.574224 10.794304 46 H 7.338039 6.552479 2.660212 8.576797 7.901079 47 H 11.206759 11.074433 4.640932 12.568360 12.452172 48 H 9.750070 8.750507 4.615134 10.960469 10.063502 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761452 8.800994 0.000000 24 C 7.896170 2.531850 9.738077 0.000000 25 C 2.087129 7.657133 5.202360 8.122375 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211194 27 C 8.140969 3.764920 9.692032 1.398718 8.031379 28 C 9.995255 4.397660 12.129704 2.417545 10.091978 29 C 9.311931 4.943820 10.918199 2.418290 9.023433 30 C 10.180757 5.202235 12.081996 2.792497 10.010081 31 C 11.435991 6.605465 13.346899 4.219194 11.123347 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661790 3.880025 34 H 2.642349 4.406186 5.187507 5.937282 4.126707 35 H 6.316050 4.846364 5.701785 4.825974 6.494117 36 H 5.972492 5.788610 4.296803 6.344104 6.424781 37 H 6.863832 4.692766 5.909633 5.329515 7.510075 38 H 3.744431 5.590373 5.040450 5.599360 3.221508 39 H 4.668127 7.182935 3.363000 7.318870 4.213459 40 H 4.589900 8.502854 2.156405 9.959575 5.817653 41 H 5.635223 9.353976 2.137014 9.740754 5.274184 42 H 1.077115 6.822261 4.895848 8.238256 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504363 5.727428 8.732396 1.077059 45 H 9.000735 2.719392 11.276761 2.156605 9.518157 46 H 7.564459 4.027196 8.791899 2.139454 7.352892 47 H 10.826353 5.055561 13.115512 3.397027 10.980805 48 H 9.685556 5.882182 11.069365 3.398071 9.184650 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702828 5.015481 6.812534 6.246693 7.051495 34 H 6.926107 6.455731 8.163720 7.767731 8.539670 35 H 6.178036 4.575519 7.103512 5.757178 6.927186 36 H 7.653879 6.268792 8.694724 7.498268 8.630451 37 H 6.517012 5.459044 7.590397 6.699643 7.673564 38 H 6.893158 5.304395 7.759147 6.382735 7.540172 39 H 8.694831 6.926225 9.576351 7.996872 9.269808 40 H 11.122581 10.212832 12.353139 11.537421 12.547658 41 H 11.112823 9.388619 12.037282 10.458563 11.743540 42 H 9.189126 8.637096 10.351255 9.863150 10.662427 43 H 2.908367 4.307737 4.241356 5.305493 5.281464 44 H 9.824022 8.501938 10.603469 9.386306 10.405874 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369741 3.318823 0.000000 34 H 9.909646 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686477 0.000000 36 H 9.899626 2.502526 4.719788 4.512962 1.770743 37 H 8.970896 2.478216 4.894754 4.821676 1.768294 38 H 8.712999 4.021778 2.544818 3.482209 3.454302 39 H 10.416291 4.278372 4.487961 4.651813 3.448701 40 H 13.900913 4.516141 6.118426 4.701626 6.456242 41 H 12.881495 5.765940 6.551649 6.204198 5.486986 42 H 11.963646 4.685915 3.630384 2.540571 6.708078 43 H 6.614387 5.154723 4.596219 5.166084 5.904497 44 H 11.431876 6.842610 4.767203 5.174685 7.102909 45 H 4.570295 6.834553 5.859157 6.894188 6.664330 46 H 4.584628 5.546045 4.577564 5.998566 3.685744 47 H 2.667699 8.937589 7.673756 8.976690 8.130993 48 H 2.667345 8.015179 6.766103 8.330142 5.952861 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061478 4.608896 2.381229 0.000000 40 H 4.977975 6.181910 5.966546 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206981 6.988948 4.556932 5.337564 4.233710 43 H 6.830314 5.665801 6.565455 8.234397 9.341074 44 H 7.102096 8.264601 3.738402 4.569286 6.585289 45 H 7.989400 6.769441 7.382054 9.192559 11.158767 46 H 5.410853 4.803426 4.449021 5.924448 9.460434 47 H 9.689969 8.521338 8.766932 10.624886 13.251714 48 H 7.718197 7.075916 6.508078 7.981018 11.877245 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392854 7.468756 0.000000 44 H 5.468504 4.156261 9.291873 0.000000 45 H 11.550448 9.158559 2.244479 10.208101 0.000000 46 H 8.378223 8.119795 4.776445 7.796082 4.282053 47 H 13.082084 11.137524 4.688972 11.499884 2.448325 48 H 10.402004 10.321817 6.323699 9.439485 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900687 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194823435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796660165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000681 -0.000003141 -0.000001957 2 9 0.000000435 -0.000003366 -0.000000692 3 9 0.000000109 0.000000004 -0.000000541 4 8 -0.000000237 0.000001390 0.000000647 5 7 -0.000000498 -0.000001799 0.000002962 6 7 0.000000293 0.000000139 -0.000001419 7 7 -0.000000830 -0.000000172 0.000004082 8 7 -0.000000828 -0.000001953 0.000005120 9 7 -0.000000396 0.000004852 0.000000381 10 6 -0.000000031 -0.000000287 0.000000081 11 6 0.000000455 -0.000000684 -0.000001876 12 6 -0.000000120 -0.000001828 0.000001330 13 6 0.000000098 -0.000000223 -0.000000101 14 6 0.000000578 0.000001068 -0.000003032 15 6 0.000000386 -0.000001116 -0.000001790 16 6 0.000000233 -0.000001684 -0.000000773 17 6 -0.000000148 0.000001393 0.000000146 18 6 0.000000422 -0.000000564 -0.000001265 19 6 0.000000141 -0.000001713 -0.000000788 20 6 -0.000000077 0.000001502 0.000000041 21 6 -0.000000632 -0.000002942 0.000003507 22 6 0.000000528 -0.000002578 -0.000001736 23 6 0.000000155 -0.000000084 -0.000000248 24 6 0.000000075 0.000000498 -0.000001039 25 6 -0.000001266 -0.000000657 0.000005106 26 6 0.000000270 -0.000000193 -0.000001057 27 6 -0.000000060 0.000002334 -0.000000492 28 6 0.000000147 0.000000928 -0.000000758 29 6 -0.000000185 0.000003479 -0.000000251 30 6 -0.000000109 0.000002733 -0.000000141 31 6 -0.000000276 0.000003875 0.000000050 32 1 0.000000643 -0.000001808 -0.000002384 33 1 -0.000000254 -0.000001633 0.000001646 34 1 0.000000046 -0.000003140 0.000000799 35 1 0.000000424 0.000002201 -0.000002607 36 1 0.000000602 0.000001324 -0.000003196 37 1 0.000000925 0.000000708 -0.000004429 38 1 -0.000000490 0.000001440 0.000001878 39 1 -0.000000287 0.000002596 0.000000471 40 1 0.000000442 -0.000002920 -0.000001014 41 1 -0.000000238 0.000002756 0.000000235 42 1 -0.000000407 -0.000004240 0.000003099 43 1 0.000000591 -0.000003430 -0.000001692 44 1 -0.000001383 0.000000425 0.000006239 45 1 0.000000393 -0.000001626 -0.000001315 46 1 -0.000000072 0.000002885 -0.000000556 47 1 0.000000097 0.000000356 -0.000000741 48 1 -0.000000347 0.000004892 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000034 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 4.87D-11 DEPred=-1.31D-11 R=-3.70D+00 Trust test=-3.70D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.22088400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. 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 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 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 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.508399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564556 2.599852 2 9 0 -3.557525 -0.954945 1.730063 3 9 0 -6.923277 -0.957164 -1.512507 4 8 0 -0.782777 0.322823 -1.210379 5 7 0 -2.190302 1.985954 0.815394 6 7 0 1.565139 -1.041409 0.233801 7 7 0 -1.982444 2.729208 -0.292494 8 7 0 -3.806074 3.454705 0.810805 9 7 0 8.666784 0.761382 -1.745558 10 6 0 -1.503946 -0.181646 -0.113380 11 6 0 -0.863046 -1.543070 0.272768 12 6 0 -1.380796 0.813996 1.059561 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774477 -2.470807 -0.935614 15 6 0 0.493388 -1.361063 0.887105 16 6 0 -3.929601 -0.772985 0.443074 17 6 0 -3.407204 -0.213527 -1.795959 18 6 0 2.658289 -0.932645 1.062058 19 6 0 -5.260554 -0.968892 0.133985 20 6 0 -4.733959 -0.399616 -2.159413 21 6 0 -3.286096 2.421706 1.449378 22 6 0 2.398956 -1.179848 2.382903 23 6 0 -5.637166 -0.774503 -1.182766 24 6 0 3.955668 -0.572923 0.480653 25 6 0 -2.976460 3.597021 -0.247344 26 6 0 5.120974 -0.529105 1.253703 27 6 0 4.036753 -0.264981 -0.881335 28 6 0 6.332998 -0.185600 0.687554 29 6 0 5.244083 0.079146 -1.459171 30 6 0 6.400913 0.121021 -0.675745 31 6 0 7.650896 0.474463 -1.265733 32 1 0 -1.516429 -1.984722 1.025798 33 1 0 -0.338442 1.115717 1.144987 34 1 0 -1.705062 0.377096 1.998840 35 1 0 -0.101385 -2.047780 -1.676928 36 1 0 -1.756115 -2.607139 -1.386210 37 1 0 -0.393857 -3.444495 -0.632653 38 1 0 -1.026620 1.258983 -1.300823 39 1 0 -2.679428 0.074208 -2.539690 40 1 0 -5.971774 -1.258437 0.891825 41 1 0 -5.066944 -0.258643 -3.176647 42 1 0 -3.653562 1.968101 2.354578 43 1 0 3.073663 -1.158546 3.221174 44 1 0 -3.098440 4.356332 -1.001416 45 1 0 5.086152 -0.769640 2.306646 46 1 0 3.136911 -0.298961 -1.476857 47 1 0 7.227904 -0.155415 1.291795 48 1 0 5.297840 0.316140 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433279 0.000000 3 F 8.723990 4.673602 0.000000 4 O 4.518757 4.240061 6.279760 0.000000 5 N 4.941257 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075629 4.858653 7 N 5.852346 4.488274 6.284076 2.841198 1.350203 8 N 7.008626 4.511300 5.880419 4.799395 2.183568 9 N 9.328522 12.824175 15.686227 9.474859 11.222048 10 C 3.786712 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954060 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290671 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624601 18 C 2.533484 6.251646 9.921462 4.310581 5.664618 19 C 6.520863 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785915 3.399152 5.780883 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029226 5.791431 23 C 7.462259 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625945 11.066696 5.110265 6.665797 25 C 6.972076 4.996817 6.157809 4.057100 2.083985 26 C 4.692452 8.701988 12.365239 6.453817 7.744184 27 C 4.963106 8.060305 10.999989 4.866380 6.835335 28 C 6.063484 9.975027 13.459733 7.382066 8.796512 29 C 6.277296 9.418538 12.211528 6.036913 8.004976 30 C 6.748448 10.301267 13.393905 7.206383 8.916863 31 C 8.171240 11.689599 14.646399 8.435218 10.171769 32 H 2.788484 2.392176 6.060766 3.295982 4.032945 33 H 3.236957 3.872009 7.397241 2.524651 2.072518 34 H 3.184658 2.297432 6.429587 3.339557 2.055341 35 H 4.386740 4.974613 6.910476 2.510323 5.181336 36 H 4.820729 3.960553 5.425673 3.092407 5.111954 37 H 3.909473 4.667877 7.042321 3.831150 5.900324 38 H 5.131479 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408297 42 H 5.648147 2.990558 5.848296 4.863874 2.123803 43 H 2.442527 6.799818 11.062871 6.058486 6.586728 44 H 7.925317 5.990109 6.566874 4.655659 3.121571 45 H 4.421454 8.664868 12.603471 6.928728 7.922367 46 H 4.892310 7.451854 10.081761 3.977636 6.233334 47 H 6.760438 10.823900 14.448628 8.405986 9.670316 48 H 7.097879 9.900854 12.327842 6.218340 8.362478 6 7 8 9 10 6 N 0.000000 7 N 5.203834 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589551 10.926564 13.013884 0.000000 10 C 3.206089 2.955353 4.401927 10.343938 0.000000 11 C 2.479771 4.452520 5.824831 10.010085 1.553492 12 C 3.578120 2.420345 3.594050 10.431938 1.543457 13 C 4.636084 3.281087 4.147204 11.760140 1.526418 14 C 2.980690 5.377076 6.881297 10.012017 2.539380 15 C 1.295235 4.924583 6.456223 8.845343 2.526131 16 C 5.505271 4.074045 4.245450 12.876852 2.557954 17 C 5.434106 3.598617 4.517770 12.113389 2.540567 18 C 1.375796 6.064683 7.816646 6.845031 4.389744 19 C 6.826808 4.960225 4.705509 14.159706 3.846174 20 C 6.768899 4.565716 4.953681 13.457307 3.829718 21 C 6.083196 2.197313 1.321075 12.483415 3.520755 22 C 2.309340 6.452529 7.902719 7.752305 4.739248 23 C 7.345141 5.140581 5.021297 14.397176 4.310287 24 C 2.448478 6.838347 8.750738 5.378755 5.505756 25 C 6.509428 1.320305 1.352107 12.076863 4.057656 26 C 3.734517 7.966547 9.785657 4.820134 6.773419 27 C 2.820505 6.748528 8.843604 4.820528 5.594286 28 C 4.865262 8.865843 10.773476 3.501909 7.877765 29 C 4.201955 7.785027 9.922324 3.501764 6.885859 30 C 5.056009 8.788071 10.840012 2.586259 7.930615 31 C 6.448482 9.941444 12.018986 1.159561 9.250380 32 H 3.318607 4.916930 5.905596 10.905014 2.132831 33 H 3.017793 2.715225 4.196071 9.464402 2.150590 34 H 3.977653 3.295389 3.911184 11.033738 2.194109 35 H 2.727814 5.317392 7.084552 9.207437 2.809682 36 H 4.013312 5.451976 6.765734 10.959603 2.750764 37 H 3.219197 6.383880 7.831076 10.051029 3.485416 38 H 3.789998 2.022842 4.123777 9.716351 1.926985 39 H 5.191647 3.547493 4.891105 11.394709 2.708173 40 H 7.568696 5.763565 5.187536 15.010758 4.704403 41 H 7.498560 5.172982 5.592721 13.845713 4.699414 42 H 6.386680 3.221632 2.148601 13.040637 3.915748 43 H 3.348696 7.281807 8.626862 7.722536 5.747007 44 H 7.239499 2.096557 2.144253 12.324687 4.891244 45 H 4.094884 8.304367 9.957625 5.620082 7.044973 46 H 2.438863 6.064678 8.217570 5.637022 4.838428 47 H 5.828486 9.780671 11.619509 3.483735 8.844230 48 H 4.828515 7.984418 10.186846 3.483564 7.229433 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392204 3.573060 4.871375 18 C 3.659973 4.400565 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850224 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793228 2.523263 3.432124 5.994423 5.376802 22 C 3.901955 4.473609 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544053 6.993835 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157062 26 C 6.148077 6.641884 8.275835 6.581767 4.716047 27 C 5.193602 5.855007 7.017615 5.293066 4.109040 28 C 7.334700 7.787182 9.377775 7.640225 5.960082 29 C 6.551963 7.125520 8.283534 6.557396 5.490748 30 C 7.512255 8.002906 9.385548 7.633566 6.287919 31 C 8.883954 9.332403 10.683361 8.931434 7.696349 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169195 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756100 3.736588 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323642 6.974719 42 H 4.944616 2.859107 3.758213 6.230441 5.516702 43 H 4.933420 5.329700 7.130503 5.814559 3.485213 44 H 6.436107 4.443655 4.779986 7.212140 7.011159 45 H 6.334651 6.773813 8.533732 6.910368 4.843383 46 H 4.539676 5.299224 6.185942 4.506531 3.701972 47 H 8.272090 8.666222 10.353246 8.623253 6.853544 48 H 7.011935 7.589925 8.540378 6.864736 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410689 4.182264 6.836476 4.138224 4.804116 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715180 1.466500 9.231236 9.083479 25 C 4.525717 4.135702 7.347299 5.119577 4.766332 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091658 7.500112 2.474411 9.379034 8.864366 28 C 10.282302 10.051873 3.768529 11.633161 11.429284 29 C 9.407504 8.662785 3.750553 10.676325 10.014033 30 C 10.429311 9.877549 4.258803 11.740246 11.245341 31 C 11.772174 11.092162 5.685481 13.067059 12.447783 32 H 2.762476 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630849 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202746 35 H 4.557932 3.782471 4.044919 5.573188 4.940644 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560223 4.568664 4.300817 5.513717 5.517133 38 H 3.949351 2.842645 4.895405 4.994828 4.151203 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353147 4.695439 7.065720 4.017385 5.210514 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648683 8.085242 5.858489 5.160903 45 H 9.206341 9.448689 2.733146 10.574237 10.794312 46 H 7.338013 6.552448 2.660211 8.576774 7.901051 47 H 11.206768 11.074436 4.640931 12.568367 12.452173 48 H 9.750046 8.750476 4.615133 10.960447 10.063473 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761456 8.800997 0.000000 24 C 7.896162 2.531850 9.738072 0.000000 25 C 2.087128 7.657138 5.202365 8.122365 0.000000 26 C 8.912037 3.017937 11.033321 1.399095 9.211215 27 C 8.140923 3.764918 9.692016 1.398718 8.031324 28 C 9.995268 4.397661 12.129704 2.417545 10.091989 29 C 9.311885 4.943819 10.918181 2.418290 9.023374 30 C 10.180739 5.202235 12.081986 2.792497 10.010056 31 C 11.435969 6.605465 13.346887 4.219194 11.123317 32 H 4.767363 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780926 6.088336 4.661783 3.880025 34 H 2.642350 4.406193 5.187508 5.937279 4.126708 35 H 6.316049 4.846363 5.701780 4.825975 6.494116 36 H 5.972494 5.788608 4.296801 6.344105 6.424785 37 H 6.863833 4.692761 5.909633 5.329516 7.510076 38 H 3.744431 5.590376 5.040450 5.599350 3.221509 39 H 4.668132 7.182935 3.363000 7.318862 4.213466 40 H 4.589900 8.502859 2.156405 9.959573 5.817654 41 H 5.635229 9.353976 2.137014 9.740746 5.274192 42 H 1.077115 6.822269 4.895851 8.238251 3.143541 43 H 7.510260 1.076282 9.768353 2.937915 8.440973 44 H 3.128000 8.504367 5.727433 8.732383 1.077059 45 H 9.000785 2.719395 11.276771 2.156605 9.518209 46 H 7.564385 4.027194 8.791875 2.139454 7.352802 47 H 10.826384 5.055563 13.115515 3.397027 10.980836 48 H 9.685486 5.882180 11.069340 3.398071 9.184561 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702848 5.015440 6.812545 6.246655 7.051481 34 H 6.926123 6.455703 8.163730 7.767704 8.539661 35 H 6.178026 4.575536 7.103504 5.757192 6.927189 36 H 7.653870 6.268806 8.694716 7.498281 8.630453 37 H 6.516993 5.459071 7.590383 6.699668 7.673569 38 H 6.893168 5.304355 7.759151 6.382695 7.540154 39 H 8.694831 6.926202 9.576347 7.996847 9.269794 40 H 11.122587 10.212819 12.353142 11.537407 12.547652 41 H 11.112822 9.388599 12.037278 10.458542 11.743526 42 H 9.189148 8.637056 10.351269 9.863109 10.662412 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824043 8.501878 10.603480 9.386242 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369725 3.318822 0.000000 34 H 9.909635 2.561362 1.772647 0.000000 35 H 8.162638 3.051402 4.245835 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970902 2.478217 4.894753 4.821676 1.768294 38 H 8.712978 4.021778 2.544818 3.482210 3.454301 39 H 10.416274 4.278372 4.487962 4.651815 3.448694 40 H 13.900905 4.516143 6.118426 4.701626 6.456239 41 H 12.881479 5.765939 6.551650 6.204199 5.486979 42 H 11.963628 4.685915 3.630384 2.540571 6.708077 43 H 6.614388 5.154724 4.596225 5.166092 5.904496 44 H 11.431842 6.842611 4.767202 5.174685 7.102908 45 H 4.570296 6.834549 5.859201 6.894224 6.664311 46 H 4.584629 5.546048 4.577495 5.998519 3.685778 47 H 2.667699 8.937587 7.673781 8.976712 8.130980 48 H 2.667345 8.015181 6.766047 8.330102 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061477 4.608893 2.381231 0.000000 40 H 4.977974 6.181912 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206981 6.988949 4.556932 5.337568 4.233710 43 H 6.830312 5.665796 6.565457 8.234397 9.341080 44 H 7.102101 8.264603 3.738403 4.569294 6.585290 45 H 7.989381 6.769404 7.382081 9.192566 11.158780 46 H 5.410879 4.803477 4.448952 5.924413 9.460413 47 H 9.689956 8.521314 8.766946 10.624887 13.251722 48 H 7.718218 7.075955 6.508019 7.980984 11.877224 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392855 7.468766 0.000000 44 H 5.468514 4.156261 9.291878 0.000000 45 H 11.550453 9.158609 2.244486 10.208154 0.000000 46 H 8.378195 8.119729 4.776441 7.795987 4.282053 47 H 13.082084 11.137555 4.688976 11.499916 2.448326 48 H 10.401975 10.321755 6.323697 9.439389 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197901492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799738247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1146. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000649 -0.000003371 -0.000002066 2 9 0.000000374 -0.000003323 -0.000000948 3 9 0.000000115 0.000000000 -0.000000515 4 8 -0.000000232 0.000001361 0.000000619 5 7 -0.000000602 -0.000001640 0.000003031 6 7 0.000000291 0.000000130 -0.000001384 7 7 -0.000000896 -0.000000275 0.000003742 8 7 -0.000001146 -0.000002519 0.000005011 9 7 -0.000000417 0.000004815 0.000000369 10 6 0.000000055 -0.000000285 -0.000000026 11 6 0.000000439 -0.000000583 -0.000001831 12 6 -0.000000203 -0.000001824 0.000001346 13 6 -0.000000003 -0.000000213 -0.000000147 14 6 0.000000626 0.000000982 -0.000003142 15 6 0.000000498 -0.000000964 -0.000001674 16 6 0.000000251 -0.000001778 -0.000000345 17 6 -0.000000106 0.000001406 0.000000156 18 6 0.000000261 -0.000000746 -0.000001430 19 6 0.000000370 -0.000001709 -0.000000605 20 6 -0.000000123 0.000001499 -0.000000000 21 6 -0.000000548 -0.000002797 0.000003806 22 6 0.000000517 -0.000002383 -0.000001570 23 6 0.000000031 -0.000000049 -0.000000519 24 6 0.000000286 0.000000504 -0.000000937 25 6 -0.000000839 -0.000000330 0.000005340 26 6 0.000000201 -0.000000190 -0.000001002 27 6 -0.000000003 0.000002338 -0.000000653 28 6 0.000000030 0.000000901 -0.000000608 29 6 -0.000000179 0.000003442 -0.000000224 30 6 -0.000000144 0.000002767 -0.000000399 31 6 -0.000000266 0.000003921 0.000000097 32 1 0.000000635 -0.000001819 -0.000002372 33 1 -0.000000244 -0.000001625 0.000001651 34 1 0.000000037 -0.000003179 0.000000774 35 1 0.000000406 0.000002196 -0.000002570 36 1 0.000000606 0.000001339 -0.000003177 37 1 0.000000905 0.000000734 -0.000004419 38 1 -0.000000528 0.000001428 0.000001921 39 1 -0.000000266 0.000002608 0.000000467 40 1 0.000000395 -0.000002933 -0.000001011 41 1 -0.000000236 0.000002761 0.000000243 42 1 -0.000000361 -0.000004165 0.000003043 43 1 0.000000594 -0.000003391 -0.000001685 44 1 -0.000001385 0.000000438 0.000006180 45 1 0.000000409 -0.000001583 -0.000001382 46 1 -0.000000078 0.000002857 -0.000000542 47 1 0.000000166 0.000000381 -0.000000702 48 1 -0.000000340 0.000004862 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006180 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000037 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= -3.73D-11 DEPred=-9.51D-12 R= 3.92D+00 Trust test= 3.92D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.03478059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-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 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00001 -0.00001 0.00744 D103 0.00232 0.00000 0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 0.00000 -0.00001 -0.00001 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.189557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599842 2 9 0 -3.557521 -0.954961 1.730059 3 9 0 -6.923280 -0.957161 -1.512505 4 8 0 -0.782782 0.322837 -1.210379 5 7 0 -2.190308 1.985951 0.815407 6 7 0 1.565142 -1.041407 0.233793 7 7 0 -1.982455 2.729213 -0.292477 8 7 0 -3.806089 3.454693 0.810827 9 7 0 8.666800 0.761352 -1.745554 10 6 0 -1.503947 -0.181640 -0.113382 11 6 0 -0.863044 -1.543066 0.272756 12 6 0 -1.380799 0.813994 1.059565 13 6 0 -2.968589 -0.394119 -0.487054 14 6 0 -0.774473 -2.470794 -0.935632 15 6 0 0.493390 -1.361060 0.887095 16 6 0 -3.929600 -0.772991 0.443072 17 6 0 -3.407209 -0.213512 -1.795957 18 6 0 2.658290 -0.932641 1.062051 19 6 0 -5.260553 -0.968899 0.133983 20 6 0 -4.733964 -0.399601 -2.159410 21 6 0 -3.286105 2.421694 1.449394 22 6 0 2.398954 -1.179842 2.382897 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955671 -0.572923 0.480649 25 6 0 -2.976473 3.597022 -0.247319 26 6 0 5.120965 -0.529049 1.253715 27 6 0 4.036772 -0.265043 -0.881351 28 6 0 6.332992 -0.185552 0.687568 29 6 0 5.244105 0.079077 -1.459186 30 6 0 6.400923 0.121006 -0.675744 31 6 0 7.650910 0.474441 -1.265731 32 1 0 -1.516425 -1.984725 1.025783 33 1 0 -0.338445 1.115718 1.144992 34 1 0 -1.705062 0.377087 1.998842 35 1 0 -0.101381 -2.047761 -1.676943 36 1 0 -1.756111 -2.607123 -1.386230 37 1 0 -0.393853 -3.444484 -0.632678 38 1 0 -1.026626 1.258997 -1.300816 39 1 0 -2.679435 0.074231 -2.539687 40 1 0 -5.971772 -1.258453 0.891822 41 1 0 -5.066951 -0.258621 -3.176643 42 1 0 -3.653568 1.968082 2.354592 43 1 0 3.073660 -1.158542 3.221169 44 1 0 -3.098458 4.356337 -1.001387 45 1 0 5.086131 -0.769531 2.306670 46 1 0 3.136941 -0.299064 -1.476886 47 1 0 7.227889 -0.155323 1.291821 48 1 0 5.297874 0.316022 -2.511867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723985 4.673602 0.000000 4 O 4.518754 4.240062 6.279761 0.000000 5 N 4.941248 3.369693 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075636 4.858660 7 N 5.852338 4.488277 6.284073 2.841198 1.350203 8 N 7.008616 4.511300 5.880408 4.799394 2.183568 9 N 9.328522 12.824183 15.686242 9.474878 11.222075 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809207 12 C 3.543433 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822563 14 C 3.954063 4.141137 6.358592 2.807121 4.993326 15 C 1.743285 4.157569 7.805652 2.977166 4.290671 16 C 5.210125 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251644 9.921463 4.310585 5.664621 19 C 6.520856 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785904 3.399153 5.780878 4.212627 1.338873 22 C 1.710329 5.996362 10.105829 5.029226 5.791424 23 C 7.462254 3.583579 1.340215 4.976945 4.847022 24 C 3.971426 7.625945 11.066701 5.110274 6.665806 25 C 6.972068 4.996819 6.157805 4.057100 2.083985 26 C 4.692451 8.701979 12.365237 6.453812 7.744163 27 C 4.963108 8.060319 11.000006 4.866412 6.835386 28 C 6.063483 9.975021 13.459734 7.382066 8.796500 29 C 6.277298 9.418553 12.211547 6.036943 8.005026 30 C 6.748448 10.301272 13.393916 7.206399 8.916884 31 C 8.171240 11.689605 14.646412 8.435235 10.171793 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236949 3.872010 7.397240 2.524652 2.072518 34 H 3.184648 2.297433 6.429585 3.339557 2.055341 35 H 4.386742 4.974613 6.910481 2.510323 5.181338 36 H 4.820732 3.960552 5.425675 3.092403 5.111953 37 H 3.909479 4.667873 7.042320 3.831150 5.900324 38 H 5.131474 4.526946 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938877 2.573587 2.603255 5.817675 4.983118 41 H 8.298856 5.180637 2.589067 4.749568 5.408294 42 H 5.648136 2.990560 5.848291 4.863873 2.123803 43 H 2.442527 6.799810 11.062867 6.058485 6.586721 44 H 7.925310 5.990111 6.566869 4.655658 3.121571 45 H 4.421453 8.664848 12.603462 6.928711 7.922318 46 H 4.892314 7.451880 10.081785 3.977689 6.233417 47 H 6.760437 10.823888 14.448625 8.405979 9.670288 48 H 7.097881 9.900877 12.327868 6.218384 8.362553 6 7 8 9 10 6 N 0.000000 7 N 5.203842 0.000000 8 N 7.028371 2.251498 0.000000 9 N 7.589553 10.926598 13.013921 0.000000 10 C 3.206094 2.955353 4.401924 10.343951 0.000000 11 C 2.479771 4.452520 5.824828 10.010088 1.553492 12 C 3.578126 2.420345 3.594049 10.431957 1.543457 13 C 4.636088 3.281086 4.147199 11.760154 1.526418 14 C 2.980688 5.377076 6.881294 10.012012 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505273 4.074045 4.245446 12.876863 2.557954 17 C 5.434112 3.598612 4.517760 12.113406 2.540567 18 C 1.375796 6.064688 7.816650 6.845032 4.389746 19 C 6.826810 4.960225 4.705502 14.159718 3.846174 20 C 6.768904 4.565712 4.953670 13.457324 3.829719 21 C 6.083202 2.197313 1.321075 12.483444 3.520754 22 C 2.309340 6.452524 7.902713 7.752306 4.739246 23 C 7.345144 5.140578 5.021287 14.397190 4.310287 24 C 2.448478 6.838360 8.750751 5.378755 5.505762 25 C 6.509437 1.320305 1.352107 12.076902 4.057655 26 C 3.734519 7.966527 9.785635 4.820135 6.773412 27 C 2.820505 6.748588 8.843663 4.820528 5.594310 28 C 4.865264 8.865833 10.773465 3.501910 7.877763 29 C 4.201956 7.785088 9.922387 3.501764 6.885882 30 C 5.056011 8.788098 10.840040 2.586259 7.930626 31 C 6.448483 9.941475 12.019019 1.159561 9.250392 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017800 2.715225 4.196072 9.464422 2.150590 34 H 3.977657 3.295389 3.911183 11.033753 2.194109 35 H 2.727812 5.317393 7.084551 9.207433 2.809683 36 H 4.013310 5.451973 6.765728 10.959599 2.750762 37 H 3.219194 6.383880 7.831072 10.051020 3.485416 38 H 3.790006 2.022842 4.123776 9.716376 1.926985 39 H 5.191654 3.547487 4.891095 11.394728 2.708172 40 H 7.568697 5.763566 5.187531 15.010768 4.704404 41 H 7.498566 5.172976 5.592708 13.845732 4.699414 42 H 6.386685 3.221632 2.148601 13.040662 3.915747 43 H 3.348696 7.281802 8.626855 7.722536 5.747004 44 H 7.239508 2.096557 2.144254 12.324731 4.891243 45 H 4.094887 8.304317 9.957570 5.620081 7.044956 46 H 2.438861 6.064775 8.217663 5.637022 4.838468 47 H 5.828488 9.780643 11.619477 3.483735 8.844221 48 H 4.828515 7.984508 10.186938 3.483564 7.229466 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848189 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793227 2.523263 3.432121 5.994422 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544060 6.993840 5.289805 3.574039 25 C 5.581896 3.464011 3.998343 6.491608 6.157063 26 C 6.148079 6.641867 8.275830 6.581779 4.716048 27 C 5.193603 5.855046 7.017636 5.293049 4.109041 28 C 7.334702 7.787172 9.377774 7.640234 5.960083 29 C 6.551965 7.125558 8.283556 6.557380 5.490749 30 C 7.512257 8.002921 9.385559 7.633563 6.287920 31 C 8.883957 9.332420 10.683374 8.931431 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625431 34 H 2.715760 1.085484 2.893257 4.193752 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217832 2.427935 2.676980 3.756100 3.736590 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859106 3.758211 6.230440 5.516701 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779983 7.212139 7.011160 45 H 6.334655 6.773774 8.533718 6.910391 4.843385 46 H 4.539677 5.299288 6.185975 4.506498 3.701972 47 H 8.272093 8.666200 10.353240 8.623268 6.853545 48 H 7.011936 7.589980 8.540409 6.864712 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410687 4.182259 6.836478 4.138221 4.804110 22 C 6.631670 7.218597 1.368574 7.985622 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525717 4.135697 7.347303 5.119575 4.766326 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091675 7.500135 2.474412 9.379050 8.864387 28 C 10.282299 10.051875 3.768529 11.633159 11.429287 29 C 9.407522 8.662809 3.750553 10.676342 10.014055 30 C 10.429319 9.877562 4.258804 11.740255 11.245355 31 C 11.772184 11.092178 5.685481 13.067069 12.447799 32 H 2.762474 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453465 3.630851 5.440120 5.704020 34 H 2.948163 4.200787 4.651001 4.234488 5.202744 35 H 4.557934 3.782477 4.044918 5.573191 4.940651 36 H 3.381485 2.936558 5.318356 4.156434 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842644 4.895409 4.994828 4.151203 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837431 3.391493 1.079592 42 H 3.353146 4.695435 7.065721 4.017383 5.210508 43 H 7.544012 8.250230 2.210283 8.889645 9.512392 44 H 5.393262 4.648676 8.085247 5.858486 5.160896 45 H 9.206325 9.448679 2.733147 10.574223 10.794303 46 H 7.338041 6.552482 2.660212 8.576799 7.901081 47 H 11.206759 11.074433 4.640932 12.568360 12.452172 48 H 9.750072 8.750509 4.615134 10.960471 10.063504 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761451 8.800994 0.000000 24 C 7.896172 2.531850 9.738077 0.000000 25 C 2.087129 7.657133 5.202361 8.122378 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211193 27 C 8.140974 3.764920 9.692034 1.398718 8.031386 28 C 9.995256 4.397660 12.129705 2.417545 10.091978 29 C 9.311937 4.943820 10.918201 2.418290 9.023440 30 C 10.180761 5.202235 12.081997 2.792497 10.010085 31 C 11.435995 6.605465 13.346900 4.219194 11.123352 32 H 4.767362 4.221349 4.829374 5.677517 5.908336 33 H 3.238353 3.780920 6.088336 4.661792 3.880025 34 H 2.642349 4.406186 5.187507 5.937283 4.126707 35 H 6.316050 4.846365 5.701785 4.825974 6.494117 36 H 5.972491 5.788610 4.296803 6.344104 6.424782 37 H 6.863832 4.692767 5.909633 5.329514 7.510075 38 H 3.744431 5.590373 5.040450 5.599361 3.221509 39 H 4.668126 7.182935 3.363000 7.318871 4.213459 40 H 4.589899 8.502854 2.156405 9.959575 5.817653 41 H 5.635222 9.353976 2.137014 9.740754 5.274184 42 H 1.077115 6.822261 4.895847 8.238258 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504363 5.727428 8.732398 1.077059 45 H 9.000732 2.719391 11.276761 2.156605 9.518154 46 H 7.564467 4.027197 8.791901 2.139454 7.352901 47 H 10.826353 5.055561 13.115511 3.397027 10.980804 48 H 9.685564 5.882182 11.069368 3.398071 9.184659 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702828 5.015486 6.812534 6.246698 7.051498 34 H 6.926106 6.455735 8.163720 7.767734 8.539672 35 H 6.178037 4.575518 7.103512 5.757176 6.927186 36 H 7.653880 6.268791 8.694724 7.498267 8.630451 37 H 6.517013 5.459041 7.590397 6.699640 7.673562 38 H 6.893158 5.304400 7.759148 6.382740 7.540175 39 H 8.694831 6.926227 9.576351 7.996874 9.269810 40 H 11.122581 10.212833 12.353139 11.537422 12.547659 41 H 11.112824 9.388620 12.037283 10.458565 11.743541 42 H 9.189125 8.637101 10.351255 9.863155 10.662430 43 H 2.908367 4.307737 4.241355 5.305493 5.281464 44 H 9.824021 8.501945 10.603470 9.386314 10.405879 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369744 3.318824 0.000000 34 H 9.909648 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899626 2.502526 4.719788 4.512962 1.770743 37 H 8.970894 2.478216 4.894754 4.821676 1.768294 38 H 8.713002 4.021778 2.544818 3.482210 3.454302 39 H 10.416293 4.278372 4.487960 4.651813 3.448701 40 H 13.900914 4.516141 6.118426 4.701626 6.456241 41 H 12.881497 5.765940 6.551649 6.204197 5.486986 42 H 11.963650 4.685914 3.630385 2.540571 6.708077 43 H 6.614387 5.154723 4.596219 5.166084 5.904497 44 H 11.431881 6.842610 4.767203 5.174685 7.102909 45 H 4.570295 6.834553 5.859155 6.894186 6.664332 46 H 4.584628 5.546045 4.577572 5.998571 3.685741 47 H 2.667699 8.937590 7.673755 8.976689 8.130994 48 H 2.667345 8.015178 6.766109 8.330147 5.952859 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935267 4.792655 0.000000 39 H 3.061478 4.608896 2.381228 0.000000 40 H 4.977975 6.181909 5.966546 4.938703 0.000000 41 H 4.436520 6.201559 4.705966 2.493339 4.286114 42 H 6.206979 6.988947 4.556932 5.337563 4.233709 43 H 6.830314 5.665802 6.565454 8.234397 9.341074 44 H 7.102096 8.264601 3.738403 4.569286 6.585289 45 H 7.989401 6.769443 7.382052 9.192558 11.158766 46 H 5.410850 4.803421 4.449028 5.924451 9.460436 47 H 9.689970 8.521339 8.766932 10.624886 13.251714 48 H 7.718195 7.075911 6.508084 7.981021 11.877247 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468504 4.156261 9.291873 0.000000 45 H 11.550447 9.158557 2.244478 10.208098 0.000000 46 H 8.378225 8.119802 4.776445 7.796092 4.282053 47 H 13.082084 11.137523 4.688971 11.499883 2.448325 48 H 10.402007 10.321824 6.323700 9.439496 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900688 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4194268539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3796105266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3314 1626. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000645 -0.000003106 -0.000001969 2 9 0.000000430 -0.000003361 -0.000000707 3 9 0.000000107 0.000000003 -0.000000540 4 8 -0.000000216 0.000001405 0.000000650 5 7 -0.000000465 -0.000001828 0.000002899 6 7 0.000000280 0.000000150 -0.000001390 7 7 -0.000000740 -0.000000025 0.000004205 8 7 -0.000000676 -0.000001758 0.000005217 9 7 -0.000000396 0.000004850 0.000000379 10 6 -0.000000034 -0.000000294 0.000000074 11 6 0.000000460 -0.000000667 -0.000001863 12 6 -0.000000127 -0.000001822 0.000001338 13 6 0.000000082 -0.000000226 -0.000000105 14 6 0.000000584 0.000001054 -0.000003041 15 6 0.000000416 -0.000001150 -0.000001798 16 6 0.000000230 -0.000001697 -0.000000736 17 6 -0.000000155 0.000001394 0.000000137 18 6 0.000000406 -0.000000538 -0.000001289 19 6 0.000000152 -0.000001712 -0.000000777 20 6 -0.000000084 0.000001501 0.000000041 21 6 -0.000000704 -0.000003023 0.000003461 22 6 0.000000545 -0.000002615 -0.000001741 23 6 0.000000157 -0.000000078 -0.000000275 24 6 0.000000078 0.000000502 -0.000001033 25 6 -0.000001446 -0.000000871 0.000004946 26 6 0.000000266 -0.000000198 -0.000001054 27 6 -0.000000055 0.000002339 -0.000000509 28 6 0.000000144 0.000000928 -0.000000752 29 6 -0.000000183 0.000003473 -0.000000240 30 6 -0.000000112 0.000002734 -0.000000164 31 6 -0.000000280 0.000003880 0.000000058 32 1 0.000000639 -0.000001803 -0.000002384 33 1 -0.000000255 -0.000001636 0.000001646 34 1 0.000000044 -0.000003153 0.000000801 35 1 0.000000424 0.000002202 -0.000002605 36 1 0.000000602 0.000001325 -0.000003195 37 1 0.000000923 0.000000713 -0.000004429 38 1 -0.000000488 0.000001427 0.000001882 39 1 -0.000000287 0.000002594 0.000000472 40 1 0.000000438 -0.000002920 -0.000001012 41 1 -0.000000238 0.000002755 0.000000238 42 1 -0.000000421 -0.000004249 0.000003122 43 1 0.000000603 -0.000003429 -0.000001683 44 1 -0.000001373 0.000000422 0.000006256 45 1 0.000000392 -0.000001626 -0.000001315 46 1 -0.000000067 0.000002885 -0.000000551 47 1 0.000000102 0.000000357 -0.000000737 48 1 -0.000000347 0.000004893 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000042 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= 2.91D-11 DEPred=-1.19D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.45135920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 0.00000 0.00000 0.00000 0.00000 1.86452 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91280 -0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 0.00000 0.00000 0.00000 0.00000 2.26842 A6 1.95338 0.00000 0.00000 0.00000 0.00000 1.95338 A7 1.79041 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79167 -0.00000 0.00000 -0.00000 -0.00000 1.79167 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 0.00000 0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91210 -0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93895 -0.00000 0.00000 0.00000 0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A20 1.88402 -0.00000 0.00000 0.00000 0.00000 1.88402 A21 1.92841 -0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 -0.00000 -0.00000 1.89110 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90680 -0.00000 0.00000 0.00000 0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03380 A30 1.91705 0.00000 0.00000 -0.00000 -0.00000 1.91705 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92169 0.00000 0.00000 0.00000 0.00000 1.92169 A33 1.90160 -0.00000 0.00000 -0.00000 -0.00000 1.90160 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 -0.00000 0.00000 -0.00000 -0.00000 1.89493 A36 1.98685 -0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 0.00000 0.00000 0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15972 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 A44 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20753 -0.00000 0.00000 0.00000 0.00000 2.20754 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12572 0.00000 0.00000 0.00000 0.00000 2.12572 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12232 -0.00000 0.00000 0.00000 0.00000 2.12232 A53 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 -0.00000 0.00000 0.00000 0.00000 2.21585 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10747 -0.00000 0.00000 0.00000 0.00000 2.10747 A59 2.25149 -0.00000 0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08316 -0.00000 0.00000 -0.00000 -0.00000 2.08316 A62 2.13277 0.00000 0.00000 0.00000 0.00000 2.13277 A63 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A64 2.08442 0.00000 0.00000 -0.00000 -0.00000 2.08442 A65 2.07470 -0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09968 -0.00000 0.00000 -0.00000 -0.00000 2.09968 A71 2.07493 0.00000 0.00000 0.00000 0.00000 2.07494 A72 2.10900 -0.00000 0.00000 -0.00000 -0.00000 2.10900 A73 2.07360 0.00000 0.00000 -0.00000 -0.00000 2.07360 A74 2.10058 -0.00000 0.00000 0.00000 0.00000 2.10058 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09044 A76 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 A77 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A78 2.08993 0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10075 -0.00000 0.00000 0.00000 0.00000 2.10075 A80 2.09251 -0.00000 0.00000 -0.00000 -0.00000 2.09251 A81 2.09374 0.00000 0.00000 0.00000 0.00000 2.09374 A82 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A83 2.09527 -0.00000 0.00000 -0.00000 -0.00000 2.09527 A84 3.14181 -0.00000 0.00000 -0.00000 -0.00000 3.14181 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13050 -0.00000 0.00000 -0.00000 -0.00000 -3.13050 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13790 0.00000 0.00000 -0.00000 -0.00000 3.13790 D5 -2.88941 -0.00000 0.00000 0.00000 0.00000 -2.88941 D6 -0.81245 0.00000 0.00000 -0.00000 -0.00000 -0.81245 D7 1.31000 0.00000 0.00000 0.00000 0.00000 1.31000 D8 3.02674 -0.00000 0.00000 0.00000 0.00000 3.02674 D9 0.01448 -0.00000 0.00000 -0.00000 -0.00000 0.01448 D10 -1.01147 0.00000 0.00000 -0.00000 -0.00000 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-0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.240250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746636 -1.564557 2.599851 2 9 0 -3.557525 -0.954946 1.730063 3 9 0 -6.923278 -0.957163 -1.512507 4 8 0 -0.782777 0.322823 -1.210379 5 7 0 -2.190301 1.985953 0.815395 6 7 0 1.565139 -1.041409 0.233801 7 7 0 -1.982443 2.729208 -0.292493 8 7 0 -3.806072 3.454706 0.810808 9 7 0 8.666785 0.761382 -1.745557 10 6 0 -1.503946 -0.181646 -0.113380 11 6 0 -0.863046 -1.543070 0.272767 12 6 0 -1.380796 0.813995 1.059561 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774477 -2.470807 -0.935616 15 6 0 0.493388 -1.361064 0.887104 16 6 0 -3.929601 -0.772985 0.443074 17 6 0 -3.407205 -0.213526 -1.795959 18 6 0 2.658289 -0.932645 1.062057 19 6 0 -5.260554 -0.968892 0.133985 20 6 0 -4.733959 -0.399615 -2.159412 21 6 0 -3.286095 2.421706 1.449380 22 6 0 2.398955 -1.179849 2.382902 23 6 0 -5.637166 -0.774502 -1.182765 24 6 0 3.955667 -0.572923 0.480652 25 6 0 -2.976459 3.597021 -0.247342 26 6 0 5.120972 -0.529099 1.253704 27 6 0 4.036754 -0.264986 -0.881336 28 6 0 6.332996 -0.185595 0.687555 29 6 0 5.244084 0.079141 -1.459173 30 6 0 6.400913 0.121021 -0.675745 31 6 0 7.650897 0.474463 -1.265733 32 1 0 -1.516429 -1.984723 1.025797 33 1 0 -0.338441 1.115716 1.144987 34 1 0 -1.705061 0.377094 1.998840 35 1 0 -0.101386 -2.047779 -1.676929 36 1 0 -1.756115 -2.607138 -1.386211 37 1 0 -0.393858 -3.444495 -0.632655 38 1 0 -1.026620 1.258984 -1.300823 39 1 0 -2.679428 0.074209 -2.539690 40 1 0 -5.971775 -1.258437 0.891825 41 1 0 -5.066945 -0.258642 -3.176647 42 1 0 -3.653561 1.968101 2.354580 43 1 0 3.073663 -1.158547 3.221173 44 1 0 -3.098439 4.356333 -1.001414 45 1 0 5.086149 -0.769630 2.306648 46 1 0 3.136914 -0.298970 -1.476860 47 1 0 7.227902 -0.155406 1.291797 48 1 0 5.297842 0.316131 -2.511844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518756 4.240061 6.279761 0.000000 5 N 4.941255 3.369690 6.040043 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075629 4.858653 7 N 5.852345 4.488275 6.284076 2.841197 1.350203 8 N 7.008625 4.511302 5.880421 4.799396 2.183568 9 N 9.328522 12.824175 15.686228 9.474860 11.222048 10 C 3.786711 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543440 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822564 14 C 3.954061 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977164 4.290670 16 C 5.210131 1.351995 3.580547 3.719840 3.282610 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251645 9.921462 4.310580 5.664617 19 C 6.520862 2.334089 2.340026 4.850395 4.315308 20 C 7.351503 4.101269 2.349992 4.127277 4.583733 21 C 5.785913 3.399153 5.780884 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029226 5.791430 23 C 7.462258 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625944 11.066697 5.110265 6.665796 25 C 6.972075 4.996817 6.157809 4.057099 2.083985 26 C 4.692452 8.701987 12.365239 6.453816 7.744180 27 C 4.963106 8.060306 10.999990 4.866382 6.835338 28 C 6.063484 9.975026 13.459732 7.382065 8.796509 29 C 6.277296 9.418539 12.211530 6.036914 8.004978 30 C 6.748448 10.301267 13.393906 7.206384 8.916862 31 C 8.171240 11.689599 14.646399 8.435219 10.171769 32 H 2.788484 2.392176 6.060766 3.295982 4.032945 33 H 3.236956 3.872009 7.397241 2.524651 2.072518 34 H 3.184657 2.297432 6.429587 3.339557 2.055341 35 H 4.386741 4.974613 6.910477 2.510323 5.181336 36 H 4.820729 3.960553 5.425674 3.092407 5.111954 37 H 3.909474 4.667877 7.042321 3.831150 5.900324 38 H 5.131478 4.526945 6.302911 0.971615 2.522105 39 H 6.390489 4.478951 4.486545 2.329412 3.892378 40 H 6.938883 2.573587 2.603256 5.817675 4.983117 41 H 8.298859 5.180636 2.589067 4.749569 5.408297 42 H 5.648146 2.990560 5.848297 4.863874 2.123803 43 H 2.442527 6.799817 11.062871 6.058485 6.586727 44 H 7.925316 5.990109 6.566874 4.655658 3.121571 45 H 4.421454 8.664866 12.603470 6.928725 7.922361 46 H 4.892311 7.451857 10.081763 3.977639 6.233340 47 H 6.760438 10.823898 14.448627 8.405984 9.670312 48 H 7.097879 9.900856 12.327844 6.218343 8.362483 6 7 8 9 10 6 N 0.000000 7 N 5.203833 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589552 10.926564 13.013883 0.000000 10 C 3.206089 2.955353 4.401928 10.343939 0.000000 11 C 2.479771 4.452520 5.824831 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431939 1.543457 13 C 4.636084 3.281088 4.147206 11.760141 1.526418 14 C 2.980690 5.377076 6.881298 10.012017 2.539380 15 C 1.295235 4.924582 6.456223 8.845343 2.526131 16 C 5.505271 4.074045 4.245452 12.876853 2.557954 17 C 5.434106 3.598617 4.517771 12.113390 2.540567 18 C 1.375796 6.064682 7.816645 6.845031 4.389744 19 C 6.826808 4.960226 4.705511 14.159707 3.846174 20 C 6.768899 4.565716 4.953683 13.457308 3.829718 21 C 6.083196 2.197313 1.321075 12.483415 3.520755 22 C 2.309340 6.452528 7.902717 7.752305 4.739248 23 C 7.345141 5.140581 5.021299 14.397177 4.310287 24 C 2.448478 6.838346 8.750737 5.378755 5.505756 25 C 6.509427 1.320305 1.352107 12.076864 4.057655 26 C 3.734517 7.966543 9.785652 4.820134 6.773417 27 C 2.820505 6.748531 8.843607 4.820528 5.594288 28 C 4.865263 8.865839 10.773472 3.501909 7.877765 29 C 4.201955 7.785030 9.922327 3.501764 6.885860 30 C 5.056010 8.788071 10.840011 2.586259 7.930615 31 C 6.448482 9.941444 12.018985 1.159561 9.250380 32 H 3.318607 4.916930 5.905597 10.905014 2.132831 33 H 3.017792 2.715225 4.196071 9.464402 2.150590 34 H 3.977653 3.295389 3.911184 11.033739 2.194109 35 H 2.727815 5.317391 7.084552 9.207438 2.809682 36 H 4.013312 5.451976 6.765735 10.959603 2.750764 37 H 3.219197 6.383880 7.831077 10.051029 3.485416 38 H 3.789998 2.022842 4.123777 9.716352 1.926985 39 H 5.191647 3.547493 4.891107 11.394710 2.708173 40 H 7.568696 5.763566 5.187538 15.010759 4.704404 41 H 7.498560 5.172982 5.592723 13.845714 4.699414 42 H 6.386680 3.221632 2.148601 13.040637 3.915748 43 H 3.348696 7.281806 8.626860 7.722536 5.747006 44 H 7.239498 2.096557 2.144253 12.324688 4.891244 45 H 4.094884 8.304360 9.957618 5.620082 7.044971 46 H 2.438863 6.064685 8.217576 5.637022 4.838431 47 H 5.828486 9.780666 11.619502 3.483735 8.844228 48 H 4.828515 7.984424 10.186851 3.483564 7.229435 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437005 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793228 2.523263 3.432125 5.994423 5.376801 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544053 6.993835 5.289806 3.574038 25 C 5.581897 3.464011 3.998345 6.491609 6.157062 26 C 6.148077 6.641881 8.275834 6.581769 4.716047 27 C 5.193602 5.855009 7.017617 5.293065 4.109040 28 C 7.334700 7.787180 9.377774 7.640227 5.960082 29 C 6.551963 7.125522 8.283536 6.557395 5.490748 30 C 7.512256 8.002906 9.385548 7.633566 6.287919 31 C 8.883955 9.332403 10.683362 8.931435 7.696350 32 H 1.090422 2.802206 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625430 34 H 2.715760 1.085484 2.893258 4.193752 3.015017 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756100 3.736588 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944617 2.859107 3.758214 6.230442 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436107 4.443655 4.779985 7.212140 7.011158 45 H 6.334652 6.773808 8.533730 6.910371 4.843383 46 H 4.539676 5.299229 6.185945 4.506529 3.701972 47 H 8.272090 8.666219 10.353245 8.623255 6.853544 48 H 7.011935 7.589929 8.540380 6.864735 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743560 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410690 4.182265 6.836475 4.138225 4.804117 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715181 1.466500 9.231236 9.083479 25 C 4.525717 4.135701 7.347298 5.119576 4.766332 26 C 9.090076 9.062551 2.502876 10.450995 10.430043 27 C 8.091659 7.500114 2.474411 9.379035 8.864368 28 C 10.282301 10.051873 3.768529 11.633160 11.429284 29 C 9.407506 8.662787 3.750553 10.676326 10.014034 30 C 10.429311 9.877549 4.258803 11.740247 11.245342 31 C 11.772174 11.092163 5.685481 13.067060 12.447784 32 H 2.762476 3.830728 4.305398 3.980668 4.796939 33 H 4.117803 4.453466 3.630847 5.440120 5.704021 34 H 2.948164 4.200788 4.651001 4.234489 5.202746 35 H 4.557933 3.782472 4.044920 5.573188 4.940645 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560223 4.568664 4.300818 5.513718 5.517134 38 H 3.949351 2.842645 4.895404 4.994828 4.151204 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353149 4.695440 7.065719 4.017387 5.210515 43 H 7.544017 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648682 8.085241 5.858488 5.160903 45 H 9.206339 9.448688 2.733146 10.574235 10.794310 46 H 7.338015 6.552451 2.660211 8.576776 7.901053 47 H 11.206766 11.074435 4.640931 12.568366 12.452173 48 H 9.750048 8.750479 4.615133 10.960449 10.063476 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761457 8.800997 0.000000 24 C 7.896161 2.531850 9.738072 0.000000 25 C 2.087128 7.657137 5.202364 8.122364 0.000000 26 C 8.912033 3.017936 11.033320 1.399095 9.211211 27 C 8.140926 3.764918 9.692018 1.398718 8.031327 28 C 9.995265 4.397661 12.129703 2.417545 10.091986 29 C 9.311887 4.943819 10.918183 2.418290 9.023378 30 C 10.180739 5.202235 12.081986 2.792497 10.010056 31 C 11.435969 6.605465 13.346888 4.219194 11.123317 32 H 4.767364 4.221349 4.829375 5.677517 5.908336 33 H 3.238353 3.780925 6.088336 4.661782 3.880025 34 H 2.642350 4.406192 5.187508 5.937279 4.126708 35 H 6.316050 4.846364 5.701780 4.825976 6.494116 36 H 5.972494 5.788608 4.296801 6.344106 6.424784 37 H 6.863834 4.692761 5.909633 5.329516 7.510076 38 H 3.744431 5.590375 5.040451 5.599350 3.221508 39 H 4.668133 7.182935 3.363000 7.318862 4.213465 40 H 4.589901 8.502859 2.156405 9.959573 5.817654 41 H 5.635229 9.353976 2.137014 9.740746 5.274191 42 H 1.077115 6.822268 4.895853 8.238250 3.143541 43 H 7.510259 1.076282 9.768352 2.937915 8.440972 44 H 3.128000 8.504366 5.727433 8.732382 1.077059 45 H 9.000778 2.719394 11.276769 2.156605 9.518202 46 H 7.564390 4.027194 8.791877 2.139454 7.352808 47 H 10.826379 5.055563 13.115514 3.397027 10.980831 48 H 9.685491 5.882180 11.069343 3.398071 9.184567 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492605 8.367419 33 H 5.702845 5.015442 6.812543 6.246657 7.051481 34 H 6.926121 6.455705 8.163728 7.767705 8.539661 35 H 6.178028 4.575535 7.103506 5.757192 6.927190 36 H 7.653871 6.268805 8.694718 7.498281 8.630454 37 H 6.516996 5.459069 7.590385 6.699666 7.673569 38 H 6.893166 5.304357 7.759149 6.382697 7.540154 39 H 8.694830 6.926204 9.576346 7.996849 9.269794 40 H 11.122586 10.212820 12.353142 11.537408 12.547652 41 H 11.112822 9.388601 12.037278 10.458543 11.743527 42 H 9.189144 8.637058 10.351265 9.863111 10.662411 43 H 2.908370 4.307735 4.241358 5.305491 5.281464 44 H 9.824038 8.501882 10.603476 9.386246 10.405846 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369725 3.318822 0.000000 34 H 9.909635 2.561362 1.772647 0.000000 35 H 8.162639 3.051402 4.245835 4.686477 0.000000 36 H 9.899629 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478217 4.894753 4.821676 1.768294 38 H 8.712979 4.021778 2.544818 3.482210 3.454301 39 H 10.416275 4.278372 4.487962 4.651815 3.448694 40 H 13.900906 4.516143 6.118426 4.701626 6.456239 41 H 12.881480 5.765939 6.551650 6.204199 5.486979 42 H 11.963627 4.685916 3.630384 2.540571 6.708078 43 H 6.614387 5.154724 4.596224 5.166091 5.904496 44 H 11.431842 6.842611 4.767203 5.174685 7.102908 45 H 4.570296 6.834549 5.859195 6.894220 6.664314 46 H 4.584629 5.546048 4.577501 5.998523 3.685776 47 H 2.667699 8.937588 7.673777 8.976709 8.130982 48 H 2.667345 8.015181 6.766051 8.330105 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061477 4.608893 2.381231 0.000000 40 H 4.977974 6.181913 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705968 2.493339 4.286114 42 H 6.206982 6.988950 4.556933 5.337569 4.233712 43 H 6.830312 5.665796 6.565456 8.234397 9.341080 44 H 7.102100 8.264602 3.738403 4.569294 6.585290 45 H 7.989383 6.769408 7.382077 9.192565 11.158778 46 H 5.410877 4.803473 4.448957 5.924416 9.460415 47 H 9.689958 8.521317 8.766944 10.624886 13.251721 48 H 7.718217 7.075953 6.508023 7.980987 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392855 7.468765 0.000000 44 H 5.468513 4.156261 9.291877 0.000000 45 H 11.550453 9.158602 2.244485 10.208146 0.000000 46 H 8.378198 8.119734 4.776441 7.795994 4.282053 47 H 13.082083 11.137550 4.688975 11.499910 2.448326 48 H 10.401977 10.321759 6.323697 9.439395 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197807144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799643906 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1613 989. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000688 -0.000003436 -0.000002068 2 9 0.000000377 -0.000003328 -0.000000936 3 9 0.000000122 0.000000001 -0.000000513 4 8 -0.000000254 0.000001348 0.000000611 5 7 -0.000000599 -0.000001617 0.000003090 6 7 0.000000319 0.000000105 -0.000001414 7 7 -0.000001051 -0.000000476 0.000003587 8 7 -0.000001369 -0.000002771 0.000004824 9 7 -0.000000413 0.000004819 0.000000367 10 6 0.000000064 -0.000000280 -0.000000024 11 6 0.000000429 -0.000000585 -0.000001840 12 6 -0.000000210 -0.000001817 0.000001337 13 6 0.000000012 -0.000000207 -0.000000148 14 6 0.000000624 0.000000987 -0.000003136 15 6 0.000000458 -0.000000909 -0.000001649 16 6 0.000000241 -0.000001768 -0.000000370 17 6 -0.000000095 0.000001404 0.000000169 18 6 0.000000275 -0.000000780 -0.000001405 19 6 0.000000372 -0.000001708 -0.000000610 20 6 -0.000000125 0.000001498 0.000000001 21 6 -0.000000431 -0.000002688 0.000003886 22 6 0.000000499 -0.000002326 -0.000001564 23 6 0.000000027 -0.000000053 -0.000000505 24 6 0.000000282 0.000000496 -0.000000941 25 6 -0.000000586 -0.000000021 0.000005579 26 6 0.000000210 -0.000000183 -0.000001009 27 6 -0.000000006 0.000002334 -0.000000643 28 6 0.000000033 0.000000902 -0.000000621 29 6 -0.000000175 0.000003449 -0.000000225 30 6 -0.000000136 0.000002767 -0.000000380 31 6 -0.000000281 0.000003911 0.000000103 32 1 0.000000639 -0.000001827 -0.000002371 33 1 -0.000000243 -0.000001623 0.000001651 34 1 0.000000040 -0.000003169 0.000000772 35 1 0.000000407 0.000002197 -0.000002572 36 1 0.000000606 0.000001339 -0.000003177 37 1 0.000000906 0.000000730 -0.000004419 38 1 -0.000000533 0.000001438 0.000001919 39 1 -0.000000264 0.000002611 0.000000466 40 1 0.000000396 -0.000002932 -0.000001015 41 1 -0.000000235 0.000002761 0.000000239 42 1 -0.000000351 -0.000004157 0.000003031 43 1 0.000000583 -0.000003386 -0.000001694 44 1 -0.000001397 0.000000435 0.000006162 45 1 0.000000410 -0.000001583 -0.000001381 46 1 -0.000000083 0.000002858 -0.000000546 47 1 0.000000159 0.000000380 -0.000000706 48 1 -0.000000341 0.000004862 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000053 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= -4.59D-11 DEPred=-1.24D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.88694500D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 -0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 -0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 -0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -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 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.771206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564554 2.599841 2 9 0 -3.557521 -0.954962 1.730059 3 9 0 -6.923280 -0.957161 -1.512505 4 8 0 -0.782782 0.322838 -1.210379 5 7 0 -2.190309 1.985952 0.815408 6 7 0 1.565142 -1.041407 0.233792 7 7 0 -1.982456 2.729213 -0.292476 8 7 0 -3.806092 3.454691 0.810827 9 7 0 8.666801 0.761350 -1.745554 10 6 0 -1.503947 -0.181640 -0.113382 11 6 0 -0.863044 -1.543065 0.272756 12 6 0 -1.380800 0.813995 1.059566 13 6 0 -2.968589 -0.394119 -0.487054 14 6 0 -0.774473 -2.470793 -0.935633 15 6 0 0.493390 -1.361059 0.887094 16 6 0 -3.929600 -0.772991 0.443072 17 6 0 -3.407209 -0.213512 -1.795957 18 6 0 2.658291 -0.932641 1.062051 19 6 0 -5.260553 -0.968899 0.133983 20 6 0 -4.733964 -0.399601 -2.159410 21 6 0 -3.286106 2.421693 1.449395 22 6 0 2.398954 -1.179841 2.382896 23 6 0 -5.637168 -0.774499 -1.182765 24 6 0 3.955672 -0.572924 0.480649 25 6 0 -2.976474 3.597023 -0.247318 26 6 0 5.120965 -0.529046 1.253715 27 6 0 4.036774 -0.265046 -0.881352 28 6 0 6.332992 -0.185550 0.687568 29 6 0 5.244106 0.079073 -1.459187 30 6 0 6.400924 0.121005 -0.675744 31 6 0 7.650911 0.474439 -1.265730 32 1 0 -1.516425 -1.984725 1.025783 33 1 0 -0.338446 1.115719 1.144992 34 1 0 -1.705062 0.377087 1.998842 35 1 0 -0.101380 -2.047760 -1.676943 36 1 0 -1.756110 -2.607121 -1.386231 37 1 0 -0.393853 -3.444483 -0.632679 38 1 0 -1.026627 1.258998 -1.300816 39 1 0 -2.679435 0.074232 -2.539687 40 1 0 -5.971771 -1.258453 0.891823 41 1 0 -5.066952 -0.258620 -3.176643 42 1 0 -3.653569 1.968080 2.354592 43 1 0 3.073659 -1.158542 3.221169 44 1 0 -3.098459 4.356338 -1.001385 45 1 0 5.086131 -0.769526 2.306671 46 1 0 3.136942 -0.299070 -1.476887 47 1 0 7.227888 -0.155319 1.291822 48 1 0 5.297876 0.316016 -2.511868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433270 0.000000 3 F 8.723984 4.673602 0.000000 4 O 4.518754 4.240062 6.279760 0.000000 5 N 4.941248 3.369692 6.040041 2.975044 0.000000 6 N 2.557699 5.337412 8.666600 3.075637 4.858661 7 N 5.852339 4.488276 6.284072 2.841198 1.350203 8 N 7.008617 4.511299 5.880406 4.799393 2.183568 9 N 9.328522 12.824183 15.686243 9.474879 11.222078 10 C 3.786707 2.865915 5.650499 1.406406 2.456053 11 C 2.829638 3.119263 6.344832 2.384895 3.809208 12 C 3.543433 2.883901 6.361731 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141137 6.358592 2.807121 4.993326 15 C 1.743285 4.157569 7.805652 2.977166 4.290671 16 C 5.210124 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741932 3.624598 18 C 2.533484 6.251643 9.921463 4.310585 5.664622 19 C 6.520856 2.334088 2.340026 4.850395 4.315308 20 C 7.351500 4.101269 2.349992 4.127277 4.583730 21 C 5.785905 3.399153 5.780877 4.212626 1.338873 22 C 1.710329 5.996362 10.105829 5.029226 5.791425 23 C 7.462254 3.583579 1.340215 4.976944 4.847021 24 C 3.971426 7.625945 11.066702 5.110275 6.665808 25 C 6.972068 4.996819 6.157805 4.057100 2.083985 26 C 4.692451 8.701978 12.365237 6.453813 7.744163 27 C 4.963108 8.060320 11.000007 4.866414 6.835389 28 C 6.063483 9.975020 13.459734 7.382066 8.796501 29 C 6.277298 9.418554 12.211548 6.036945 8.005030 30 C 6.748448 10.301273 13.393917 7.206400 8.916885 31 C 8.171240 11.689606 14.646413 8.435237 10.171795 32 H 2.788484 2.392173 6.060765 3.295982 4.032945 33 H 3.236950 3.872011 7.397240 2.524652 2.072518 34 H 3.184648 2.297434 6.429586 3.339557 2.055341 35 H 4.386742 4.974613 6.910481 2.510323 5.181338 36 H 4.820732 3.960552 5.425675 3.092403 5.111953 37 H 3.909479 4.667873 7.042320 3.831150 5.900324 38 H 5.131474 4.526947 6.302911 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892374 40 H 6.938876 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180637 2.589067 4.749568 5.408293 42 H 5.648136 2.990559 5.848289 4.863873 2.123803 43 H 2.442527 6.799809 11.062866 6.058485 6.586721 44 H 7.925310 5.990111 6.566869 4.655659 3.121571 45 H 4.421452 8.664847 12.603462 6.928711 7.922317 46 H 4.892314 7.451881 10.081786 3.977692 6.233422 47 H 6.760436 10.823887 14.448625 8.405979 9.670287 48 H 7.097881 9.900878 12.327869 6.218386 8.362558 6 7 8 9 10 6 N 0.000000 7 N 5.203844 0.000000 8 N 7.028372 2.251498 0.000000 9 N 7.589553 10.926601 13.013925 0.000000 10 C 3.206094 2.955353 4.401924 10.343952 0.000000 11 C 2.479771 4.452520 5.824828 10.010088 1.553492 12 C 3.578126 2.420345 3.594049 10.431958 1.543457 13 C 4.636089 3.281086 4.147197 11.760155 1.526418 14 C 2.980688 5.377075 6.881293 10.012012 2.539380 15 C 1.295235 4.924584 6.456223 8.845344 2.526131 16 C 5.505274 4.074045 4.245444 12.876864 2.557954 17 C 5.434112 3.598612 4.517758 12.113407 2.540567 18 C 1.375796 6.064689 7.816651 6.845031 4.389746 19 C 6.826810 4.960224 4.705500 14.159718 3.846174 20 C 6.768905 4.565711 4.953667 13.457325 3.829718 21 C 6.083203 2.197313 1.321075 12.483447 3.520754 22 C 2.309340 6.452525 7.902714 7.752306 4.739246 23 C 7.345144 5.140577 5.021284 14.397191 4.310287 24 C 2.448478 6.838362 8.750753 5.378755 5.505762 25 C 6.509438 1.320305 1.352107 12.076905 4.057656 26 C 3.734519 7.966527 9.785635 4.820134 6.773412 27 C 2.820505 6.748592 8.843667 4.820528 5.594312 28 C 4.865264 8.865834 10.773466 3.501910 7.877763 29 C 4.201956 7.785092 9.922391 3.501764 6.885883 30 C 5.056011 8.788100 10.840043 2.586259 7.930626 31 C 6.448483 9.941478 12.019022 1.159561 9.250393 32 H 3.318607 4.916930 5.905593 10.905014 2.132831 33 H 3.017801 2.715225 4.196073 9.464423 2.150590 34 H 3.977657 3.295388 3.911183 11.033753 2.194109 35 H 2.727811 5.317393 7.084550 9.207433 2.809683 36 H 4.013310 5.451972 6.765727 10.959599 2.750762 37 H 3.219194 6.383880 7.831071 10.051019 3.485415 38 H 3.790007 2.022842 4.123776 9.716378 1.926985 39 H 5.191654 3.547486 4.891094 11.394730 2.708172 40 H 7.568697 5.763565 5.187529 15.010769 4.704404 41 H 7.498566 5.172976 5.592706 13.845733 4.699414 42 H 6.386685 3.221632 2.148601 13.040664 3.915746 43 H 3.348696 7.281802 8.626856 7.722536 5.747004 44 H 7.239509 2.096557 2.144254 12.324735 4.891243 45 H 4.094888 8.304316 9.957569 5.620081 7.044955 46 H 2.438861 6.064781 8.217668 5.637022 4.838470 47 H 5.828488 9.780643 11.619477 3.483735 8.844221 48 H 4.828515 7.984514 10.186943 3.483564 7.229468 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166352 3.065122 1.390044 3.839035 4.483951 17 C 3.538370 3.649125 1.392204 3.573063 4.871376 18 C 3.659973 4.400567 5.861016 4.259169 2.213808 19 C 4.437005 4.368970 2.443186 4.850225 5.816255 20 C 4.712426 4.803991 2.431738 4.633037 6.126240 21 C 4.793226 2.523263 3.432121 5.994421 5.376801 22 C 3.901955 4.473603 6.137140 4.769678 2.429287 23 C 5.049900 5.066363 2.783885 5.155996 6.497085 24 C 4.919798 5.544061 6.993841 5.289804 3.574039 25 C 5.581897 3.464011 3.998344 6.491609 6.157064 26 C 6.148079 6.641867 8.275830 6.581779 4.716048 27 C 5.193603 5.855048 7.017637 5.293048 4.109041 28 C 7.334702 7.787172 9.377774 7.640234 5.960083 29 C 6.551965 7.125560 8.283557 6.557379 5.490749 30 C 7.512257 8.002922 9.385560 7.633563 6.287920 31 C 8.883957 9.332422 10.683375 8.931430 7.696351 32 H 1.090422 2.802207 2.632011 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625432 34 H 2.715760 1.085484 2.893257 4.193753 3.015017 35 H 2.153178 4.161133 3.517278 1.086992 2.720220 36 H 2.163798 4.222181 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727190 38 H 3.217833 2.427935 2.676979 3.756099 3.736590 39 H 3.718167 3.897220 2.125150 3.560762 4.885664 40 H 5.153964 5.039861 3.415769 5.641035 6.465977 41 H 5.587575 5.716964 3.413997 5.323646 6.974721 42 H 4.944615 2.859106 3.758209 6.230439 5.516701 43 H 4.933420 5.329694 7.130500 5.814562 3.485213 44 H 6.436107 4.443655 4.779984 7.212139 7.011160 45 H 6.334655 6.773773 8.533718 6.910392 4.843385 46 H 4.539677 5.299292 6.185977 4.506496 3.701972 47 H 8.272093 8.666200 10.353240 8.623268 6.853545 48 H 7.011936 7.589982 8.540410 6.864710 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743563 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749425 1.388166 8.081297 2.420960 0.000000 21 C 3.410686 4.182258 6.836479 4.138220 4.804109 22 C 6.631669 7.218597 1.368574 7.985621 8.492340 23 C 2.357782 2.379796 8.595280 1.383277 1.382086 24 C 7.887899 7.715188 1.466500 9.231239 9.083486 25 C 4.525717 4.135697 7.347305 5.119576 4.766327 26 C 9.090071 9.062551 2.502876 10.450990 10.430043 27 C 8.091676 7.500136 2.474412 9.379051 8.864388 28 C 10.282299 10.051876 3.768529 11.633159 11.429288 29 C 9.407523 8.662811 3.750553 10.676343 10.014057 30 C 10.429320 9.877563 4.258804 11.740255 11.245356 31 C 11.772184 11.092179 5.685481 13.067070 12.447800 32 H 2.762474 3.830728 4.305397 3.980666 4.796939 33 H 4.117804 4.453464 3.630852 5.440120 5.704020 34 H 2.948164 4.200787 4.651001 4.234488 5.202744 35 H 4.557934 3.782477 4.044918 5.573191 4.940651 36 H 3.381485 2.936558 5.318356 4.156434 3.786630 37 H 4.560221 4.568666 4.300818 5.513715 5.517135 38 H 3.949352 2.842643 4.895410 4.994828 4.151202 39 H 3.343285 1.079623 6.517486 3.859897 2.142479 40 H 2.146512 3.859150 8.637887 1.078885 3.402913 41 H 3.828901 2.159415 8.837432 3.391493 1.079592 42 H 3.353144 4.695433 7.065722 4.017381 5.210507 43 H 7.544012 8.250230 2.210283 8.889644 9.512392 44 H 5.393262 4.648677 8.085248 5.858487 5.160896 45 H 9.206325 9.448679 2.733147 10.574222 10.794303 46 H 7.338042 6.552484 2.660212 8.576800 7.901083 47 H 11.206759 11.074433 4.640932 12.568360 12.452172 48 H 9.750073 8.750511 4.615134 10.960473 10.063506 21 22 23 24 25 21 C 0.000000 22 C 6.794290 0.000000 23 C 4.761450 8.800994 0.000000 24 C 7.896173 2.531850 9.738078 0.000000 25 C 2.087129 7.657133 5.202361 8.122379 0.000000 26 C 8.912015 3.017935 11.033318 1.399095 9.211193 27 C 8.140978 3.764920 9.692035 1.398718 8.031390 28 C 9.995256 4.397660 12.129705 2.417545 10.091979 29 C 9.311941 4.943821 10.918202 2.418290 9.023444 30 C 10.180763 5.202235 12.081997 2.792497 10.010088 31 C 11.435998 6.605465 13.346901 4.219194 11.123354 32 H 4.767362 4.221349 4.829374 5.677516 5.908336 33 H 3.238353 3.780920 6.088336 4.661793 3.880025 34 H 2.642349 4.406185 5.187507 5.937284 4.126707 35 H 6.316049 4.846365 5.701785 4.825973 6.494118 36 H 5.972490 5.788610 4.296803 6.344104 6.424782 37 H 6.863831 4.692767 5.909633 5.329514 7.510076 38 H 3.744431 5.590374 5.040450 5.599362 3.221510 39 H 4.668125 7.182935 3.363000 7.318872 4.213460 40 H 4.589898 8.502853 2.156405 9.959575 5.817654 41 H 5.635221 9.353976 2.137014 9.740755 5.274185 42 H 1.077115 6.822261 4.895845 8.238259 3.143541 43 H 7.510252 1.076282 9.768349 2.937915 8.440967 44 H 3.128000 8.504363 5.727428 8.732400 1.077059 45 H 9.000731 2.719391 11.276760 2.156605 9.518152 46 H 7.564471 4.027197 8.791903 2.139454 7.352907 47 H 10.826352 5.055561 13.115511 3.397027 10.980803 48 H 9.685568 5.882182 11.069369 3.398071 9.184665 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782166 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798963 6.118208 8.060072 7.492604 8.367419 33 H 5.702828 5.015489 6.812534 6.246701 7.051499 34 H 6.926106 6.455736 8.163719 7.767736 8.539672 35 H 6.178037 4.575517 7.103513 5.757175 6.927186 36 H 7.653880 6.268790 8.694724 7.498266 8.630450 37 H 6.517014 5.459039 7.590398 6.699638 7.673562 38 H 6.893158 5.304403 7.759149 6.382743 7.540176 39 H 8.694831 6.926229 9.576352 7.996875 9.269811 40 H 11.122581 10.212834 12.353139 11.537423 12.547659 41 H 11.112824 9.388621 12.037283 10.458566 11.743542 42 H 9.189125 8.637104 10.351256 9.863158 10.662432 43 H 2.908367 4.307738 4.241355 5.305493 5.281464 44 H 9.824022 8.501950 10.603471 9.386319 10.405882 45 H 1.080629 3.393986 2.125367 3.863517 3.378835 46 H 3.383109 1.079591 3.861669 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369746 3.318824 0.000000 34 H 9.909649 2.561363 1.772647 0.000000 35 H 8.162635 3.051402 4.245835 4.686478 0.000000 36 H 9.899625 2.502526 4.719788 4.512962 1.770743 37 H 8.970893 2.478216 4.894754 4.821676 1.768294 38 H 8.713004 4.021778 2.544818 3.482210 3.454302 39 H 10.416294 4.278372 4.487960 4.651813 3.448702 40 H 13.900914 4.516141 6.118427 4.701626 6.456241 41 H 12.881498 5.765940 6.551649 6.204198 5.486986 42 H 11.963652 4.685914 3.630385 2.540570 6.708077 43 H 6.614387 5.154723 4.596219 5.166083 5.904497 44 H 11.431884 6.842611 4.767203 5.174685 7.102910 45 H 4.570295 6.834553 5.859153 6.894184 6.664333 46 H 4.584628 5.546045 4.577576 5.998574 3.685739 47 H 2.667699 8.937590 7.673754 8.976688 8.130995 48 H 2.667345 8.015178 6.766113 8.330149 5.952857 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935266 4.792655 0.000000 39 H 3.061478 4.608896 2.381228 0.000000 40 H 4.977975 6.181909 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206978 6.988946 4.556932 5.337562 4.233707 43 H 6.830314 5.665802 6.565455 8.234397 9.341073 44 H 7.102096 8.264602 3.738404 4.569287 6.585290 45 H 7.989402 6.769445 7.382051 9.192558 11.158765 46 H 5.410849 4.803418 4.449032 5.924453 9.460437 47 H 9.689971 8.521340 8.766932 10.624887 13.251714 48 H 7.718194 7.075909 6.508088 7.981023 11.877248 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392853 7.468756 0.000000 44 H 5.468505 4.156261 9.291873 0.000000 45 H 11.550447 9.158555 2.244478 10.208097 0.000000 46 H 8.378226 8.119806 4.776445 7.796099 4.282053 47 H 13.082085 11.137523 4.688971 11.499883 2.448325 48 H 10.402009 10.321828 6.323700 9.439503 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900689 0.0620355 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4193894611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3795731336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2587 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3315 2779. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000603 -0.000003010 -0.000001965 2 9 0.000000430 -0.000003356 -0.000000712 3 9 0.000000100 0.000000003 -0.000000542 4 8 -0.000000191 0.000001420 0.000000658 5 7 -0.000000494 -0.000001848 0.000002822 6 7 0.000000251 0.000000195 -0.000001364 7 7 -0.000000490 0.000000261 0.000004431 8 7 -0.000000354 -0.000001404 0.000005512 9 7 -0.000000400 0.000004844 0.000000381 10 6 -0.000000047 -0.000000306 0.000000077 11 6 0.000000465 -0.000000659 -0.000001856 12 6 -0.000000119 -0.000001830 0.000001347 13 6 0.000000065 -0.000000234 -0.000000108 14 6 0.000000584 0.000001047 -0.000003049 15 6 0.000000458 -0.000001234 -0.000001821 16 6 0.000000239 -0.000001707 -0.000000725 17 6 -0.000000163 0.000001396 0.000000129 18 6 0.000000393 -0.000000496 -0.000001302 19 6 0.000000150 -0.000001713 -0.000000771 20 6 -0.000000080 0.000001503 0.000000040 21 6 -0.000000870 -0.000003187 0.000003341 22 6 0.000000564 -0.000002697 -0.000001749 23 6 0.000000160 -0.000000074 -0.000000289 24 6 0.000000081 0.000000512 -0.000001029 25 6 -0.000001819 -0.000001325 0.000004593 26 6 0.000000257 -0.000000205 -0.000001048 27 6 -0.000000055 0.000002346 -0.000000522 28 6 0.000000139 0.000000925 -0.000000731 29 6 -0.000000194 0.000003465 -0.000000241 30 6 -0.000000115 0.000002732 -0.000000184 31 6 -0.000000260 0.000003896 0.000000049 32 1 0.000000637 -0.000001792 -0.000002385 33 1 -0.000000256 -0.000001639 0.000001646 34 1 0.000000040 -0.000003163 0.000000801 35 1 0.000000424 0.000002201 -0.000002605 36 1 0.000000602 0.000001324 -0.000003196 37 1 0.000000923 0.000000717 -0.000004428 38 1 -0.000000480 0.000001417 0.000001882 39 1 -0.000000292 0.000002590 0.000000475 40 1 0.000000437 -0.000002921 -0.000001007 41 1 -0.000000240 0.000002755 0.000000240 42 1 -0.000000432 -0.000004253 0.000003129 43 1 0.000000614 -0.000003435 -0.000001677 44 1 -0.000001355 0.000000432 0.000006276 45 1 0.000000391 -0.000001627 -0.000001316 46 1 -0.000000060 0.000002885 -0.000000545 47 1 0.000000110 0.000000358 -0.000000732 48 1 -0.000000347 0.000004893 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006276 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000071 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 2.68D-11 DEPred=-1.77D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.51239021D-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= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.13957 D102 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00000 0.00000 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.702707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746635 -1.564555 2.599851 2 9 0 -3.557525 -0.954947 1.730063 3 9 0 -6.923278 -0.957162 -1.512508 4 8 0 -0.782777 0.322823 -1.210379 5 7 0 -2.190301 1.985953 0.815395 6 7 0 1.565138 -1.041409 0.233800 7 7 0 -1.982442 2.729208 -0.292492 8 7 0 -3.806069 3.454708 0.810810 9 7 0 8.666785 0.761382 -1.745557 10 6 0 -1.503946 -0.181647 -0.113380 11 6 0 -0.863047 -1.543071 0.272767 12 6 0 -1.380796 0.813994 1.059562 13 6 0 -2.968587 -0.394124 -0.487054 14 6 0 -0.774478 -2.470807 -0.935616 15 6 0 0.493388 -1.361064 0.887104 16 6 0 -3.929602 -0.772986 0.443074 17 6 0 -3.407205 -0.213526 -1.795959 18 6 0 2.658289 -0.932645 1.062057 19 6 0 -5.260555 -0.968892 0.133984 20 6 0 -4.733959 -0.399615 -2.159413 21 6 0 -3.286094 2.421706 1.449380 22 6 0 2.398955 -1.179849 2.382902 23 6 0 -5.637166 -0.774502 -1.182766 24 6 0 3.955667 -0.572923 0.480652 25 6 0 -2.976459 3.597020 -0.247343 26 6 0 5.120972 -0.529097 1.253704 27 6 0 4.036754 -0.264987 -0.881337 28 6 0 6.332996 -0.185593 0.687555 29 6 0 5.244084 0.079140 -1.459173 30 6 0 6.400913 0.121021 -0.675745 31 6 0 7.650897 0.474463 -1.265733 32 1 0 -1.516429 -1.984723 1.025797 33 1 0 -0.338442 1.115715 1.144988 34 1 0 -1.705062 0.377093 1.998840 35 1 0 -0.101386 -2.047779 -1.676930 36 1 0 -1.756116 -2.607139 -1.386211 37 1 0 -0.393858 -3.444495 -0.632655 38 1 0 -1.026619 1.258983 -1.300822 39 1 0 -2.679428 0.074209 -2.539690 40 1 0 -5.971775 -1.258437 0.891825 41 1 0 -5.066945 -0.258641 -3.176648 42 1 0 -3.653559 1.968102 2.354581 43 1 0 3.073663 -1.158548 3.221173 44 1 0 -3.098439 4.356332 -1.001414 45 1 0 5.086148 -0.769627 2.306649 46 1 0 3.136914 -0.298972 -1.476861 47 1 0 7.227901 -0.155403 1.291798 48 1 0 5.297843 0.316128 -2.511845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518755 4.240061 6.279761 0.000000 5 N 4.941253 3.369690 6.040044 2.975044 0.000000 6 N 2.557699 5.337411 8.666597 3.075628 4.858652 7 N 5.852342 4.488275 6.284077 2.841197 1.350203 8 N 7.008623 4.511303 5.880425 4.799396 2.183568 9 N 9.328522 12.824176 15.686228 9.474860 11.222048 10 C 3.786710 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543438 2.883899 6.361732 2.398230 1.445131 13 C 4.970087 2.361562 4.124093 2.411427 2.822564 14 C 3.954061 4.141139 6.358590 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977164 4.290670 16 C 5.210130 1.351995 3.580547 3.719840 3.282611 17 C 6.197000 3.606263 3.605012 2.741933 3.624601 18 C 2.533484 6.251645 9.921461 4.310579 5.664616 19 C 6.520862 2.334089 2.340026 4.850395 4.315308 20 C 7.351502 4.101269 2.349992 4.127278 4.583733 21 C 5.785912 3.399154 5.780886 4.212627 1.338873 22 C 1.710330 5.996369 10.105832 5.029225 5.791429 23 C 7.462258 3.583579 1.340215 4.976945 4.847024 24 C 3.971426 7.625945 11.066696 5.110264 6.665795 25 C 6.972073 4.996816 6.157808 4.057098 2.083985 26 C 4.692452 8.701987 12.365238 6.453815 7.744179 27 C 4.963106 8.060306 10.999990 4.866382 6.835338 28 C 6.063484 9.975026 13.459732 7.382064 8.796508 29 C 6.277297 9.418539 12.211530 6.036914 8.004978 30 C 6.748448 10.301267 13.393906 7.206383 8.916862 31 C 8.171240 11.689599 14.646399 8.435218 10.171768 32 H 2.788484 2.392176 6.060766 3.295982 4.032945 33 H 3.236953 3.872009 7.397241 2.524651 2.072518 34 H 3.184656 2.297432 6.429586 3.339557 2.055341 35 H 4.386741 4.974613 6.910476 2.510323 5.181336 36 H 4.820730 3.960553 5.425674 3.092407 5.111955 37 H 3.909474 4.667877 7.042322 3.831150 5.900324 38 H 5.131476 4.526945 6.302912 0.971615 2.522105 39 H 6.390488 4.478951 4.486545 2.329413 3.892378 40 H 6.938883 2.573587 2.603256 5.817675 4.983117 41 H 8.298858 5.180636 2.589067 4.749569 5.408298 42 H 5.648144 2.990562 5.848300 4.863874 2.123803 43 H 2.442527 6.799817 11.062871 6.058485 6.586726 44 H 7.925314 5.990109 6.566874 4.655658 3.121571 45 H 4.421454 8.664865 12.603470 6.928724 7.922359 46 H 4.892311 7.451857 10.081763 3.977640 6.233341 47 H 6.760438 10.823898 14.448627 8.405983 9.670310 48 H 7.097879 9.900856 12.327844 6.218343 8.362484 6 7 8 9 10 6 N 0.000000 7 N 5.203832 0.000000 8 N 7.028363 2.251498 0.000000 9 N 7.589552 10.926563 13.013881 0.000000 10 C 3.206088 2.955354 4.401929 10.343939 0.000000 11 C 2.479771 4.452520 5.824832 10.010086 1.553492 12 C 3.578119 2.420345 3.594050 10.431939 1.543457 13 C 4.636084 3.281088 4.147208 11.760141 1.526418 14 C 2.980691 5.377076 6.881300 10.012017 2.539380 15 C 1.295235 4.924582 6.456223 8.845343 2.526131 16 C 5.505271 4.074046 4.245455 12.876853 2.557954 17 C 5.434106 3.598618 4.517774 12.113390 2.540567 18 C 1.375796 6.064680 7.816643 6.845031 4.389743 19 C 6.826808 4.960227 4.705514 14.159707 3.846174 20 C 6.768899 4.565717 4.953686 13.457307 3.829718 21 C 6.083195 2.197313 1.321075 12.483414 3.520756 22 C 2.309340 6.452527 7.902716 7.752305 4.739248 23 C 7.345141 5.140582 5.021303 14.397177 4.310287 24 C 2.448478 6.838345 8.750735 5.378755 5.505756 25 C 6.509426 1.320305 1.352107 12.076863 4.057655 26 C 3.734517 7.966540 9.785649 4.820134 6.773417 27 C 2.820505 6.748531 8.843606 4.820528 5.594288 28 C 4.865263 8.865837 10.773469 3.501909 7.877764 29 C 4.201956 7.785029 9.922326 3.501764 6.885860 30 C 5.056010 8.788069 10.840009 2.586259 7.930615 31 C 6.448482 9.941443 12.018983 1.159561 9.250380 32 H 3.318607 4.916930 5.905598 10.905014 2.132830 33 H 3.017791 2.715225 4.196070 9.464402 2.150590 34 H 3.977653 3.295389 3.911184 11.033739 2.194109 35 H 2.727815 5.317391 7.084553 9.207438 2.809682 36 H 4.013312 5.451976 6.765737 10.959604 2.750764 37 H 3.219197 6.383880 7.831078 10.051029 3.485416 38 H 3.789997 2.022841 4.123777 9.716351 1.926985 39 H 5.191647 3.547494 4.891109 11.394710 2.708173 40 H 7.568696 5.763567 5.187542 15.010759 4.704403 41 H 7.498560 5.172983 5.592727 13.845714 4.699414 42 H 6.386679 3.221632 2.148601 13.040636 3.915749 43 H 3.348696 7.281805 8.626859 7.722536 5.747006 44 H 7.239497 2.096557 2.144253 12.324687 4.891243 45 H 4.094884 8.304357 9.957614 5.620082 7.044970 46 H 2.438863 6.064685 8.217577 5.637022 4.838432 47 H 5.828486 9.780663 11.619499 3.483735 8.844228 48 H 4.828515 7.984424 10.186851 3.483564 7.229436 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054168 0.000000 15 C 1.500150 2.876315 3.848188 2.482201 0.000000 16 C 3.166354 3.065122 1.390044 3.839035 4.483953 17 C 3.538369 3.649127 1.392205 3.573060 4.871375 18 C 3.659973 4.400564 5.861014 4.259169 2.213808 19 C 4.437006 4.368970 2.443187 4.850225 5.816256 20 C 4.712425 4.803992 2.431738 4.633035 6.126239 21 C 4.793229 2.523263 3.432126 5.994424 5.376801 22 C 3.901955 4.473607 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155994 6.497085 24 C 4.919797 5.544052 6.993835 5.289806 3.574038 25 C 5.581896 3.464011 3.998344 6.491608 6.157061 26 C 6.148078 6.641881 8.275834 6.581769 4.716047 27 C 5.193602 5.855010 7.017617 5.293065 4.109040 28 C 7.334700 7.787179 9.377774 7.640227 5.960082 29 C 6.551964 7.125523 8.283536 6.557395 5.490748 30 C 7.512256 8.002906 9.385548 7.633567 6.287919 31 C 8.883955 9.332403 10.683362 8.931435 7.696350 32 H 1.090422 2.802205 2.632012 2.152652 2.108921 33 H 2.846950 1.088502 3.443957 4.169194 2.625429 34 H 2.715760 1.085484 2.893258 4.193752 3.015018 35 H 2.153178 4.161132 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678807 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727188 38 H 3.217832 2.427935 2.676980 3.756100 3.736588 39 H 3.718165 3.897222 2.125150 3.560758 4.885661 40 H 5.153965 5.039860 3.415769 5.641035 6.465979 41 H 5.587573 5.716966 3.413997 5.323643 6.974719 42 H 4.944618 2.859107 3.758216 6.230443 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436106 4.443655 4.779985 7.212139 7.011157 45 H 6.334652 6.773807 8.533730 6.910371 4.843383 46 H 4.539676 5.299230 6.185945 4.506528 3.701972 47 H 8.272090 8.666218 10.353245 8.623256 6.853544 48 H 7.011936 7.589930 8.540381 6.864735 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618831 6.743559 0.000000 19 C 1.380345 2.780317 7.973124 0.000000 20 C 2.749424 1.388166 8.081294 2.420960 0.000000 21 C 3.410691 4.182266 6.836474 4.138226 4.804118 22 C 6.631674 7.218598 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887896 7.715180 1.466500 9.231236 9.083478 25 C 4.525716 4.135700 7.347297 5.119576 4.766330 26 C 9.090076 9.062551 2.502876 10.450994 10.430043 27 C 8.091659 7.500114 2.474411 9.379036 8.864368 28 C 10.282301 10.051872 3.768529 11.633160 11.429284 29 C 9.407506 8.662787 3.750553 10.676327 10.014034 30 C 10.429311 9.877549 4.258803 11.740247 11.245342 31 C 11.772174 11.092163 5.685481 13.067060 12.447784 32 H 2.762476 3.830728 4.305398 3.980668 4.796940 33 H 4.117803 4.453466 3.630846 5.440120 5.704021 34 H 2.948163 4.200788 4.651001 4.234488 5.202745 35 H 4.557932 3.782471 4.044920 5.573188 4.940644 36 H 3.381485 2.936557 5.318356 4.156433 3.786628 37 H 4.560224 4.568665 4.300818 5.513718 5.517134 38 H 3.949352 2.842646 4.895403 4.994828 4.151204 39 H 3.343285 1.079623 6.517481 3.859897 2.142479 40 H 2.146512 3.859150 8.637888 1.078885 3.402913 41 H 3.828901 2.159415 8.837427 3.391493 1.079592 42 H 3.353151 4.695442 7.065718 4.017389 5.210517 43 H 7.544018 8.250232 2.210283 8.889650 9.512394 44 H 5.393262 4.648682 8.085239 5.858488 5.160902 45 H 9.206339 9.448687 2.733146 10.574235 10.794310 46 H 7.338016 6.552451 2.660211 8.576776 7.901053 47 H 11.206766 11.074434 4.640931 12.568366 12.452172 48 H 9.750048 8.750479 4.615133 10.960449 10.063476 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761458 8.800997 0.000000 24 C 7.896160 2.531850 9.738072 0.000000 25 C 2.087128 7.657137 5.202363 8.122363 0.000000 26 C 8.912031 3.017936 11.033320 1.399095 9.211209 27 C 8.140926 3.764918 9.692018 1.398718 8.031327 28 C 9.995263 4.397661 12.129703 2.417545 10.091984 29 C 9.311887 4.943819 10.918183 2.418290 9.023377 30 C 10.180738 5.202235 12.081986 2.792497 10.010055 31 C 11.435968 6.605465 13.346888 4.219194 11.123316 32 H 4.767364 4.221349 4.829375 5.677517 5.908335 33 H 3.238352 3.780924 6.088337 4.661782 3.880025 34 H 2.642350 4.406192 5.187507 5.937279 4.126707 35 H 6.316050 4.846364 5.701780 4.825976 6.494114 36 H 5.972495 5.788608 4.296801 6.344106 6.424784 37 H 6.863835 4.692761 5.909634 5.329516 7.510075 38 H 3.744431 5.590374 5.040451 5.599349 3.221507 39 H 4.668134 7.182935 3.363000 7.318862 4.213464 40 H 4.589903 8.502859 2.156405 9.959573 5.817653 41 H 5.635231 9.353976 2.137014 9.740746 5.274190 42 H 1.077115 6.822267 4.895855 8.238249 3.143541 43 H 7.510258 1.076282 9.768353 2.937915 8.440971 44 H 3.128000 8.504365 5.727432 8.732381 1.077059 45 H 9.000776 2.719394 11.276769 2.156605 9.518199 46 H 7.564391 4.027194 8.791877 2.139454 7.352809 47 H 10.826376 5.055563 13.115514 3.397027 10.980829 48 H 9.685491 5.882180 11.069343 3.398071 9.184568 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060071 7.492606 8.367419 33 H 5.702843 5.015443 6.812542 6.246658 7.051481 34 H 6.926121 6.455706 8.163728 7.767706 8.539661 35 H 6.178029 4.575535 7.103506 5.757192 6.927190 36 H 7.653871 6.268805 8.694718 7.498281 8.630454 37 H 6.516996 5.459069 7.590386 6.699666 7.673570 38 H 6.893164 5.304357 7.759148 6.382697 7.540153 39 H 8.694830 6.926204 9.576346 7.996849 9.269794 40 H 11.122586 10.212820 12.353141 11.537408 12.547653 41 H 11.112822 9.388601 12.037277 10.458543 11.743526 42 H 9.189142 8.637058 10.351264 9.863111 10.662411 43 H 2.908370 4.307735 4.241358 5.305491 5.281464 44 H 9.824036 8.501881 10.603474 9.386245 10.405844 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764147 0.000000 33 H 8.369725 3.318822 0.000000 34 H 9.909636 2.561362 1.772647 0.000000 35 H 8.162640 3.051402 4.245835 4.686477 0.000000 36 H 9.899630 2.502526 4.719789 4.512962 1.770743 37 H 8.970903 2.478218 4.894752 4.821676 1.768294 38 H 8.712978 4.021778 2.544818 3.482210 3.454301 39 H 10.416275 4.278372 4.487962 4.651815 3.448694 40 H 13.900906 4.516143 6.118426 4.701626 6.456239 41 H 12.881480 5.765940 6.551651 6.204199 5.486979 42 H 11.963627 4.685917 3.630384 2.540571 6.708079 43 H 6.614387 5.154724 4.596224 5.166091 5.904497 44 H 11.431840 6.842610 4.767203 5.174685 7.102907 45 H 4.570296 6.834549 5.859193 6.894219 6.664315 46 H 4.584629 5.546048 4.577502 5.998524 3.685776 47 H 2.667699 8.937588 7.673776 8.976708 8.130983 48 H 2.667345 8.015181 6.766052 8.330106 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935271 4.792655 0.000000 39 H 3.061478 4.608893 2.381231 0.000000 40 H 4.977974 6.181913 5.966546 4.938703 0.000000 41 H 4.436518 6.201557 4.705968 2.493339 4.286114 42 H 6.206984 6.988951 4.556933 5.337570 4.233714 43 H 6.830312 5.665796 6.565455 8.234397 9.341080 44 H 7.102100 8.264602 3.738402 4.569293 6.585290 45 H 7.989383 6.769409 7.382075 9.192564 11.158778 46 H 5.410877 4.803472 4.448957 5.924416 9.460415 47 H 9.689959 8.521317 8.766942 10.624886 13.251721 48 H 7.718217 7.075952 6.508023 7.980987 11.877226 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392854 7.468764 0.000000 44 H 5.468513 4.156261 9.291877 0.000000 45 H 11.550452 9.158600 2.244485 10.208144 0.000000 46 H 8.378198 8.119735 4.776441 7.795994 4.282053 47 H 13.082083 11.137548 4.688975 11.499907 2.448326 48 H 10.401977 10.321760 6.323697 9.439395 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900679 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197948266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3799785034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3148 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 945. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000744 -0.000003584 -0.000002084 2 9 0.000000374 -0.000003335 -0.000000936 3 9 0.000000133 0.000000002 -0.000000509 4 8 -0.000000285 0.000001330 0.000000599 5 7 -0.000000525 -0.000001598 0.000003182 6 7 0.000000362 0.000000035 -0.000001445 7 7 -0.000001433 -0.000000887 0.000003270 8 7 -0.000001842 -0.000003272 0.000004365 9 7 -0.000000405 0.000004829 0.000000362 10 6 0.000000085 -0.000000263 -0.000000033 11 6 0.000000421 -0.000000584 -0.000001845 12 6 -0.000000229 -0.000001798 0.000001325 13 6 0.000000031 -0.000000194 -0.000000146 14 6 0.000000626 0.000000989 -0.000003131 15 6 0.000000402 -0.000000784 -0.000001611 16 6 0.000000225 -0.000001758 -0.000000369 17 6 -0.000000084 0.000001402 0.000000178 18 6 0.000000288 -0.000000839 -0.000001389 19 6 0.000000385 -0.000001706 -0.000000610 20 6 -0.000000135 0.000001494 0.000000003 21 6 -0.000000185 -0.000002455 0.000004074 22 6 0.000000475 -0.000002204 -0.000001553 23 6 0.000000020 -0.000000056 -0.000000501 24 6 0.000000279 0.000000480 -0.000000942 25 6 -0.000000042 0.000000641 0.000006097 26 6 0.000000225 -0.000000173 -0.000001017 27 6 -0.000000002 0.000002327 -0.000000635 28 6 0.000000038 0.000000906 -0.000000654 29 6 -0.000000153 0.000003458 -0.000000216 30 6 -0.000000130 0.000002771 -0.000000362 31 6 -0.000000320 0.000003885 0.000000125 32 1 0.000000641 -0.000001842 -0.000002369 33 1 -0.000000243 -0.000001619 0.000001651 34 1 0.000000046 -0.000003161 0.000000774 35 1 0.000000408 0.000002198 -0.000002572 36 1 0.000000606 0.000001341 -0.000003176 37 1 0.000000905 0.000000727 -0.000004419 38 1 -0.000000546 0.000001448 0.000001922 39 1 -0.000000258 0.000002617 0.000000462 40 1 0.000000396 -0.000002931 -0.000001021 41 1 -0.000000232 0.000002762 0.000000237 42 1 -0.000000339 -0.000004155 0.000003034 43 1 0.000000569 -0.000003376 -0.000001700 44 1 -0.000001421 0.000000417 0.000006137 45 1 0.000000411 -0.000001581 -0.000001378 46 1 -0.000000092 0.000002857 -0.000000552 47 1 0.000000148 0.000000378 -0.000000712 48 1 -0.000000342 0.000004862 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006137 RMS 0.000001839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000873 RMS 0.000000099 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= -2.27D-12 DEPred=-2.70D-11 R= 8.41D-02 Trust test= 8.41D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.08805333D-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= 1.48915794D-03 Quartic linear search produced a step of -0.44138. Iteration 1 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 -0.00000 0.00000 0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 -0.00000 -0.00000 0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 -0.00000 -0.00000 0.00000 0.00000 2.73090 R9 2.53010 -0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 -0.00000 -0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19125 0.00000 0.00000 -0.00000 0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 -0.00000 -0.00000 1.86452 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 -0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A7 1.79041 -0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92944 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91210 0.00000 -0.00000 0.00000 0.00000 1.91210 A14 1.93092 -0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 -0.00000 0.00000 -0.00000 1.93895 A16 1.94819 0.00000 0.00000 -0.00000 -0.00000 1.94819 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92363 -0.00000 0.00000 -0.00000 -0.00000 1.92363 A19 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 -0.00000 -0.00000 0.00000 0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 -0.00000 1.92841 A22 1.90168 0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89110 0.00000 0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 0.00000 -0.00000 1.90680 A27 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03380 0.00000 0.00000 0.00000 0.00000 2.03380 A30 1.91705 -0.00000 0.00000 -0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 -0.00000 1.98685 A37 2.11710 0.00000 -0.00000 0.00000 0.00000 2.11710 A38 2.17922 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 -0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07561 -0.00000 0.00000 -0.00000 -0.00000 2.07561 A47 2.20754 0.00000 -0.00000 0.00000 0.00000 2.20754 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12232 0.00000 -0.00000 0.00000 -0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A54 1.92596 0.00000 0.00000 0.00000 0.00000 1.92596 A55 2.14135 -0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21585 0.00000 -0.00000 0.00000 0.00000 2.21585 A57 1.92422 -0.00000 0.00000 -0.00000 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3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13957 -0.00000 -0.00000 0.00000 0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 0.00000 0.00000 0.00744 D103 0.00232 0.00000 -0.00000 0.00000 0.00000 0.00232 D104 -3.13386 -0.00000 -0.00000 0.00000 0.00000 -3.13386 D105 3.14041 0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 -0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00147 0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.446148D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564544 2.599856 2 9 0 -3.557528 -0.954947 1.730061 3 9 0 -6.923273 -0.957166 -1.512516 4 8 0 -0.782775 0.322825 -1.210375 5 7 0 -2.190307 1.985954 0.815396 6 7 0 1.565140 -1.041411 0.233803 7 7 0 -1.982448 2.729209 -0.292491 8 7 0 -3.806082 3.454701 0.810805 9 7 0 8.666785 0.761373 -1.745565 10 6 0 -1.503945 -0.181645 -0.113378 11 6 0 -0.863045 -1.543068 0.272772 12 6 0 -1.380800 0.813997 1.059564 13 6 0 -2.968586 -0.394124 -0.487054 14 6 0 -0.774476 -2.470807 -0.935610 15 6 0 0.493389 -1.361060 0.887108 16 6 0 -3.929601 -0.772987 0.443072 17 6 0 -3.407201 -0.213527 -1.795960 18 6 0 2.658290 -0.932642 1.062059 19 6 0 -5.260553 -0.968894 0.133979 20 6 0 -4.733954 -0.399616 -2.159416 21 6 0 -3.286103 2.421704 1.449379 22 6 0 2.398956 -1.179835 2.382906 23 6 0 -5.637163 -0.774504 -1.182772 24 6 0 3.955669 -0.572923 0.480652 25 6 0 -2.976464 3.597022 -0.247341 26 6 0 5.120977 -0.529114 1.253699 27 6 0 4.036752 -0.264974 -0.881334 28 6 0 6.333001 -0.185612 0.687548 29 6 0 5.244081 0.079151 -1.459172 30 6 0 6.400914 0.121016 -0.675749 31 6 0 7.650897 0.474456 -1.265739 32 1 0 -1.516427 -1.984720 1.025802 33 1 0 -0.338446 1.115720 1.144992 34 1 0 -1.705066 0.377096 1.998842 35 1 0 -0.101386 -2.047779 -1.676925 36 1 0 -1.756114 -2.607140 -1.386204 37 1 0 -0.393854 -3.444493 -0.632648 38 1 0 -1.026619 1.258985 -1.300819 39 1 0 -2.679423 0.074209 -2.539689 40 1 0 -5.971775 -1.258441 0.891818 41 1 0 -5.066937 -0.258643 -3.176652 42 1 0 -3.653569 1.968097 2.354578 43 1 0 3.073663 -1.158527 3.221177 44 1 0 -3.098444 4.356333 -1.001413 45 1 0 5.086157 -0.769656 2.306641 46 1 0 3.136908 -0.298948 -1.476854 47 1 0 7.227909 -0.155434 1.291787 48 1 0 5.297836 0.316150 -2.511842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433281 0.000000 3 F 8.723992 4.673602 0.000000 4 O 4.518752 4.240061 6.279760 0.000000 5 N 4.941252 3.369689 6.040042 2.975044 0.000000 6 N 2.557699 5.337414 8.666596 3.075629 4.858659 7 N 5.852341 4.488274 6.284073 2.841198 1.350203 8 N 7.008621 4.511298 5.880415 4.799396 2.183568 9 N 9.328522 12.824179 15.686223 9.474858 11.222057 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829639 3.119265 6.344833 2.384895 3.809207 12 C 3.543436 2.883899 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954063 4.141136 6.358588 2.807123 4.993326 15 C 1.743286 4.157574 7.805652 2.977163 4.290672 16 C 5.210133 1.351995 3.580547 3.719839 3.282609 17 C 6.197000 3.606263 3.605012 2.741932 3.624600 18 C 2.533484 6.251649 9.921462 4.310578 5.664621 19 C 6.520865 2.334089 2.340026 4.850395 4.315306 20 C 7.351504 4.101269 2.349992 4.127277 4.583731 21 C 5.785910 3.399151 5.780882 4.212628 1.338873 22 C 1.710330 5.996372 10.105833 5.029221 5.791428 23 C 7.462261 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625948 11.066695 5.110263 6.665802 25 C 6.972071 4.996817 6.157809 4.057101 2.083985 26 C 4.692452 8.701994 12.365240 6.453817 7.744195 27 C 4.963106 8.060306 10.999985 4.866376 6.835336 28 C 6.063484 9.975032 13.459732 7.382065 8.796523 29 C 6.277296 9.418540 12.211524 6.036909 8.004978 30 C 6.748448 10.301271 13.393902 7.206382 8.916870 31 C 8.171239 11.689602 14.646395 8.435217 10.171777 32 H 2.788486 2.392175 6.060768 3.295982 4.032943 33 H 3.236951 3.872010 7.397240 2.524651 2.072518 34 H 3.184655 2.297433 6.429587 3.339557 2.055341 35 H 4.386743 4.974611 6.910471 2.510323 5.181337 36 H 4.820731 3.960548 5.425671 3.092410 5.111954 37 H 3.909477 4.667876 7.042321 3.831150 5.900324 38 H 5.131473 4.526945 6.302910 0.971615 2.522106 39 H 6.390487 4.478951 4.486545 2.329412 3.892377 40 H 6.938887 2.573587 2.603255 5.817675 4.983115 41 H 8.298859 5.180636 2.589067 4.749568 5.408296 42 H 5.648144 2.990557 5.848294 4.863874 2.123803 43 H 2.442527 6.799821 11.062872 6.058479 6.586723 44 H 7.925312 5.990109 6.566873 4.655661 3.121571 45 H 4.421454 8.664875 12.603473 6.928729 7.922381 46 H 4.892310 7.451853 10.081755 3.977628 6.233330 47 H 6.760438 10.823907 14.448628 8.405987 9.670330 48 H 7.097879 9.900854 12.327835 6.218336 8.362478 6 7 8 9 10 6 N 0.000000 7 N 5.203839 0.000000 8 N 7.028369 2.251498 0.000000 9 N 7.589551 10.926572 13.013895 0.000000 10 C 3.206090 2.955353 4.401927 10.343939 0.000000 11 C 2.479771 4.452520 5.824830 10.010085 1.553492 12 C 3.578125 2.420345 3.594050 10.431945 1.543457 13 C 4.636085 3.281086 4.147203 11.760139 1.526418 14 C 2.980688 5.377077 6.881296 10.012014 2.539380 15 C 1.295235 4.924583 6.456224 8.845343 2.526131 16 C 5.505273 4.074043 4.245448 12.876853 2.557954 17 C 5.434105 3.598615 4.517768 12.113385 2.540567 18 C 1.375796 6.064685 7.816650 6.845031 4.389744 19 C 6.826809 4.960223 4.705505 14.159706 3.846174 20 C 6.768898 4.565713 4.953678 13.457302 3.829718 21 C 6.083202 2.197313 1.321075 12.483425 3.520755 22 C 2.309340 6.452525 7.902716 7.752305 4.739246 23 C 7.345140 5.140578 5.021293 14.397173 4.310287 24 C 2.448478 6.838352 8.750745 5.378755 5.505757 25 C 6.509433 1.320305 1.352107 12.076871 4.057657 26 C 3.734517 7.966557 9.785669 4.820134 6.773421 27 C 2.820505 6.748528 8.843605 4.820528 5.594285 28 C 4.865262 8.865853 10.773489 3.501909 7.877768 29 C 4.201955 7.785029 9.922328 3.501764 6.885858 30 C 5.056009 8.788078 10.840021 2.586259 7.930615 31 C 6.448482 9.941452 12.018996 1.159561 9.250381 32 H 3.318607 4.916929 5.905594 10.905013 2.132831 33 H 3.017800 2.715225 4.196071 9.464410 2.150590 34 H 3.977659 3.295389 3.911183 11.033746 2.194109 35 H 2.727814 5.317392 7.084551 9.207435 2.809681 36 H 4.013311 5.451977 6.765733 10.959601 2.750765 37 H 3.219192 6.383880 7.831075 10.051023 3.485416 38 H 3.790000 2.022843 4.123778 9.716352 1.926985 39 H 5.191645 3.547491 4.891104 11.394703 2.708172 40 H 7.568697 5.763563 5.187533 15.010759 4.704404 41 H 7.498558 5.172979 5.592718 13.845706 4.699414 42 H 6.386685 3.221632 2.148601 13.040648 3.915747 43 H 3.348696 7.281800 8.626857 7.722536 5.747004 44 H 7.239504 2.096557 2.144253 12.324695 4.891245 45 H 4.094883 8.304380 9.957642 5.620082 7.044977 46 H 2.438863 6.064673 8.217565 5.637022 4.838424 47 H 5.828485 9.780684 11.619526 3.483735 8.844233 48 H 4.828515 7.984417 10.186845 3.483564 7.229431 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054166 0.000000 15 C 1.500150 2.876316 3.848189 2.482201 0.000000 16 C 3.166354 3.065121 1.390044 3.839033 4.483954 17 C 3.538369 3.649126 1.392205 3.573059 4.871374 18 C 3.659972 4.400568 5.861014 4.259168 2.213808 19 C 4.437006 4.368970 2.443186 4.850222 5.816257 20 C 4.712426 4.803992 2.431738 4.633033 6.126239 21 C 4.793228 2.523263 3.432124 5.994422 5.376803 22 C 3.901955 4.473606 6.137142 4.769677 2.429288 23 C 5.049901 5.066363 2.783885 5.155992 6.497085 24 C 4.919797 5.544058 6.993835 5.289804 3.574038 25 C 5.581898 3.464011 3.998346 6.491611 6.157063 26 C 6.148077 6.641893 8.275837 6.581764 4.716047 27 C 5.193601 5.855009 7.017613 5.293066 4.109040 28 C 7.334699 7.787190 9.377776 7.640222 5.960081 29 C 6.551963 7.125523 8.283532 6.557395 5.490748 30 C 7.512255 8.002912 9.385547 7.633564 6.287919 31 C 8.883954 9.332409 10.683361 8.931432 7.696349 32 H 1.090422 2.802205 2.632013 2.152652 2.108921 33 H 2.846951 1.088502 3.443957 4.169196 2.625432 34 H 2.715759 1.085484 2.893258 4.193752 3.015019 35 H 2.153178 4.161133 3.517272 1.086992 2.720222 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687470 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676979 3.756102 3.736587 39 H 3.718165 3.897221 2.125150 3.560758 4.885660 40 H 5.153965 5.039860 3.415769 5.641032 6.465980 41 H 5.587574 5.716965 3.413997 5.323642 6.974719 42 H 4.944616 2.859107 3.758212 6.230439 5.516703 43 H 4.933421 5.329696 7.130502 5.814562 3.485213 44 H 6.436108 4.443655 4.779986 7.212142 7.011160 45 H 6.334651 6.773824 8.533735 6.910363 4.843382 46 H 4.539676 5.299221 6.185937 4.506533 3.701972 47 H 8.272090 8.666233 10.353249 8.623248 6.853544 48 H 7.011935 7.589926 8.540374 6.864737 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618833 6.743558 0.000000 19 C 1.380345 2.780317 7.973126 0.000000 20 C 2.749424 1.388166 8.081293 2.420960 0.000000 21 C 3.410688 4.182263 6.836480 4.138223 4.804115 22 C 6.631676 7.218596 1.368574 7.985628 8.492340 23 C 2.357782 2.379796 8.595278 1.383277 1.382086 24 C 7.887897 7.715178 1.466500 9.231237 9.083476 25 C 4.525717 4.135703 7.347301 5.119576 4.766332 26 C 9.090081 9.062551 2.502876 10.450998 10.430043 27 C 8.091657 7.500107 2.474411 9.379032 8.864361 28 C 10.282304 10.051871 3.768529 11.633163 11.429282 29 C 9.407503 8.662780 3.750552 10.676323 10.014027 30 C 10.429312 9.877545 4.258803 11.740246 11.245337 31 C 11.772174 11.092158 5.685481 13.067059 12.447779 32 H 2.762477 3.830730 4.305398 3.980670 4.796942 33 H 4.117803 4.453465 3.630852 5.440120 5.704020 34 H 2.948164 4.200788 4.651005 4.234489 5.202745 35 H 4.557929 3.782467 4.044920 5.573184 4.940640 36 H 3.381481 2.936558 5.318355 4.156429 3.786628 37 H 4.560222 4.568665 4.300815 5.513717 5.517134 38 H 3.949351 2.842644 4.895403 4.994827 4.151202 39 H 3.343285 1.079623 6.517478 3.859897 2.142479 40 H 2.146512 3.859150 8.637891 1.078885 3.402913 41 H 3.828901 2.159415 8.837425 3.391493 1.079592 42 H 3.353146 4.695438 7.065724 4.017384 5.210512 43 H 7.544019 8.250229 2.210283 8.889652 9.512393 44 H 5.393262 4.648683 8.085243 5.858488 5.160903 45 H 9.206346 9.448690 2.733146 10.574241 10.794312 46 H 7.338010 6.552441 2.660211 8.576769 7.901044 47 H 11.206772 11.074435 4.640931 12.568371 12.452172 48 H 9.750043 8.750469 4.615133 10.960443 10.063466 21 22 23 24 25 21 C 0.000000 22 C 6.794296 0.000000 23 C 4.761454 8.800997 0.000000 24 C 7.896169 2.531850 9.738071 0.000000 25 C 2.087128 7.657134 5.202364 8.122369 0.000000 26 C 8.912049 3.017937 11.033322 1.399094 9.211225 27 C 8.140925 3.764918 9.692012 1.398718 8.031323 28 C 9.995281 4.397661 12.129704 2.417545 10.092000 29 C 9.311888 4.943819 10.918177 2.418290 9.023376 30 C 10.180747 5.202235 12.081983 2.792497 10.010063 31 C 11.435978 6.605465 13.346884 4.219194 11.123325 32 H 4.767362 4.221350 4.829377 5.677517 5.908337 33 H 3.238353 3.780922 6.088336 4.661790 3.880024 34 H 2.642349 4.406193 5.187508 5.937285 4.126708 35 H 6.316049 4.846366 5.701775 4.825975 6.494117 36 H 5.972493 5.788609 4.296798 6.344104 6.424787 37 H 6.863833 4.692763 5.909633 5.329512 7.510078 38 H 3.744432 5.590370 5.040450 5.599349 3.221511 39 H 4.668132 7.182931 3.363000 7.318858 4.213467 40 H 4.589899 8.502862 2.156405 9.959575 5.817653 41 H 5.635228 9.353975 2.137014 9.740742 5.274192 42 H 1.077115 6.822268 4.895850 8.238258 3.143541 43 H 7.510256 1.076282 9.768353 2.937915 8.440965 44 H 3.128000 8.504363 5.727432 8.732388 1.077059 45 H 9.000801 2.719396 11.276773 2.156605 9.518222 46 H 7.564380 4.027193 8.791869 2.139454 7.352795 47 H 10.826400 5.055564 13.115516 3.397027 10.980850 48 H 9.685486 5.882179 11.069334 3.398071 9.184560 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708802 3.708985 2.447013 2.446722 1.426698 32 H 6.798961 6.118210 8.060070 7.492605 8.367418 33 H 5.702859 5.015443 6.812556 6.246659 7.051489 34 H 6.926133 6.455706 8.163740 7.767707 8.539667 35 H 6.178024 4.575537 7.103502 5.757192 6.927188 36 H 7.653866 6.268806 8.694713 7.498281 8.630451 37 H 6.516986 5.459071 7.590376 6.699666 7.673564 38 H 6.893170 5.304351 7.759154 6.382692 7.540154 39 H 8.694828 6.926196 9.576343 7.996840 9.269788 40 H 11.122591 10.212818 12.353146 11.537406 12.547653 41 H 11.112820 9.388593 12.037274 10.458534 11.743520 42 H 9.189160 8.637058 10.351282 9.863113 10.662421 43 H 2.908372 4.307734 4.241359 5.305491 5.281464 44 H 9.824053 8.501877 10.603490 9.386243 10.405852 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369734 3.318821 0.000000 34 H 9.909642 2.561360 1.772647 0.000000 35 H 8.162637 3.051402 4.245837 4.686477 0.000000 36 H 9.899627 2.502525 4.719791 4.512960 1.770743 37 H 8.970897 2.478218 4.894754 4.821676 1.768294 38 H 8.712979 4.021778 2.544818 3.482210 3.454301 39 H 10.416269 4.278373 4.487961 4.651815 3.448691 40 H 13.900906 4.516144 6.118426 4.701626 6.456235 41 H 12.881472 5.765942 6.551649 6.204199 5.486974 42 H 11.963637 4.685913 3.630384 2.540570 6.708076 43 H 6.614388 5.154725 4.596219 5.166090 5.904499 44 H 11.431849 6.842611 4.767202 5.174685 7.102910 45 H 4.570296 6.834548 5.859214 6.894236 6.664308 46 H 4.584629 5.546048 4.577493 5.998517 3.685782 47 H 2.667699 8.937587 7.673794 8.976723 8.130977 48 H 2.667345 8.015181 6.766049 8.330104 5.952886 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935274 4.792656 0.000000 39 H 3.061481 4.608894 2.381229 0.000000 40 H 4.977969 6.181911 5.966545 4.938703 0.000000 41 H 4.436518 6.201557 4.705966 2.493339 4.286114 42 H 6.206978 6.988948 4.556933 5.337567 4.233708 43 H 6.830314 5.665799 6.565449 8.234392 9.341084 44 H 7.102104 8.264604 3.738405 4.569295 6.585289 45 H 7.989376 6.769394 7.382085 9.192565 11.158786 46 H 5.410882 4.803480 4.448943 5.924405 9.460409 47 H 9.689952 8.521305 8.766950 10.624885 13.251727 48 H 7.718219 7.075956 6.508014 7.980976 11.877221 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392852 7.468763 0.000000 44 H 5.468513 4.156261 9.291870 0.000000 45 H 11.550453 9.158625 2.244489 10.208167 0.000000 46 H 8.378187 8.119726 4.776440 7.795980 4.282052 47 H 13.082081 11.137571 4.688977 11.499930 2.448326 48 H 10.401966 10.321756 6.323696 9.439386 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900680 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4198288325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3800125040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3168. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1458 487. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003222 -0.000002052 2 9 0.000000399 -0.000003329 -0.000000854 3 9 0.000000125 0.000000002 -0.000000508 4 8 -0.000000220 0.000001392 0.000000620 5 7 -0.000000541 -0.000001732 0.000002935 6 7 0.000000339 0.000000215 -0.000001381 7 7 -0.000000600 0.000000046 0.000004124 8 7 -0.000000705 -0.000001941 0.000005331 9 7 -0.000000447 0.000004812 0.000000384 10 6 0.000000032 -0.000000321 0.000000023 11 6 0.000000422 -0.000000599 -0.000001835 12 6 -0.000000217 -0.000001793 0.000001345 13 6 0.000000023 -0.000000222 -0.000000168 14 6 0.000000604 0.000000989 -0.000003113 15 6 0.000000438 -0.000001051 -0.000001680 16 6 0.000000200 -0.000001776 -0.000000483 17 6 -0.000000111 0.000001405 0.000000170 18 6 0.000000285 -0.000000619 -0.000001363 19 6 0.000000322 -0.000001702 -0.000000654 20 6 -0.000000134 0.000001488 0.000000029 21 6 -0.000000732 -0.000003029 0.000003571 22 6 0.000000571 -0.000002565 -0.000001655 23 6 0.000000070 -0.000000053 -0.000000464 24 6 0.000000221 0.000000488 -0.000000967 25 6 -0.000001417 -0.000000910 0.000004897 26 6 0.000000185 -0.000000146 -0.000001029 27 6 -0.000000036 0.000002274 -0.000000598 28 6 0.000000056 0.000000876 -0.000000532 29 6 -0.000000296 0.000003445 -0.000000280 30 6 -0.000000182 0.000002734 -0.000000287 31 6 -0.000000077 0.000003978 -0.000000003 32 1 0.000000644 -0.000001823 -0.000002383 33 1 -0.000000250 -0.000001632 0.000001648 34 1 0.000000041 -0.000003175 0.000000778 35 1 0.000000422 0.000002203 -0.000002590 36 1 0.000000609 0.000001339 -0.000003186 37 1 0.000000906 0.000000728 -0.000004420 38 1 -0.000000509 0.000001417 0.000001903 39 1 -0.000000280 0.000002596 0.000000474 40 1 0.000000404 -0.000002926 -0.000001015 41 1 -0.000000237 0.000002758 0.000000237 42 1 -0.000000382 -0.000004184 0.000003086 43 1 0.000000600 -0.000003419 -0.000001696 44 1 -0.000001362 0.000000441 0.000006215 45 1 0.000000410 -0.000001586 -0.000001362 46 1 -0.000000056 0.000002869 -0.000000543 47 1 0.000000157 0.000000386 -0.000000719 48 1 -0.000000329 0.000004873 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000038 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= -3.77D-11 DEPred=-2.45D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.85518447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 0.00000 -0.00000 -0.00000 3.29433 R2 3.23205 0.00000 0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 0.00000 -0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 0.00000 -0.00000 -0.00000 2.53264 R5 2.65772 0.00000 0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00000 -0.00000 -0.00000 2.55151 R8 2.73090 -0.00000 0.00000 -0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 0.00000 0.00000 0.00000 0.00000 2.44764 R11 2.59988 -0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 0.00000 0.00000 2.49502 R13 2.49647 -0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83487 0.00000 0.00000 0.00000 0.00000 2.83487 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 -0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 0.00000 0.00000 2.62680 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 0.00000 -0.00000 -0.00000 2.60847 R30 2.62325 0.00000 0.00000 0.00000 0.00000 2.62325 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00000 0.00000 2.64319 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69607 0.00000 0.00000 0.00000 0.00000 2.69607 A1 1.56026 0.00000 0.00000 0.00000 0.00000 1.56026 A2 1.86452 -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 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.938131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746633 -1.564566 2.599838 2 9 0 -3.557519 -0.954956 1.730061 3 9 0 -6.923284 -0.957155 -1.512496 4 8 0 -0.782782 0.322831 -1.210384 5 7 0 -2.190300 1.985950 0.815403 6 7 0 1.565140 -1.041409 0.233791 7 7 0 -1.982448 2.729210 -0.292483 8 7 0 -3.806073 3.454701 0.810830 9 7 0 8.666797 0.761370 -1.745546 10 6 0 -1.503947 -0.181644 -0.113386 11 6 0 -0.863046 -1.543070 0.272753 12 6 0 -1.380794 0.813991 1.059561 13 6 0 -2.968590 -0.394120 -0.487055 14 6 0 -0.774476 -2.470799 -0.935636 15 6 0 0.493388 -1.361066 0.887092 16 6 0 -3.929600 -0.772988 0.443075 17 6 0 -3.407212 -0.213516 -1.795957 18 6 0 2.658288 -0.932646 1.062050 19 6 0 -5.260554 -0.968893 0.133989 20 6 0 -4.733968 -0.399602 -2.159407 21 6 0 -3.286092 2.421700 1.449395 22 6 0 2.398952 -1.179854 2.382894 23 6 0 -5.637171 -0.774495 -1.182759 24 6 0 3.955669 -0.572924 0.480650 25 6 0 -2.976466 3.597021 -0.247324 26 6 0 5.120961 -0.529043 1.253718 27 6 0 4.036771 -0.265044 -0.881351 28 6 0 6.332987 -0.185542 0.687573 29 6 0 5.244103 0.079080 -1.459184 30 6 0 6.400920 0.121015 -0.675740 31 6 0 7.650906 0.474455 -1.265724 32 1 0 -1.516428 -1.984728 1.025780 33 1 0 -0.338439 1.115712 1.144985 34 1 0 -1.705056 0.377085 1.998838 35 1 0 -0.101383 -2.047767 -1.676946 36 1 0 -1.756114 -2.607126 -1.386234 37 1 0 -0.393858 -3.444489 -0.632681 38 1 0 -1.026626 1.258991 -1.300822 39 1 0 -2.679439 0.074224 -2.539689 40 1 0 -5.971772 -1.258443 0.891830 41 1 0 -5.066957 -0.258623 -3.176640 42 1 0 -3.653551 1.968091 2.354597 43 1 0 3.073658 -1.158559 3.221166 44 1 0 -3.098451 4.356334 -1.001393 45 1 0 5.086126 -0.769524 2.306673 46 1 0 3.136941 -0.299070 -1.476887 47 1 0 7.227883 -0.155308 1.291828 48 1 0 5.297874 0.316024 -2.511865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433267 0.000000 3 F 8.723982 4.673602 0.000000 4 O 4.518758 4.240062 6.279761 0.000000 5 N 4.941250 3.369691 6.040043 2.975044 0.000000 6 N 2.557699 5.337409 8.666600 3.075635 4.858653 7 N 5.852342 4.488274 6.284073 2.841197 1.350203 8 N 7.008618 4.511301 5.880418 4.799396 2.183568 9 N 9.328523 12.824177 15.686244 9.474875 11.222059 10 C 3.786709 2.865914 5.650499 1.406407 2.456053 11 C 2.829638 3.119264 6.344832 2.384895 3.809207 12 C 3.543435 2.883900 6.361732 2.398230 1.445130 13 C 4.970083 2.361562 4.124093 2.411427 2.822564 14 C 3.954061 4.141141 6.358595 2.807120 4.993327 15 C 1.743285 4.157568 7.805651 2.977167 4.290669 16 C 5.210123 1.351995 3.580547 3.719840 3.282611 17 C 6.196998 3.606263 3.605012 2.741933 3.624600 18 C 2.533484 6.251639 9.921463 4.310586 5.664614 19 C 6.520854 2.334089 2.340026 4.850395 4.315308 20 C 7.351499 4.101269 2.349992 4.127278 4.583732 21 C 5.785905 3.399154 5.780885 4.212628 1.338873 22 C 1.710329 5.996359 10.105827 5.029229 5.791423 23 C 7.462252 3.583579 1.340215 4.976945 4.847023 24 C 3.971426 7.625941 11.066702 5.110273 6.665796 25 C 6.972071 4.996816 6.157804 4.057099 2.083985 26 C 4.692451 8.701972 12.365236 6.453811 7.744150 27 C 4.963108 8.060316 11.000008 4.866411 6.835376 28 C 6.063483 9.975014 13.459734 7.382064 8.796485 29 C 6.277298 9.418549 12.211550 6.036942 8.005015 30 C 6.748448 10.301267 13.393918 7.206397 8.916869 31 C 8.171240 11.689600 14.646414 8.435233 10.171778 32 H 2.788483 2.392174 6.060763 3.295981 4.032946 33 H 3.236954 3.872009 7.397240 2.524652 2.072518 34 H 3.184649 2.297432 6.429586 3.339557 2.055341 35 H 4.386740 4.974616 6.910486 2.510323 5.181337 36 H 4.820730 3.960558 5.425679 3.092401 5.111954 37 H 3.909476 4.667877 7.042323 3.831149 5.900324 38 H 5.131479 4.526946 6.302911 0.971615 2.522106 39 H 6.390488 4.478951 4.486545 2.329412 3.892377 40 H 6.938873 2.573587 2.603255 5.817675 4.983117 41 H 8.298856 5.180637 2.589067 4.749569 5.408297 42 H 5.648135 2.990564 5.848301 4.863875 2.123803 43 H 2.442527 6.799806 11.062865 6.058489 6.586721 44 H 7.925313 5.990108 6.566867 4.655657 3.121571 45 H 4.421452 8.664841 12.603460 6.928710 7.922304 46 H 4.892314 7.451878 10.081789 3.977689 6.233411 47 H 6.760436 10.823880 14.448623 8.405976 9.670271 48 H 7.097881 9.900874 12.327872 6.218382 8.362543 6 7 8 9 10 6 N 0.000000 7 N 5.203836 0.000000 8 N 7.028364 2.251498 0.000000 9 N 7.589553 10.926582 13.013899 0.000000 10 C 3.206091 2.955352 4.401927 10.343947 0.000000 11 C 2.479772 4.452519 5.824830 10.010088 1.553492 12 C 3.578118 2.420345 3.594050 10.431945 1.543457 13 C 4.636087 3.281086 4.147205 11.760152 1.526418 14 C 2.980691 5.377075 6.881298 10.012018 2.539380 15 C 1.295235 4.924583 6.456221 8.845345 2.526131 16 C 5.505272 4.074044 4.245451 12.876860 2.557954 17 C 5.434112 3.598613 4.517769 12.113407 2.540567 18 C 1.375796 6.064683 7.816642 6.845032 4.389744 19 C 6.826809 4.960224 4.705508 14.159716 3.846174 20 C 6.768905 4.565713 4.953680 13.457326 3.829719 21 C 6.083195 2.197313 1.321075 12.483424 3.520756 22 C 2.309340 6.452526 7.902710 7.752306 4.739246 23 C 7.345144 5.140578 5.021296 14.397191 4.310287 24 C 2.448478 6.838352 8.750738 5.378756 5.505759 25 C 6.509430 1.320305 1.352107 12.076885 4.057654 26 C 3.734519 7.966516 9.785617 4.820135 6.773409 27 C 2.820504 6.748579 8.843652 4.820529 5.594308 28 C 4.865264 8.865820 10.773445 3.501910 7.877759 29 C 4.201956 7.785077 9.922372 3.501764 6.885879 30 C 5.056011 8.788085 10.840021 2.586259 7.930622 31 C 6.448484 9.941461 12.018998 1.159561 9.250389 32 H 3.318607 4.916930 5.905596 10.905015 2.132830 33 H 3.017790 2.715226 4.196071 9.464407 2.150590 34 H 3.977650 3.295389 3.911183 11.033740 2.194109 35 H 2.727814 5.317391 7.084554 9.207439 2.809683 36 H 4.013312 5.451972 6.765734 10.959604 2.750762 37 H 3.219199 6.383879 7.831076 10.051029 3.485416 38 H 3.790004 2.022841 4.123777 9.716370 1.926985 39 H 5.191655 3.547489 4.891104 11.394731 2.708173 40 H 7.568696 5.763564 5.187537 15.010766 4.704404 41 H 7.498567 5.172978 5.592720 13.845736 4.699414 42 H 6.386677 3.221632 2.148601 13.040641 3.915750 43 H 3.348696 7.281805 8.626853 7.722536 5.747005 44 H 7.239502 2.096557 2.144254 12.324714 4.891242 45 H 4.094888 8.304306 9.957551 5.620082 7.044952 46 H 2.438861 6.064770 8.217657 5.637022 4.838467 47 H 5.828488 9.780628 11.619454 3.483735 8.844217 48 H 4.828515 7.984498 10.186925 3.483564 7.229463 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054170 0.000000 15 C 1.500150 2.876313 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839038 4.483951 17 C 3.538370 3.649126 1.392204 3.573063 4.871376 18 C 3.659973 4.400560 5.861015 4.259171 2.213808 19 C 4.437005 4.368970 2.443186 4.850228 5.816254 20 C 4.712426 4.803992 2.431739 4.633039 6.126240 21 C 4.793228 2.523263 3.432126 5.994425 5.376799 22 C 3.901955 4.473602 6.137140 4.769678 2.429287 23 C 5.049901 5.066363 2.783885 5.155999 6.497084 24 C 4.919798 5.544052 6.993839 5.289808 3.574039 25 C 5.581895 3.464011 3.998342 6.491607 6.157062 26 C 6.148080 6.641857 8.275828 6.581783 4.716048 27 C 5.193603 5.855038 7.017636 5.293052 4.109041 28 C 7.334702 7.787160 9.377771 7.640239 5.960083 29 C 6.551965 7.125548 8.283555 6.557384 5.490749 30 C 7.512258 8.002909 9.385557 7.633568 6.287920 31 C 8.883957 9.332408 10.683373 8.931436 7.696351 32 H 1.090422 2.802207 2.632010 2.152651 2.108921 33 H 2.846950 1.088502 3.443957 4.169193 2.625428 34 H 2.715759 1.085484 2.893258 4.193753 3.015014 35 H 2.153178 4.161132 3.517281 1.086992 2.720220 36 H 2.163798 4.222182 2.678809 1.088685 3.432336 37 H 2.157624 4.687470 3.994396 1.088450 2.727190 38 H 3.217832 2.427935 2.676979 3.756099 3.736591 39 H 3.718165 3.897221 2.125150 3.560760 4.885664 40 H 5.153965 5.039861 3.415769 5.641039 6.465976 41 H 5.587574 5.716966 3.413997 5.323647 6.974721 42 H 4.944618 2.859107 3.758217 6.230445 5.516699 43 H 4.933420 5.329694 7.130500 5.814561 3.485213 44 H 6.436105 4.443655 4.779982 7.212138 7.011159 45 H 6.334655 6.773763 8.533715 6.910395 4.843385 46 H 4.539677 5.299283 6.185976 4.506500 3.701972 47 H 8.272093 8.666188 10.353237 8.623273 6.853545 48 H 7.011937 7.589971 8.540409 6.864715 6.119528 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618829 6.743564 0.000000 19 C 1.380345 2.780317 7.973122 0.000000 20 C 2.749425 1.388166 8.081298 2.420960 0.000000 21 C 3.410691 4.182265 6.836470 4.138226 4.804118 22 C 6.631668 7.218598 1.368574 7.985619 8.492340 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887896 7.715189 1.466500 9.231237 9.083487 25 C 4.525714 4.135697 7.347298 5.119573 4.766327 26 C 9.090067 9.062550 2.502876 10.450987 10.430043 27 C 8.091674 7.500137 2.474412 9.379050 8.864389 28 C 10.282295 10.051875 3.768529 11.633155 11.429288 29 C 9.407521 8.662811 3.750553 10.676342 10.014058 30 C 10.429316 9.877563 4.258804 11.740253 11.245357 31 C 11.772181 11.092179 5.685482 13.067068 12.447801 32 H 2.762474 3.830726 4.305397 3.980665 4.796937 33 H 4.117803 4.453466 3.630843 5.440120 5.704021 34 H 2.948163 4.200788 4.650994 4.234488 5.202745 35 H 4.557938 3.782479 4.044920 5.573195 4.940654 36 H 3.381490 2.936558 5.318357 4.156439 3.786631 37 H 4.560224 4.568666 4.300821 5.513718 5.517135 38 H 3.949351 2.842644 4.895410 4.994827 4.151203 39 H 3.343285 1.079623 6.517488 3.859897 2.142479 40 H 2.146512 3.859150 8.637885 1.078885 3.402912 41 H 3.828901 2.159415 8.837433 3.391493 1.079592 42 H 3.353153 4.695443 7.065711 4.017391 5.210518 43 H 7.544010 8.250231 2.210283 8.889642 9.512392 44 H 5.393259 4.648677 8.085243 5.858483 5.160896 45 H 9.206320 9.448678 2.733147 10.574219 10.794302 46 H 7.338041 6.552485 2.660212 8.576800 7.901085 47 H 11.206754 11.074432 4.640932 12.568356 12.452172 48 H 9.750072 8.750512 4.615134 10.960472 10.063508 21 22 23 24 25 21 C 0.000000 22 C 6.794287 0.000000 23 C 4.761457 8.800993 0.000000 24 C 7.896159 2.531850 9.738077 0.000000 25 C 2.087128 7.657134 5.202359 8.122369 0.000000 26 C 8.911998 3.017934 11.033317 1.399095 9.211181 27 C 8.140963 3.764920 9.692035 1.398718 8.031378 28 C 9.995237 4.397659 12.129704 2.417545 10.091964 29 C 9.311924 4.943821 10.918202 2.418290 9.023429 30 C 10.180744 5.202235 12.081997 2.792497 10.010071 31 C 11.435977 6.605466 13.346901 4.219195 11.123336 32 H 4.767365 4.221348 4.829372 5.677517 5.908335 33 H 3.238352 3.780920 6.088336 4.661780 3.880026 34 H 2.642349 4.406182 5.187507 5.937274 4.126707 35 H 6.316052 4.846364 5.701789 4.825977 6.494116 36 H 5.972496 5.788610 4.296806 6.344107 6.424781 37 H 6.863834 4.692766 5.909635 5.329519 7.510075 38 H 3.744432 5.590378 5.040450 5.599359 3.221508 39 H 4.668133 7.182938 3.363000 7.318873 4.213461 40 H 4.589903 8.502851 2.156405 9.959573 5.817650 41 H 5.635230 9.353977 2.137014 9.740756 5.274185 42 H 1.077115 6.822255 4.895857 8.238244 3.143541 43 H 7.510249 1.076282 9.768348 2.937915 8.440969 44 H 3.128000 8.504365 5.727426 8.732390 1.077059 45 H 9.000714 2.719391 11.276758 2.156605 9.518141 46 H 7.564460 4.027197 8.791904 2.139454 7.352896 47 H 10.826331 5.055561 13.115510 3.397028 10.980787 48 H 9.685552 5.882182 11.069371 3.398071 9.184649 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798963 6.118209 8.060073 7.492605 8.367420 33 H 5.702814 5.015475 6.812519 6.246686 7.051484 34 H 6.926094 6.455726 8.163707 7.767724 8.539660 35 H 6.178041 4.575521 7.103517 5.757180 6.927191 36 H 7.653883 6.268793 8.694728 7.498271 8.630455 37 H 6.517020 5.459046 7.590406 6.699646 7.673570 38 H 6.893154 5.304398 7.759143 6.382736 7.540170 39 H 8.694832 6.926230 9.576352 7.996877 9.269812 40 H 11.122577 10.212832 12.353135 11.537421 12.547657 41 H 11.112825 9.388624 12.037285 10.458569 11.743544 42 H 9.189107 8.637089 10.351235 9.863141 10.662412 43 H 2.908366 4.307738 4.241355 5.305493 5.281464 44 H 9.824010 8.501937 10.603455 9.386303 10.405865 45 H 1.080629 3.393986 2.125367 3.863517 3.378836 46 H 3.383109 1.079591 3.861669 2.140898 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764148 0.000000 33 H 8.369729 3.318824 0.000000 34 H 9.909636 2.561364 1.772647 0.000000 35 H 8.162640 3.051402 4.245832 4.686477 0.000000 36 H 9.899631 2.502527 4.719787 4.512963 1.770743 37 H 8.970903 2.478216 4.894752 4.821676 1.768294 38 H 8.712996 4.021778 2.544819 3.482210 3.454301 39 H 10.416295 4.278370 4.487962 4.651814 3.448702 40 H 13.900912 4.516141 6.118426 4.701626 6.456246 41 H 12.881501 5.765937 6.551650 6.204198 5.486989 42 H 11.963630 4.685918 3.630383 2.540570 6.708081 43 H 6.614387 5.154722 4.596221 5.166082 5.904497 44 H 11.431865 6.842609 4.767204 5.174684 7.102908 45 H 4.570296 6.834554 5.859142 6.894174 6.664336 46 H 4.584629 5.546045 4.577563 5.998565 3.685743 47 H 2.667700 8.937590 7.673740 8.976676 8.131000 48 H 2.667345 8.015179 6.766098 8.330138 5.952862 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935265 4.792654 0.000000 39 H 3.061475 4.608894 2.381229 0.000000 40 H 4.977981 6.181914 5.966546 4.938703 0.000000 41 H 4.436519 6.201558 4.705966 2.493339 4.286114 42 H 6.206988 6.988952 4.556934 5.337571 4.233716 43 H 6.830313 5.665799 6.565460 8.234400 9.341070 44 H 7.102095 8.264600 3.738402 4.569288 6.585286 45 H 7.989405 6.769451 7.382048 9.192559 11.158760 46 H 5.410852 4.803424 4.449027 5.924455 9.460437 47 H 9.689975 8.521348 8.766926 10.624887 13.251709 48 H 7.718199 7.075917 6.508081 7.981025 11.877247 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392855 7.468750 0.000000 44 H 5.468505 4.156261 9.291877 0.000000 45 H 11.550448 9.158537 2.244476 10.208086 0.000000 46 H 8.378230 8.119795 4.776445 7.796088 4.282053 47 H 13.082086 11.137500 4.688970 11.499867 2.448325 48 H 10.402013 10.321811 6.323700 9.439486 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473692 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900686 0.0620356 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4195467000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3797303774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2961 2559. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 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 0.000000714 -0.000003281 -0.000001951 2 9 0.000000422 -0.000003372 -0.000000739 3 9 0.000000095 0.000000002 -0.000000551 4 8 -0.000000249 0.000001364 0.000000643 5 7 -0.000000441 -0.000001722 0.000003039 6 7 0.000000238 0.000000069 -0.000001412 7 7 -0.000001258 -0.000000556 0.000003736 8 7 -0.000001336 -0.000002490 0.000004650 9 7 -0.000000409 0.000004850 0.000000387 10 6 -0.000000038 -0.000000241 0.000000068 11 6 0.000000477 -0.000000671 -0.000001865 12 6 -0.000000119 -0.000001851 0.000001313 13 6 0.000000092 -0.000000216 -0.000000082 14 6 0.000000598 0.000001083 -0.000003047 15 6 0.000000418 -0.000001016 -0.000001797 16 6 0.000000285 -0.000001666 -0.000000704 17 6 -0.000000148 0.000001396 0.000000138 18 6 0.000000441 -0.000000657 -0.000001301 19 6 0.000000150 -0.000001724 -0.000000760 20 6 -0.000000062 0.000001512 0.000000016 21 6 -0.000000400 -0.000002725 0.000003725 22 6 0.000000468 -0.000002440 -0.000001708 23 6 0.000000137 -0.000000087 -0.000000264 24 6 0.000000096 0.000000487 -0.000001032 25 6 -0.000000622 -0.000000000 0.000005623 26 6 0.000000257 -0.000000185 -0.000001048 27 6 -0.000000023 0.000002339 -0.000000506 28 6 0.000000146 0.000000935 -0.000000816 29 6 -0.000000123 0.000003490 -0.000000223 30 6 -0.000000138 0.000002741 -0.000000174 31 6 -0.000000312 0.000003854 0.000000070 32 1 0.000000646 -0.000001823 -0.000002381 33 1 -0.000000250 -0.000001633 0.000001645 34 1 0.000000054 -0.000003137 0.000000795 35 1 0.000000416 0.000002191 -0.000002589 36 1 0.000000596 0.000001326 -0.000003193 37 1 0.000000922 0.000000707 -0.000004427 38 1 -0.000000506 0.000001446 0.000001892 39 1 -0.000000277 0.000002607 0.000000463 40 1 0.000000437 -0.000002924 -0.000001010 41 1 -0.000000236 0.000002757 0.000000240 42 1 -0.000000404 -0.000004238 0.000003103 43 1 0.000000587 -0.000003412 -0.000001676 44 1 -0.000001412 0.000000406 0.000006223 45 1 0.000000393 -0.000001621 -0.000001316 46 1 -0.000000085 0.000002887 -0.000000558 47 1 0.000000109 0.000000348 -0.000000736 48 1 -0.000000346 0.000004889 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000051 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= 1.77D-11 DEPred=-1.94D-11 R=-9.15D-01 Trust test=-9.15D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.69143260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48915795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 0.00000 0.00000 0.00000 0.00000 3.29433 R2 3.23205 -0.00000 0.00000 0.00000 0.00000 3.23205 R3 2.55490 0.00000 0.00000 0.00000 0.00000 2.55490 R4 2.53264 0.00000 0.00000 0.00000 0.00000 2.53264 R5 2.65772 -0.00000 0.00000 0.00000 0.00000 2.65772 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55151 -0.00000 0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 0.00000 0.00000 0.00000 2.73090 R9 2.53010 0.00000 0.00000 -0.00000 -0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 -0.00000 2.44764 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59988 R12 2.49502 -0.00000 0.00000 -0.00000 -0.00000 2.49502 R13 2.49647 0.00000 0.00000 0.00000 0.00000 2.49647 R14 2.55511 -0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 -0.00000 0.00000 -0.00000 -0.00000 2.19125 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93568 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 -0.00000 2.83487 R21 2.06060 -0.00000 0.00000 0.00000 0.00000 2.06060 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00000 -0.00000 2.05127 R24 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 -0.00000 2.62325 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 -0.00000 0.00000 -0.00000 -0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64373 -0.00000 0.00000 -0.00000 -0.00000 2.64373 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 0.00000 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-3.13957 D102 0.00743 0.00000 0.00000 0.00001 0.00001 0.00744 D103 0.00231 -0.00000 0.00000 0.00000 0.00000 0.00232 D104 -3.13386 0.00000 0.00000 0.00001 0.00001 -3.13386 D105 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D106 0.00045 0.00000 0.00000 -0.00000 -0.00000 0.00045 D107 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00147 D108 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D109 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13454 0.00000 0.00000 -0.00000 -0.00000 3.13454 D112 -0.00414 -0.00000 0.00000 -0.00000 -0.00000 -0.00414 D113 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D114 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D115 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D120 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.652159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564554 2.599851 2 9 0 -3.557524 -0.954949 1.730063 3 9 0 -6.923277 -0.957165 -1.512508 4 8 0 -0.782778 0.322826 -1.210378 5 7 0 -2.190305 1.985954 0.815396 6 7 0 1.565140 -1.041409 0.233800 7 7 0 -1.982447 2.729210 -0.292491 8 7 0 -3.806082 3.454700 0.810805 9 7 0 8.666788 0.761375 -1.745559 10 6 0 -1.503946 -0.181644 -0.113380 11 6 0 -0.863045 -1.543068 0.272767 12 6 0 -1.380798 0.813997 1.059562 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774476 -2.470804 -0.935616 15 6 0 0.493389 -1.361061 0.887104 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407204 -0.213524 -1.795958 18 6 0 2.658290 -0.932644 1.062057 19 6 0 -5.260553 -0.968894 0.133984 20 6 0 -4.733958 -0.399614 -2.159412 21 6 0 -3.286102 2.421703 1.449379 22 6 0 2.398956 -1.179844 2.382903 23 6 0 -5.637165 -0.774503 -1.182766 24 6 0 3.955669 -0.572924 0.480652 25 6 0 -2.976462 3.597024 -0.247338 26 6 0 5.120974 -0.529098 1.253704 27 6 0 4.036756 -0.264990 -0.881337 28 6 0 6.332998 -0.185596 0.687555 29 6 0 5.244086 0.079136 -1.459174 30 6 0 6.400915 0.121017 -0.675746 31 6 0 7.650899 0.474457 -1.265734 32 1 0 -1.516427 -1.984722 1.025797 33 1 0 -0.338444 1.115720 1.144988 34 1 0 -1.705062 0.377096 1.998841 35 1 0 -0.101385 -2.047775 -1.676930 36 1 0 -1.756114 -2.607135 -1.386212 37 1 0 -0.393856 -3.444492 -0.632656 38 1 0 -1.026621 1.258987 -1.300821 39 1 0 -2.679428 0.074213 -2.539689 40 1 0 -5.971774 -1.258441 0.891824 41 1 0 -5.066944 -0.258639 -3.176647 42 1 0 -3.653568 1.968094 2.354578 43 1 0 3.073663 -1.158541 3.221174 44 1 0 -3.098443 4.356335 -1.001410 45 1 0 5.086150 -0.769626 2.306649 46 1 0 3.136916 -0.298975 -1.476861 47 1 0 7.227903 -0.155406 1.291797 48 1 0 5.297845 0.316123 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666597 3.075631 4.858657 7 N 5.852346 4.488275 6.284075 2.841198 1.350203 8 N 7.008626 4.511298 5.880411 4.799394 2.183568 9 N 9.328522 12.824177 15.686229 9.474863 11.222056 10 C 3.786711 2.865914 5.650499 1.406407 2.456052 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883900 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290672 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251646 9.921462 4.310581 5.664621 19 C 6.520862 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583731 21 C 5.785914 3.399151 5.780879 4.212626 1.338873 22 C 1.710330 5.996369 10.105831 5.029226 5.791431 23 C 7.462259 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625946 11.066697 5.110267 6.665801 25 C 6.972076 4.996819 6.157810 4.057101 2.083985 26 C 4.692452 8.701988 12.365239 6.453817 7.744185 27 C 4.963106 8.060307 10.999991 4.866385 6.835345 28 C 6.063484 9.975027 13.459733 7.382066 8.796514 29 C 6.277297 9.418541 12.211531 6.036917 8.004986 30 C 6.748448 10.301269 13.393907 7.206386 8.916869 31 C 8.171240 11.689601 14.646400 8.435222 10.171776 32 H 2.788485 2.392175 6.060766 3.295982 4.032945 33 H 3.236957 3.872010 7.397240 2.524651 2.072518 34 H 3.184658 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974612 6.910476 2.510323 5.181336 36 H 4.820730 3.960551 5.425673 3.092406 5.111954 37 H 3.909474 4.667876 7.042320 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892376 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408295 42 H 5.648147 2.990556 5.848289 4.863872 2.123803 43 H 2.442527 6.799817 11.062870 6.058485 6.586727 44 H 7.925317 5.990111 6.566875 4.655660 3.121571 45 H 4.421454 8.664866 12.603470 6.928726 7.922364 46 H 4.892311 7.451858 10.081764 3.977643 6.233348 47 H 6.760438 10.823899 14.448628 8.405986 9.670317 48 H 7.097880 9.900858 12.327845 6.218347 8.362492 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589552 10.926573 13.013896 0.000000 10 C 3.206091 2.955353 4.401925 10.343941 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578123 2.420345 3.594050 10.431944 1.543457 13 C 4.636085 3.281087 4.147200 11.760142 1.526418 14 C 2.980689 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924584 6.456224 8.845343 2.526131 16 C 5.505272 4.074045 4.245446 12.876854 2.557954 17 C 5.434107 3.598615 4.517763 12.113391 2.540567 18 C 1.375796 6.064686 7.816650 6.845031 4.389745 19 C 6.826808 4.960225 4.705503 14.159708 3.846174 20 C 6.768900 4.565714 4.953673 13.457309 3.829718 21 C 6.083200 2.197313 1.321075 12.483424 3.520754 22 C 2.309340 6.452529 7.902720 7.752306 4.739248 23 C 7.345141 5.140579 5.021290 14.397178 4.310287 24 C 2.448478 6.838352 8.750745 5.378755 5.505758 25 C 6.509432 1.320305 1.352107 12.076872 4.057657 26 C 3.734517 7.966548 9.785659 4.820134 6.773419 27 C 2.820505 6.748539 8.843616 4.820528 5.594290 28 C 4.865263 8.865845 10.773481 3.501909 7.877766 29 C 4.201955 7.785039 9.922338 3.501764 6.885863 30 C 5.056010 8.788078 10.840022 2.586259 7.930617 31 C 6.448482 9.941453 12.018997 1.159561 9.250383 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017797 2.715225 4.196072 9.464408 2.150590 34 H 3.977656 3.295388 3.911184 11.033743 2.194109 35 H 2.727813 5.317392 7.084549 9.207436 2.809682 36 H 4.013311 5.451975 6.765730 10.959602 2.750763 37 H 3.219195 6.383880 7.831073 10.051026 3.485416 38 H 3.790001 2.022842 4.123776 9.716356 1.926985 39 H 5.191648 3.547491 4.891099 11.394711 2.708173 40 H 7.568696 5.763565 5.187531 15.010760 4.704403 41 H 7.498561 5.172980 5.592713 13.845715 4.699414 42 H 6.386683 3.221632 2.148601 13.040646 3.915746 43 H 3.348696 7.281806 8.626863 7.722536 5.747006 44 H 7.239503 2.096557 2.144253 12.324697 4.891245 45 H 4.094885 8.304363 9.957624 5.620082 7.044972 46 H 2.438863 6.064694 8.217586 5.637022 4.838434 47 H 5.828486 9.780671 11.619511 3.483735 8.844230 48 H 4.828515 7.984434 10.186863 3.483564 7.229438 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400567 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850223 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544057 6.993836 5.289805 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157064 26 C 6.148078 6.641884 8.275835 6.581768 4.716047 27 C 5.193602 5.855015 7.017618 5.293063 4.109040 28 C 7.334700 7.787183 9.377775 7.640226 5.960082 29 C 6.551963 7.125528 8.283537 6.557393 5.490748 30 C 7.512255 8.002910 9.385550 7.633565 6.287919 31 C 8.883955 9.332408 10.683364 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758209 6.230438 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334652 6.773810 8.533731 6.910371 4.843383 46 H 4.539676 5.299235 6.185947 4.506526 3.701972 47 H 8.272090 8.666222 10.353246 8.623254 6.853544 48 H 7.011935 7.589935 8.540382 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410686 4.182260 6.836479 4.138221 4.804112 22 C 6.631674 7.218597 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715182 1.466500 9.231236 9.083479 25 C 4.525719 4.135703 7.347302 5.119578 4.766333 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091661 7.500115 2.474411 9.379037 8.864369 28 C 10.282302 10.051873 3.768529 11.633161 11.429285 29 C 9.407507 8.662788 3.750553 10.676328 10.014036 30 C 10.429313 9.877551 4.258803 11.740248 11.245343 31 C 11.772176 11.092165 5.685481 13.067061 12.447785 32 H 2.762476 3.830728 4.305397 3.980668 4.796940 33 H 4.117803 4.453465 3.630852 5.440120 5.704020 34 H 2.948164 4.200788 4.651003 4.234489 5.202745 35 H 4.557932 3.782471 4.044919 5.573187 4.940644 36 H 3.381484 2.936557 5.318355 4.156432 3.786628 37 H 4.560222 4.568664 4.300816 5.513716 5.517133 38 H 3.949351 2.842644 4.895406 4.994828 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353143 4.695434 7.065723 4.017380 5.210508 43 H 7.544017 8.250231 2.210283 8.889650 9.512394 44 H 5.393264 4.648683 8.085244 5.858490 5.160904 45 H 9.206339 9.448688 2.733146 10.574235 10.794311 46 H 7.338017 6.552453 2.660211 8.576777 7.901055 47 H 11.206767 11.074436 4.640932 12.568367 12.452173 48 H 9.750050 8.750480 4.615133 10.960450 10.063477 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761451 8.800997 0.000000 24 C 7.896167 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202366 8.122369 0.000000 26 C 8.912038 3.017937 11.033321 1.399095 9.211215 27 C 8.140934 3.764918 9.692018 1.398718 8.031335 28 C 9.995272 4.397661 12.129704 2.417545 10.091991 29 C 9.311896 4.943819 10.918184 2.418290 9.023386 30 C 10.180747 5.202235 12.081987 2.792497 10.010063 31 C 11.435978 6.605465 13.346889 4.219194 11.123326 32 H 4.767362 4.221349 4.829375 5.677517 5.908338 33 H 3.238353 3.780926 6.088336 4.661787 3.880024 34 H 2.642350 4.406192 5.187508 5.937282 4.126708 35 H 6.316048 4.846364 5.701779 4.825974 6.494117 36 H 5.972491 5.788609 4.296800 6.344104 6.424786 37 H 6.863832 4.692762 5.909633 5.329514 7.510078 38 H 3.744431 5.590375 5.040450 5.599353 3.221510 39 H 4.668128 7.182935 3.363000 7.318863 4.213466 40 H 4.589898 8.502859 2.156405 9.959574 5.817656 41 H 5.635224 9.353976 2.137014 9.740747 5.274192 42 H 1.077115 6.822270 4.895845 8.238256 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440971 44 H 3.128000 8.504367 5.727434 8.732388 1.077059 45 H 9.000783 2.719394 11.276770 2.156605 9.518204 46 H 7.564398 4.027194 8.791878 2.139454 7.352818 47 H 10.826385 5.055563 13.115515 3.397027 10.980835 48 H 9.685500 5.882180 11.069344 3.398071 9.184578 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702849 5.015449 6.812547 6.246664 7.051487 34 H 6.926123 6.455709 8.163731 7.767710 8.539664 35 H 6.178027 4.575533 7.103505 5.757189 6.927188 36 H 7.653870 6.268803 8.694717 7.498278 8.630452 37 H 6.516994 5.459065 7.590383 6.699662 7.673566 38 H 6.893168 5.304362 7.759152 6.382702 7.540158 39 H 8.694831 6.926205 9.576347 7.996850 9.269796 40 H 11.122587 10.212821 12.353142 11.537409 12.547654 41 H 11.112822 9.388602 12.037278 10.458544 11.743527 42 H 9.189150 8.637066 10.351273 9.863119 10.662420 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824043 8.501890 10.603482 9.386255 10.405854 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369731 3.318823 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899628 2.502526 4.719790 4.512962 1.770743 37 H 8.970899 2.478217 4.894754 4.821677 1.768294 38 H 8.712983 4.021779 2.544818 3.482210 3.454301 39 H 10.416277 4.278372 4.487961 4.651815 3.448695 40 H 13.900907 4.516142 6.118426 4.701627 6.456238 41 H 12.881481 5.765940 6.551649 6.204199 5.486979 42 H 11.963636 4.685913 3.630386 2.540571 6.708075 43 H 6.614388 5.154724 4.596225 5.166091 5.904497 44 H 11.431851 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834550 5.859198 6.894221 6.664314 46 H 4.584629 5.546047 4.577508 5.998527 3.685773 47 H 2.667699 8.937588 7.673781 8.976711 8.130982 48 H 2.667345 8.015180 6.766058 8.330110 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061478 4.608893 2.381230 0.000000 40 H 4.977972 6.181911 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206977 6.988947 4.556932 5.337563 4.233705 43 H 6.830313 5.665797 6.565455 8.234396 9.341080 44 H 7.102101 8.264604 3.738404 4.569294 6.585292 45 H 7.989383 6.769408 7.382078 9.192565 11.158779 46 H 5.410874 4.803468 4.448963 5.924418 9.460416 47 H 9.689958 8.521315 8.766946 10.624887 13.251722 48 H 7.718214 7.075948 6.508029 7.980989 11.877227 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468767 0.000000 44 H 5.468514 4.156261 9.291877 0.000000 45 H 11.550453 9.158607 2.244486 10.208149 0.000000 46 H 8.378199 8.119741 4.776441 7.796004 4.282053 47 H 13.082084 11.137557 4.688975 11.499915 2.448326 48 H 10.401979 10.321768 6.323697 9.439407 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4197011065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3798847798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15144.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2430 945. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55906555 A.U. after 3 cycles NFock= 3 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 0.000000518 -0.000003172 -0.000002022 2 9 0.000000386 -0.000003315 -0.000000917 3 9 0.000000155 0.000000006 -0.000000501 4 8 -0.000000177 0.000001370 0.000000627 5 7 -0.000000705 -0.000001746 0.000002985 6 7 0.000000243 0.000000219 -0.000001272 7 7 -0.000000230 0.000000411 0.000004051 8 7 -0.000000296 -0.000001844 0.000005708 9 7 -0.000000313 0.000004836 0.000000323 10 6 0.000000096 -0.000000348 -0.000000049 11 6 0.000000447 -0.000000583 -0.000001796 12 6 -0.000000136 -0.000001907 0.000001356 13 6 0.000000016 -0.000000203 -0.000000133 14 6 0.000000624 0.000000968 -0.000003144 15 6 0.000000622 -0.000001111 -0.000001795 16 6 0.000000181 -0.000001826 -0.000000306 17 6 -0.000000175 0.000001413 0.000000058 18 6 0.000000193 -0.000000619 -0.000001545 19 6 0.000000341 -0.000001700 -0.000000651 20 6 -0.000000129 0.000001493 0.000000037 21 6 -0.000001091 -0.000002985 0.000003523 22 6 0.000000606 -0.000002578 -0.000001587 23 6 0.000000034 -0.000000041 -0.000000537 24 6 0.000000284 0.000000531 -0.000000934 25 6 -0.000001807 -0.000001320 0.000004653 26 6 0.000000217 -0.000000194 -0.000001007 27 6 0.000000004 0.000002343 -0.000000671 28 6 0.000000039 0.000000947 -0.000000683 29 6 -0.000000105 0.000003409 -0.000000164 30 6 -0.000000004 0.000002798 -0.000000475 31 6 -0.000000596 0.000003847 0.000000250 32 1 0.000000621 -0.000001795 -0.000002373 33 1 -0.000000233 -0.000001614 0.000001649 34 1 0.000000009 -0.000003200 0.000000797 35 1 0.000000410 0.000002200 -0.000002575 36 1 0.000000600 0.000001336 -0.000003185 37 1 0.000000901 0.000000745 -0.000004421 38 1 -0.000000523 0.000001431 0.000001922 39 1 -0.000000263 0.000002600 0.000000478 40 1 0.000000404 -0.000002930 -0.000001007 41 1 -0.000000234 0.000002760 0.000000252 42 1 -0.000000349 -0.000004170 0.000003017 43 1 0.000000628 -0.000003408 -0.000001658 44 1 -0.000001328 0.000000444 0.000006218 45 1 0.000000399 -0.000001566 -0.000001369 46 1 -0.000000065 0.000002833 -0.000000534 47 1 0.000000140 0.000000401 -0.000000692 48 1 -0.000000355 0.000004836 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000086 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= 9.09D-13 DEPred=-1.65D-11 R=-5.50D-02 Trust test=-5.50D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00149 0.00296 0.00358 0.00380 0.00633 Eigenvalues --- 0.00874 0.00986 0.01325 0.01498 0.01606 Eigenvalues --- 0.01801 0.01875 0.01969 0.02122 0.02128 Eigenvalues --- 0.02181 0.02189 0.02205 0.02231 0.02237 Eigenvalues --- 0.02244 0.02246 0.02257 0.02286 0.02301 Eigenvalues --- 0.02305 0.02317 0.02322 0.02335 0.02515 Eigenvalues --- 0.02549 0.02655 0.02890 0.03288 0.04073 Eigenvalues --- 0.04921 0.05027 0.05199 0.05553 0.05673 Eigenvalues --- 0.05742 0.05797 0.06019 0.06615 0.06680 Eigenvalues --- 0.07633 0.08331 0.08518 0.09338 0.12585 Eigenvalues --- 0.14750 0.15307 0.15478 0.15987 0.15994 Eigenvalues --- 0.16001 0.16004 0.16007 0.16014 0.16020 Eigenvalues --- 0.16034 0.16075 0.16102 0.16581 0.17473 Eigenvalues --- 0.18265 0.20296 0.20552 0.21932 0.22151 Eigenvalues --- 0.22606 0.22819 0.23093 0.24043 0.24120 Eigenvalues --- 0.24312 0.24759 0.24783 0.24973 0.25060 Eigenvalues --- 0.25243 0.25879 0.27039 0.27122 0.27958 Eigenvalues --- 0.28577 0.29542 0.30115 0.30728 0.32544 Eigenvalues --- 0.33320 0.33871 0.34306 0.34933 0.35015 Eigenvalues --- 0.35061 0.35125 0.35302 0.35616 0.35909 Eigenvalues --- 0.35945 0.35953 0.35988 0.36026 0.36071 Eigenvalues --- 0.36155 0.36375 0.36528 0.36590 0.37068 Eigenvalues --- 0.37501 0.41841 0.42882 0.43042 0.43353 Eigenvalues --- 0.43736 0.44856 0.45617 0.46450 0.47060 Eigenvalues --- 0.47224 0.47528 0.48076 0.48308 0.48467 Eigenvalues --- 0.48808 0.50028 0.50608 0.50865 0.52789 Eigenvalues --- 0.53506 0.53788 0.55963 0.57135 0.61971 Eigenvalues --- 0.65421 0.66421 1.28845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.78675702D-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: 0.30631 0.69369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29433 -0.00000 -0.00000 0.00000 -0.00000 3.29433 R2 3.23205 0.00000 -0.00000 -0.00000 -0.00000 3.23205 R3 2.55490 -0.00000 -0.00000 0.00000 -0.00000 2.55490 R4 2.53264 -0.00000 -0.00000 0.00000 -0.00000 2.53264 R5 2.65772 0.00000 -0.00000 -0.00000 -0.00000 2.65772 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 0.00000 -0.00000 0.00000 0.00000 2.55151 R8 2.73090 0.00000 -0.00000 0.00000 -0.00000 2.73090 R9 2.53010 0.00000 0.00000 0.00000 0.00000 2.53010 R10 2.44764 -0.00000 0.00000 -0.00000 0.00000 2.44764 R11 2.59988 -0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49502 0.00000 0.00000 -0.00000 0.00000 2.49502 R13 2.49647 -0.00000 -0.00000 -0.00000 -0.00000 2.49647 R14 2.55511 0.00000 0.00000 -0.00000 -0.00000 2.55511 R15 2.19125 0.00000 0.00000 0.00000 0.00000 2.19125 R16 2.93568 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83487 -0.00000 0.00000 -0.00000 0.00000 2.83487 R21 2.06060 0.00000 -0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05127 0.00000 0.00000 0.00000 0.00000 2.05127 R24 2.62680 0.00000 0.00000 -0.00000 0.00000 2.62680 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60847 -0.00000 -0.00000 0.00000 -0.00000 2.60847 R30 2.62325 -0.00000 0.00000 -0.00000 0.00000 2.62325 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64391 -0.00000 0.00000 0.00000 0.00000 2.64391 R41 2.64319 0.00000 0.00000 -0.00000 0.00000 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64373 0.00000 0.00000 -0.00000 0.00000 2.64373 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69607 -0.00000 0.00000 -0.00000 -0.00000 2.69607 A1 1.56026 -0.00000 0.00000 -0.00000 -0.00000 1.56026 A2 1.86452 -0.00000 -0.00000 0.00000 -0.00000 1.86452 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91280 0.00000 0.00000 -0.00000 0.00000 1.91280 A5 2.26842 -0.00000 -0.00000 0.00000 -0.00000 2.26842 A6 1.95338 -0.00000 -0.00000 0.00000 -0.00000 1.95338 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79167 0.00000 0.00000 0.00000 0.00000 1.79167 A9 1.87201 0.00000 -0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92944 -0.00000 0.00000 0.00000 0.00000 1.92944 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91210 0.00000 0.00000 0.00000 0.00000 1.91210 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93092 A15 1.93895 0.00000 0.00000 -0.00000 0.00000 1.93895 A16 1.94819 -0.00000 0.00000 -0.00000 0.00000 1.94819 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92363 0.00000 0.00000 0.00000 0.00000 1.92363 A19 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A20 1.88402 0.00000 -0.00000 0.00000 -0.00000 1.88402 A21 1.92841 0.00000 0.00000 -0.00000 0.00000 1.92841 A22 1.90168 -0.00000 0.00000 -0.00000 0.00000 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89110 -0.00000 -0.00000 0.00000 0.00000 1.89110 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00000 1.90680 A27 2.13827 0.00000 -0.00000 0.00000 -0.00000 2.13827 A28 2.11111 -0.00000 -0.00000 0.00000 0.00000 2.11111 A29 2.03380 0.00000 0.00000 -0.00000 0.00000 2.03380 A30 1.91705 -0.00000 -0.00000 0.00000 0.00000 1.91705 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 0.00000 -0.00000 1.92169 A33 1.90160 0.00000 -0.00000 0.00000 -0.00000 1.90160 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89493 0.00000 0.00000 -0.00000 0.00000 1.89493 A36 1.98685 0.00000 0.00000 -0.00000 0.00000 1.98685 A37 2.11710 -0.00000 -0.00000 0.00000 -0.00000 2.11710 A38 2.17922 0.00000 0.00000 -0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 0.00000 -0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05993 -0.00000 -0.00000 0.00000 -0.00000 2.05993 A44 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00000 0.00000 2.07561 A47 2.20754 -0.00000 -0.00000 0.00000 -0.00000 2.20753 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04399 A49 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12572 -0.00000 -0.00000 0.00000 -0.00000 2.12572 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12232 0.00000 0.00000 -0.00000 0.00000 2.12232 A53 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A54 1.92596 -0.00000 -0.00000 0.00000 -0.00000 1.92596 A55 2.14135 0.00000 0.00000 -0.00000 0.00000 2.14135 A56 2.21585 0.00000 -0.00000 0.00000 -0.00000 2.21585 A57 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10747 0.00000 -0.00000 -0.00000 -0.00000 2.10747 A59 2.25149 0.00000 0.00000 0.00000 0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08316 0.00000 0.00000 -0.00000 0.00000 2.08316 A62 2.13277 0.00000 -0.00000 0.00000 -0.00000 2.13277 A63 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A64 2.08442 0.00000 0.00000 0.00000 0.00000 2.08442 A65 2.07470 0.00000 -0.00000 -0.00000 -0.00000 2.07470 A66 2.00371 0.00000 0.00000 0.00000 0.00000 2.00371 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09968 0.00000 0.00000 -0.00000 0.00000 2.09968 A71 2.07494 0.00000 -0.00000 0.00000 -0.00000 2.07493 A72 2.10900 -0.00000 0.00000 0.00000 0.00000 2.10900 A73 2.07360 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3.13246 -0.00000 -0.00000 0.00000 -0.00000 3.13246 D26 0.01707 0.00000 0.00001 -0.00000 0.00000 0.01707 D27 -3.13131 0.00000 0.00000 -0.00000 0.00000 -3.13131 D28 -0.00810 -0.00000 -0.00001 0.00000 -0.00001 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92515 -0.00000 0.00000 -0.00000 0.00000 -0.92515 D31 1.22959 0.00000 0.00000 -0.00000 0.00000 1.22959 D32 -3.00418 -0.00000 0.00000 -0.00000 0.00000 -3.00418 D33 -2.98631 -0.00000 0.00000 -0.00000 0.00000 -2.98631 D34 -0.83157 0.00000 0.00000 -0.00000 0.00000 -0.83156 D35 1.21785 -0.00000 0.00000 -0.00000 0.00000 1.21785 D36 1.16971 0.00000 0.00000 -0.00000 0.00000 1.16971 D37 -2.95874 0.00000 0.00000 -0.00000 0.00000 -2.95873 D38 -0.90932 -0.00000 0.00000 -0.00000 0.00000 -0.90932 D39 1.28798 0.00000 -0.00000 0.00000 -0.00000 1.28798 D40 -0.79417 0.00000 -0.00000 0.00000 -0.00000 -0.79418 D41 -2.89831 0.00000 -0.00000 0.00000 -0.00000 -2.89831 D42 -2.94953 -0.00000 -0.00000 0.00000 -0.00000 -2.94953 D43 1.25150 -0.00000 -0.00000 0.00000 -0.00000 1.25150 D44 -0.85264 0.00000 -0.00000 0.00000 -0.00000 -0.85264 D45 -0.83357 0.00000 -0.00000 0.00000 -0.00000 -0.83357 D46 -2.91573 0.00000 -0.00000 0.00000 -0.00000 -2.91573 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.03996 0.00000 0.00000 -0.00000 -0.00000 -3.03996 D49 0.10134 -0.00000 -0.00000 -0.00000 -0.00000 0.10134 D50 1.18383 -0.00000 -0.00000 -0.00000 -0.00000 1.18383 D51 -1.95806 -0.00000 -0.00000 -0.00000 -0.00000 -1.95806 D52 -0.93765 0.00000 0.00000 -0.00000 -0.00000 -0.93765 D53 2.20365 0.00000 0.00000 -0.00000 -0.00000 2.20365 D54 1.12646 -0.00000 0.00000 -0.00000 0.00000 1.12646 D55 -0.97293 -0.00000 0.00000 -0.00000 0.00000 -0.97293 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04228 0.00000 0.00000 -0.00000 0.00000 -1.04228 D58 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 D59 1.04744 0.00000 0.00000 -0.00000 0.00000 1.04744 D60 -3.11332 -0.00000 0.00000 -0.00000 0.00000 -3.11332 D61 1.07048 -0.00000 0.00000 -0.00000 0.00000 1.07048 D62 -1.02360 -0.00000 0.00000 -0.00000 0.00000 -1.02360 D63 1.84488 -0.00000 -0.00000 -0.00000 -0.00001 1.84487 D64 -1.29066 -0.00000 0.00000 -0.00000 -0.00000 -1.29066 D65 -2.27490 -0.00000 -0.00000 -0.00000 -0.00000 -2.27491 D66 0.87274 0.00000 0.00000 -0.00000 -0.00000 0.87274 D67 -0.18633 -0.00000 -0.00000 -0.00000 -0.00000 -0.18633 D68 2.96131 0.00000 0.00000 -0.00000 -0.00000 2.96131 D69 0.00563 -0.00000 -0.00000 0.00000 -0.00000 0.00563 D70 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13875 D71 -3.13569 0.00000 0.00000 0.00000 0.00000 -3.13569 D72 -0.00256 -0.00000 -0.00000 0.00000 0.00000 -0.00256 D73 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13432 -0.00000 0.00000 -0.00000 -0.00000 -3.13432 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00299 -0.00000 -0.00000 -0.00000 -0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00564 0.00000 -0.00000 -0.00000 -0.00000 -0.00564 D85 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13940 0.00000 -0.00000 -0.00000 -0.00000 -3.13940 D87 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D88 0.00025 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06968 -0.00000 -0.00003 -0.00000 -0.00004 -3.06972 D90 0.07161 -0.00000 -0.00003 -0.00000 -0.00004 0.07158 D91 0.07393 -0.00000 -0.00004 -0.00000 -0.00004 0.07390 D92 -3.06795 -0.00000 -0.00004 -0.00000 -0.00004 -3.06799 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13957 0.00000 -0.00000 -0.00000 -0.00000 -3.13957 D102 0.00744 -0.00000 -0.00000 -0.00000 -0.00000 0.00744 D103 0.00232 0.00000 -0.00000 -0.00000 -0.00000 0.00231 D104 -3.13386 -0.00000 -0.00000 -0.00000 -0.00000 -3.13386 D105 3.14041 0.00000 0.00000 0.00000 0.00000 3.14042 D106 0.00045 -0.00000 0.00000 0.00000 0.00000 0.00045 D107 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00146 D108 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13454 -0.00000 0.00000 0.00000 0.00000 3.13454 D112 -0.00414 0.00000 0.00000 0.00000 0.00000 -0.00414 D113 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D115 3.13996 0.00000 -0.00000 0.00000 -0.00000 3.13996 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D120 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.461729D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7433 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3402 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4064 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4451 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3389 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2952 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.39 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0885 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3963 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8294 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9221 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5955 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9707 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9205 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5832 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6553 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2584 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6908 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5487 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0905 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5554 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6336 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0939 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.623 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2248 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2159 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5959 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9466 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4899 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9583 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7747 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.352 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9696 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2519 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5141 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9575 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5284 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8389 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5814 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1047 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9537 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7493 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5714 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8383 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.301 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8599 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9064 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3492 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7428 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9975 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.025 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9764 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5938 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9237 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4824 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1117 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0931 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.795 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4209 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9791 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3495 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6905 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9589 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.25 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7492 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0008 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4453 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3561 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1985 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7001 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4284 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8715 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8042 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6478 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5472 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8115 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3028 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.885 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.837 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8085 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3544 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7732 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3093 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9174 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7442 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3638 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8919 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9626 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9874 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.05 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0126 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0238 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3245 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3644 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2854 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7883 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5511 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5501 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.0577 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.4193 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8297 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9532 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9782 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4179 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9243 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1443 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7047 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1946 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1749 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8074 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.562 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2647 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4113 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0368 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.8609 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2207 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4768 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9781 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4111 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4642 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8447 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0073 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4503 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.1268 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1028 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6451 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.7777 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0193 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.523 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1002 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.7961 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5029 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.061 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.9954 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7056 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8525 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7598 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0588 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.3831 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1771 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8061 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8284 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1884 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7233 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2599 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5414 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7447 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7265 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.718 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9959 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0141 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.38 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.3339 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6479 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.7035 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9496 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3426 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0042 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6761 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6707 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3223 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8374 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6616 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1465 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9395 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4323 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0447 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5835 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6664 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1711 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1443 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6932 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0502 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9444 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6714 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3232 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2069 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8746 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9045 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.014 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.8818 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.1012 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.2339 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.783 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9845 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0393 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1481 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.797 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8912 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0535 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1142 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8843 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4261 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1326 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5571 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9326 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.026 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0839 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9905 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.098 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.931 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.596 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.237 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0015 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.964 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9066 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0589 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0134 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9046 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8471 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0709 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0346 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9525 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746637 -1.564554 2.599851 2 9 0 -3.557524 -0.954949 1.730063 3 9 0 -6.923277 -0.957165 -1.512508 4 8 0 -0.782778 0.322826 -1.210378 5 7 0 -2.190305 1.985954 0.815396 6 7 0 1.565140 -1.041409 0.233800 7 7 0 -1.982447 2.729210 -0.292491 8 7 0 -3.806082 3.454700 0.810805 9 7 0 8.666788 0.761375 -1.745559 10 6 0 -1.503946 -0.181644 -0.113380 11 6 0 -0.863045 -1.543068 0.272767 12 6 0 -1.380798 0.813997 1.059562 13 6 0 -2.968587 -0.394123 -0.487053 14 6 0 -0.774476 -2.470804 -0.935616 15 6 0 0.493389 -1.361061 0.887104 16 6 0 -3.929601 -0.772986 0.443074 17 6 0 -3.407204 -0.213524 -1.795958 18 6 0 2.658290 -0.932644 1.062057 19 6 0 -5.260553 -0.968894 0.133984 20 6 0 -4.733958 -0.399614 -2.159412 21 6 0 -3.286102 2.421703 1.449379 22 6 0 2.398956 -1.179844 2.382903 23 6 0 -5.637165 -0.774503 -1.182766 24 6 0 3.955669 -0.572924 0.480652 25 6 0 -2.976462 3.597024 -0.247338 26 6 0 5.120974 -0.529098 1.253704 27 6 0 4.036756 -0.264990 -0.881337 28 6 0 6.332998 -0.185596 0.687555 29 6 0 5.244086 0.079136 -1.459174 30 6 0 6.400915 0.121017 -0.675746 31 6 0 7.650899 0.474457 -1.265734 32 1 0 -1.516427 -1.984722 1.025797 33 1 0 -0.338444 1.115720 1.144988 34 1 0 -1.705062 0.377096 1.998841 35 1 0 -0.101385 -2.047775 -1.676930 36 1 0 -1.756114 -2.607135 -1.386212 37 1 0 -0.393856 -3.444492 -0.632656 38 1 0 -1.026621 1.258987 -1.300821 39 1 0 -2.679428 0.074213 -2.539689 40 1 0 -5.971774 -1.258441 0.891824 41 1 0 -5.066944 -0.258639 -3.176647 42 1 0 -3.653568 1.968094 2.354578 43 1 0 3.073663 -1.158541 3.221174 44 1 0 -3.098443 4.356335 -1.001410 45 1 0 5.086150 -0.769626 2.306649 46 1 0 3.136916 -0.298975 -1.476861 47 1 0 7.227903 -0.155406 1.291797 48 1 0 5.297845 0.316123 -2.511846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433278 0.000000 3 F 8.723989 4.673602 0.000000 4 O 4.518756 4.240061 6.279760 0.000000 5 N 4.941256 3.369690 6.040042 2.975044 0.000000 6 N 2.557699 5.337412 8.666597 3.075631 4.858657 7 N 5.852346 4.488275 6.284075 2.841198 1.350203 8 N 7.008626 4.511298 5.880411 4.799394 2.183568 9 N 9.328522 12.824177 15.686229 9.474863 11.222056 10 C 3.786711 2.865914 5.650499 1.406407 2.456052 11 C 2.829639 3.119265 6.344832 2.384895 3.809207 12 C 3.543441 2.883900 6.361732 2.398230 1.445131 13 C 4.970088 2.361562 4.124093 2.411426 2.822563 14 C 3.954061 4.141137 6.358589 2.807122 4.993326 15 C 1.743286 4.157572 7.805652 2.977165 4.290672 16 C 5.210131 1.351995 3.580547 3.719839 3.282610 17 C 6.197001 3.606263 3.605012 2.741932 3.624599 18 C 2.533484 6.251646 9.921462 4.310581 5.664621 19 C 6.520862 2.334089 2.340026 4.850394 4.315307 20 C 7.351503 4.101269 2.349992 4.127277 4.583731 21 C 5.785914 3.399151 5.780879 4.212626 1.338873 22 C 1.710330 5.996369 10.105831 5.029226 5.791431 23 C 7.462259 3.583579 1.340215 4.976944 4.847022 24 C 3.971426 7.625946 11.066697 5.110267 6.665801 25 C 6.972076 4.996819 6.157810 4.057101 2.083985 26 C 4.692452 8.701988 12.365239 6.453817 7.744185 27 C 4.963106 8.060307 10.999991 4.866385 6.835345 28 C 6.063484 9.975027 13.459733 7.382066 8.796514 29 C 6.277297 9.418541 12.211531 6.036917 8.004986 30 C 6.748448 10.301269 13.393907 7.206386 8.916869 31 C 8.171240 11.689601 14.646400 8.435222 10.171776 32 H 2.788485 2.392175 6.060766 3.295982 4.032945 33 H 3.236957 3.872010 7.397240 2.524651 2.072518 34 H 3.184658 2.297433 6.429587 3.339557 2.055341 35 H 4.386741 4.974612 6.910476 2.510323 5.181336 36 H 4.820730 3.960551 5.425673 3.092406 5.111954 37 H 3.909474 4.667876 7.042320 3.831150 5.900324 38 H 5.131478 4.526946 6.302911 0.971615 2.522106 39 H 6.390489 4.478951 4.486545 2.329412 3.892376 40 H 6.938883 2.573587 2.603255 5.817675 4.983116 41 H 8.298859 5.180636 2.589067 4.749568 5.408295 42 H 5.648147 2.990556 5.848289 4.863872 2.123803 43 H 2.442527 6.799817 11.062870 6.058485 6.586727 44 H 7.925317 5.990111 6.566875 4.655660 3.121571 45 H 4.421454 8.664866 12.603470 6.928726 7.922364 46 H 4.892311 7.451858 10.081764 3.977643 6.233348 47 H 6.760438 10.823899 14.448628 8.405986 9.670317 48 H 7.097880 9.900858 12.327845 6.218347 8.362492 6 7 8 9 10 6 N 0.000000 7 N 5.203837 0.000000 8 N 7.028368 2.251498 0.000000 9 N 7.589552 10.926573 13.013896 0.000000 10 C 3.206091 2.955353 4.401925 10.343941 0.000000 11 C 2.479771 4.452520 5.824829 10.010086 1.553492 12 C 3.578123 2.420345 3.594050 10.431944 1.543457 13 C 4.636085 3.281087 4.147200 11.760142 1.526418 14 C 2.980689 5.377076 6.881295 10.012015 2.539380 15 C 1.295235 4.924584 6.456224 8.845343 2.526131 16 C 5.505272 4.074045 4.245446 12.876854 2.557954 17 C 5.434107 3.598615 4.517763 12.113391 2.540567 18 C 1.375796 6.064686 7.816650 6.845031 4.389745 19 C 6.826808 4.960225 4.705503 14.159708 3.846174 20 C 6.768900 4.565714 4.953673 13.457309 3.829718 21 C 6.083200 2.197313 1.321075 12.483424 3.520754 22 C 2.309340 6.452529 7.902720 7.752306 4.739248 23 C 7.345141 5.140579 5.021290 14.397178 4.310287 24 C 2.448478 6.838352 8.750745 5.378755 5.505758 25 C 6.509432 1.320305 1.352107 12.076872 4.057657 26 C 3.734517 7.966548 9.785659 4.820134 6.773419 27 C 2.820505 6.748539 8.843616 4.820528 5.594290 28 C 4.865263 8.865845 10.773481 3.501909 7.877766 29 C 4.201955 7.785039 9.922338 3.501764 6.885863 30 C 5.056010 8.788078 10.840022 2.586259 7.930617 31 C 6.448482 9.941453 12.018997 1.159561 9.250383 32 H 3.318607 4.916930 5.905594 10.905014 2.132831 33 H 3.017797 2.715225 4.196072 9.464408 2.150590 34 H 3.977656 3.295388 3.911184 11.033743 2.194109 35 H 2.727813 5.317392 7.084549 9.207436 2.809682 36 H 4.013311 5.451975 6.765730 10.959602 2.750763 37 H 3.219195 6.383880 7.831073 10.051026 3.485416 38 H 3.790001 2.022842 4.123776 9.716356 1.926985 39 H 5.191648 3.547491 4.891099 11.394711 2.708173 40 H 7.568696 5.763565 5.187531 15.010760 4.704403 41 H 7.498561 5.172980 5.592713 13.845715 4.699414 42 H 6.386683 3.221632 2.148601 13.040646 3.915746 43 H 3.348696 7.281806 8.626863 7.722536 5.747006 44 H 7.239503 2.096557 2.144253 12.324697 4.891245 45 H 4.094885 8.304363 9.957624 5.620082 7.044972 46 H 2.438863 6.064694 8.217586 5.637022 4.838434 47 H 5.828486 9.780671 11.619511 3.483735 8.844230 48 H 4.828515 7.984434 10.186863 3.483564 7.229438 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516090 2.524410 0.000000 14 C 1.526017 3.890794 3.054167 0.000000 15 C 1.500150 2.876316 3.848188 2.482201 0.000000 16 C 3.166353 3.065122 1.390044 3.839034 4.483953 17 C 3.538369 3.649126 1.392204 3.573060 4.871375 18 C 3.659973 4.400567 5.861014 4.259168 2.213808 19 C 4.437005 4.368970 2.443187 4.850223 5.816256 20 C 4.712425 4.803992 2.431738 4.633034 6.126239 21 C 4.793227 2.523263 3.432121 5.994421 5.376802 22 C 3.901955 4.473608 6.137143 4.769676 2.429288 23 C 5.049900 5.066363 2.783885 5.155993 6.497085 24 C 4.919797 5.544057 6.993836 5.289805 3.574038 25 C 5.581898 3.464011 3.998346 6.491610 6.157064 26 C 6.148078 6.641884 8.275835 6.581768 4.716047 27 C 5.193602 5.855015 7.017618 5.293063 4.109040 28 C 7.334700 7.787183 9.377775 7.640226 5.960082 29 C 6.551963 7.125528 8.283537 6.557393 5.490748 30 C 7.512255 8.002910 9.385550 7.633565 6.287919 31 C 8.883955 9.332408 10.683364 8.931433 7.696350 32 H 1.090422 2.802206 2.632012 2.152651 2.108921 33 H 2.846951 1.088502 3.443957 4.169195 2.625432 34 H 2.715760 1.085484 2.893258 4.193753 3.015018 35 H 2.153178 4.161133 3.517275 1.086992 2.720221 36 H 2.163798 4.222182 2.678806 1.088685 3.432336 37 H 2.157624 4.687471 3.994395 1.088450 2.727188 38 H 3.217833 2.427935 2.676980 3.756100 3.736589 39 H 3.718165 3.897221 2.125150 3.560759 4.885662 40 H 5.153964 5.039861 3.415769 5.641034 6.465978 41 H 5.587574 5.716965 3.413997 5.323643 6.974719 42 H 4.944615 2.859107 3.758209 6.230438 5.516702 43 H 4.933420 5.329699 7.130503 5.814560 3.485213 44 H 6.436108 4.443655 4.779987 7.212141 7.011160 45 H 6.334652 6.773810 8.533731 6.910371 4.843383 46 H 4.539676 5.299235 6.185947 4.506526 3.701972 47 H 8.272090 8.666222 10.353246 8.623254 6.853544 48 H 7.011935 7.589935 8.540382 6.864732 6.119527 16 17 18 19 20 16 C 0.000000 17 C 2.366255 0.000000 18 C 6.618832 6.743560 0.000000 19 C 1.380345 2.780317 7.973125 0.000000 20 C 2.749424 1.388166 8.081295 2.420960 0.000000 21 C 3.410686 4.182260 6.836479 4.138221 4.804112 22 C 6.631674 7.218597 1.368574 7.985626 8.492341 23 C 2.357782 2.379796 8.595279 1.383277 1.382086 24 C 7.887897 7.715182 1.466500 9.231236 9.083479 25 C 4.525719 4.135703 7.347302 5.119578 4.766333 26 C 9.090077 9.062552 2.502876 10.450995 10.430044 27 C 8.091661 7.500115 2.474411 9.379037 8.864369 28 C 10.282302 10.051873 3.768529 11.633161 11.429285 29 C 9.407507 8.662788 3.750553 10.676328 10.014036 30 C 10.429313 9.877551 4.258803 11.740248 11.245343 31 C 11.772176 11.092165 5.685481 13.067061 12.447785 32 H 2.762476 3.830728 4.305397 3.980668 4.796940 33 H 4.117803 4.453465 3.630852 5.440120 5.704020 34 H 2.948164 4.200788 4.651003 4.234489 5.202745 35 H 4.557932 3.782471 4.044919 5.573187 4.940644 36 H 3.381484 2.936557 5.318355 4.156432 3.786628 37 H 4.560222 4.568664 4.300816 5.513716 5.517133 38 H 3.949351 2.842644 4.895406 4.994828 4.151203 39 H 3.343285 1.079623 6.517482 3.859897 2.142479 40 H 2.146512 3.859150 8.637889 1.078885 3.402913 41 H 3.828901 2.159415 8.837428 3.391493 1.079592 42 H 3.353143 4.695434 7.065723 4.017380 5.210508 43 H 7.544017 8.250231 2.210283 8.889650 9.512394 44 H 5.393264 4.648683 8.085244 5.858490 5.160904 45 H 9.206339 9.448688 2.733146 10.574235 10.794311 46 H 7.338017 6.552453 2.660211 8.576777 7.901055 47 H 11.206767 11.074436 4.640932 12.568367 12.452173 48 H 9.750050 8.750480 4.615133 10.960450 10.063477 21 22 23 24 25 21 C 0.000000 22 C 6.794298 0.000000 23 C 4.761451 8.800997 0.000000 24 C 7.896167 2.531850 9.738073 0.000000 25 C 2.087128 7.657138 5.202366 8.122369 0.000000 26 C 8.912038 3.017937 11.033321 1.399095 9.211215 27 C 8.140934 3.764918 9.692018 1.398718 8.031335 28 C 9.995272 4.397661 12.129704 2.417545 10.091991 29 C 9.311896 4.943819 10.918184 2.418290 9.023386 30 C 10.180747 5.202235 12.081987 2.792497 10.010063 31 C 11.435978 6.605465 13.346889 4.219194 11.123326 32 H 4.767362 4.221349 4.829375 5.677517 5.908338 33 H 3.238353 3.780926 6.088336 4.661787 3.880024 34 H 2.642350 4.406192 5.187508 5.937282 4.126708 35 H 6.316048 4.846364 5.701779 4.825974 6.494117 36 H 5.972491 5.788609 4.296800 6.344104 6.424786 37 H 6.863832 4.692762 5.909633 5.329514 7.510078 38 H 3.744431 5.590375 5.040450 5.599353 3.221510 39 H 4.668128 7.182935 3.363000 7.318863 4.213466 40 H 4.589898 8.502859 2.156405 9.959574 5.817656 41 H 5.635224 9.353976 2.137014 9.740747 5.274192 42 H 1.077115 6.822270 4.895845 8.238256 3.143541 43 H 7.510260 1.076282 9.768352 2.937915 8.440971 44 H 3.128000 8.504367 5.727434 8.732388 1.077059 45 H 9.000783 2.719394 11.276770 2.156605 9.518204 46 H 7.564398 4.027194 8.791878 2.139454 7.352818 47 H 10.826385 5.055563 13.115515 3.397027 10.980835 48 H 9.685500 5.882180 11.069344 3.398071 9.184578 26 27 28 29 30 26 C 0.000000 27 C 2.409083 0.000000 28 C 1.381131 2.782167 0.000000 29 C 2.782950 1.382014 2.421622 0.000000 30 C 2.404928 2.404271 1.399004 1.397772 0.000000 31 C 3.708803 3.708986 2.447013 2.446722 1.426698 32 H 6.798961 6.118209 8.060071 7.492605 8.367419 33 H 5.702849 5.015449 6.812547 6.246664 7.051487 34 H 6.926123 6.455709 8.163731 7.767710 8.539664 35 H 6.178027 4.575533 7.103505 5.757189 6.927188 36 H 7.653870 6.268803 8.694717 7.498278 8.630452 37 H 6.516994 5.459065 7.590383 6.699662 7.673566 38 H 6.893168 5.304362 7.759152 6.382702 7.540158 39 H 8.694831 6.926205 9.576347 7.996850 9.269796 40 H 11.122587 10.212821 12.353142 11.537409 12.547654 41 H 11.112822 9.388602 12.037278 10.458544 11.743527 42 H 9.189150 8.637066 10.351273 9.863119 10.662420 43 H 2.908371 4.307735 4.241358 5.305491 5.281464 44 H 9.824043 8.501890 10.603482 9.386255 10.405854 45 H 1.080629 3.393986 2.125368 3.863517 3.378836 46 H 3.383109 1.079591 3.861670 2.140899 3.387015 47 H 2.140152 3.862375 1.080220 3.399762 2.152102 48 H 3.863295 2.141634 3.399916 1.080357 2.150836 31 32 33 34 35 31 C 0.000000 32 H 9.764146 0.000000 33 H 8.369731 3.318823 0.000000 34 H 9.909639 2.561363 1.772647 0.000000 35 H 8.162637 3.051402 4.245835 4.686478 0.000000 36 H 9.899628 2.502526 4.719790 4.512962 1.770743 37 H 8.970899 2.478217 4.894754 4.821677 1.768294 38 H 8.712983 4.021779 2.544818 3.482210 3.454301 39 H 10.416277 4.278372 4.487961 4.651815 3.448695 40 H 13.900907 4.516142 6.118426 4.701627 6.456238 41 H 12.881481 5.765940 6.551649 6.204199 5.486979 42 H 11.963636 4.685913 3.630386 2.540571 6.708075 43 H 6.614388 5.154724 4.596225 5.166091 5.904497 44 H 11.431851 6.842612 4.767202 5.174685 7.102909 45 H 4.570296 6.834550 5.859198 6.894221 6.664314 46 H 4.584629 5.546047 4.577508 5.998527 3.685773 47 H 2.667699 8.937588 7.673781 8.976711 8.130982 48 H 2.667345 8.015180 6.766058 8.330110 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767699 0.000000 38 H 3.935270 4.792655 0.000000 39 H 3.061478 4.608893 2.381230 0.000000 40 H 4.977972 6.181911 5.966546 4.938703 0.000000 41 H 4.436517 6.201556 4.705967 2.493339 4.286114 42 H 6.206977 6.988947 4.556932 5.337563 4.233705 43 H 6.830313 5.665797 6.565455 8.234396 9.341080 44 H 7.102101 8.264604 3.738404 4.569294 6.585292 45 H 7.989383 6.769408 7.382078 9.192565 11.158779 46 H 5.410874 4.803468 4.448963 5.924418 9.460416 47 H 9.689958 8.521315 8.766946 10.624887 13.251722 48 H 7.718214 7.075948 6.508029 7.980989 11.877227 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392854 7.468767 0.000000 44 H 5.468514 4.156261 9.291877 0.000000 45 H 11.550453 9.158607 2.244486 10.208149 0.000000 46 H 8.378199 8.119741 4.776441 7.796004 4.282053 47 H 13.082084 11.137557 4.688975 11.499915 2.448326 48 H 10.401979 10.321768 6.323697 9.439407 4.943841 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473693 4.291290 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900682 0.0620357 0.0603221 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30192 -24.91756 -24.90636 -19.32180 -14.58145 Alpha occ. eigenvalues -- -14.51919 -14.48883 -14.48702 -14.48132 -10.41116 Alpha occ. eigenvalues -- -10.40735 -10.39587 -10.38453 -10.38390 -10.36577 Alpha occ. eigenvalues -- -10.36431 -10.35814 -10.35814 -10.35742 -10.34884 Alpha occ. eigenvalues -- -10.34299 -10.33842 -10.33604 -10.33516 -10.33231 Alpha occ. eigenvalues -- -10.32918 -10.32823 -10.32788 -10.32394 -10.32213 Alpha occ. eigenvalues -- -10.29895 -8.08947 -6.02615 -6.02273 -6.02018 Alpha occ. eigenvalues -- -1.27592 -1.26839 -1.12757 -1.07204 -1.00709 Alpha occ. eigenvalues -- -0.94555 -0.94263 -0.90856 -0.90674 -0.88319 Alpha occ. eigenvalues -- -0.85355 -0.83444 -0.82494 -0.79834 -0.79151 Alpha occ. eigenvalues -- -0.79093 -0.77107 -0.75322 -0.69740 -0.68058 Alpha occ. eigenvalues -- -0.66312 -0.66208 -0.66104 -0.64911 -0.62973 Alpha occ. eigenvalues -- -0.62244 -0.60986 -0.58971 -0.58151 -0.56935 Alpha occ. eigenvalues -- -0.56384 -0.55856 -0.54292 -0.53812 -0.51994 Alpha occ. eigenvalues -- -0.51653 -0.50754 -0.49885 -0.49413 -0.49144 Alpha occ. eigenvalues -- -0.48436 -0.47782 -0.47031 -0.46734 -0.46076 Alpha occ. eigenvalues -- -0.45593 -0.45427 -0.45231 -0.44987 -0.44290 Alpha occ. eigenvalues -- -0.43289 -0.42216 -0.42034 -0.41145 -0.40937 Alpha occ. eigenvalues -- -0.39560 -0.39389 -0.38794 -0.38487 -0.38108 Alpha occ. eigenvalues -- -0.37965 -0.37801 -0.37485 -0.37097 -0.36499 Alpha occ. eigenvalues -- -0.35299 -0.34601 -0.32120 -0.31330 -0.31121 Alpha occ. eigenvalues -- -0.30827 -0.29864 -0.29393 -0.28967 -0.28572 Alpha occ. eigenvalues -- -0.27830 -0.26479 -0.24219 Alpha virt. eigenvalues -- -0.05810 -0.02304 -0.00980 -0.00669 0.00121 Alpha virt. eigenvalues -- 0.00647 0.02149 0.04226 0.04590 0.05287 Alpha virt. eigenvalues -- 0.09063 0.09555 0.10686 0.11518 0.11759 Alpha virt. eigenvalues -- 0.13040 0.13370 0.13897 0.14662 0.15317 Alpha virt. eigenvalues -- 0.15568 0.15852 0.16117 0.16532 0.17327 Alpha virt. eigenvalues -- 0.18013 0.18099 0.18345 0.19270 0.19314 Alpha virt. eigenvalues -- 0.19740 0.20514 0.21196 0.21743 0.22000 Alpha virt. eigenvalues -- 0.22616 0.22924 0.23301 0.24473 0.25420 Alpha virt. eigenvalues -- 0.26049 0.26418 0.26914 0.27902 0.28458 Alpha virt. eigenvalues -- 0.29948 0.30866 0.31173 0.31465 0.33250 Alpha virt. eigenvalues -- 0.33906 0.34304 0.35114 0.36253 0.37695 Alpha virt. eigenvalues -- 0.38686 0.39011 0.39729 0.41125 0.41315 Alpha virt. eigenvalues -- 0.44287 0.44627 0.44818 0.46200 0.49011 Alpha virt. eigenvalues -- 0.49601 0.50587 0.50769 0.51514 0.52457 Alpha virt. eigenvalues -- 0.52569 0.52683 0.53040 0.53726 0.54590 Alpha virt. eigenvalues -- 0.54773 0.55315 0.55524 0.55872 0.56874 Alpha virt. eigenvalues -- 0.57120 0.57870 0.58402 0.58984 0.59059 Alpha virt. eigenvalues -- 0.59128 0.59623 0.60124 0.60420 0.60958 Alpha virt. eigenvalues -- 0.61783 0.61858 0.62688 0.62899 0.63851 Alpha virt. eigenvalues -- 0.64227 0.65384 0.65952 0.66265 0.66603 Alpha virt. eigenvalues -- 0.66737 0.66976 0.67216 0.67655 0.68565 Alpha virt. eigenvalues -- 0.69413 0.70713 0.71739 0.72663 0.73405 Alpha virt. eigenvalues -- 0.73587 0.74351 0.75232 0.75777 0.76603 Alpha virt. eigenvalues -- 0.77431 0.78050 0.78954 0.79133 0.79515 Alpha virt. eigenvalues -- 0.79750 0.80105 0.80739 0.81453 0.81513 Alpha virt. eigenvalues -- 0.82714 0.83051 0.83428 0.83767 0.84078 Alpha virt. eigenvalues -- 0.84538 0.84806 0.85159 0.86326 0.86991 Alpha virt. eigenvalues -- 0.87541 0.87657 0.88522 0.88682 0.89104 Alpha virt. eigenvalues -- 0.89345 0.90410 0.90800 0.91116 0.91833 Alpha virt. eigenvalues -- 0.92760 0.94229 0.94444 0.95470 0.96194 Alpha virt. eigenvalues -- 0.96456 0.97262 0.98348 0.98473 0.99558 Alpha virt. eigenvalues -- 1.00476 1.00898 1.01441 1.02354 1.03065 Alpha virt. eigenvalues -- 1.04683 1.05002 1.06016 1.07715 1.09816 Alpha virt. eigenvalues -- 1.10535 1.12344 1.13005 1.14079 1.15017 Alpha virt. eigenvalues -- 1.15951 1.16584 1.17669 1.17816 1.18441 Alpha virt. eigenvalues -- 1.19578 1.20237 1.21798 1.22507 1.22984 Alpha virt. eigenvalues -- 1.23802 1.24178 1.25847 1.26077 1.27596 Alpha virt. eigenvalues -- 1.28426 1.29397 1.30978 1.31364 1.31909 Alpha virt. eigenvalues -- 1.32819 1.33382 1.34891 1.35659 1.36444 Alpha virt. eigenvalues -- 1.37002 1.37549 1.37635 1.38052 1.38641 Alpha virt. eigenvalues -- 1.38880 1.39317 1.39802 1.40499 1.41954 Alpha virt. eigenvalues -- 1.43726 1.43919 1.44215 1.45306 1.45883 Alpha virt. eigenvalues -- 1.47029 1.48323 1.49052 1.50088 1.50371 Alpha virt. eigenvalues -- 1.51999 1.52326 1.52909 1.54125 1.54804 Alpha virt. eigenvalues -- 1.57958 1.59650 1.61863 1.62325 1.63322 Alpha virt. eigenvalues -- 1.64640 1.65998 1.67866 1.69087 1.70688 Alpha virt. eigenvalues -- 1.72540 1.73833 1.75059 1.75169 1.75586 Alpha virt. eigenvalues -- 1.76678 1.77113 1.77390 1.78674 1.79988 Alpha virt. eigenvalues -- 1.80442 1.80886 1.81483 1.81713 1.82593 Alpha virt. eigenvalues -- 1.83194 1.83449 1.85120 1.86012 1.86297 Alpha virt. eigenvalues -- 1.87606 1.88733 1.89542 1.90205 1.91746 Alpha virt. eigenvalues -- 1.91945 1.92726 1.93027 1.93354 1.93550 Alpha virt. eigenvalues -- 1.93691 1.94385 1.95824 1.96117 1.96667 Alpha virt. eigenvalues -- 1.97025 1.97952 1.98390 1.99384 2.00346 Alpha virt. eigenvalues -- 2.00943 2.01387 2.02562 2.04339 2.05519 Alpha virt. eigenvalues -- 2.05628 2.05951 2.06642 2.06916 2.08290 Alpha virt. eigenvalues -- 2.09258 2.10069 2.10702 2.11347 2.12419 Alpha virt. eigenvalues -- 2.12859 2.13189 2.15259 2.15711 2.16505 Alpha virt. eigenvalues -- 2.18638 2.19240 2.21092 2.21994 2.22839 Alpha virt. eigenvalues -- 2.23928 2.24785 2.25017 2.25649 2.26061 Alpha virt. eigenvalues -- 2.26966 2.27624 2.27848 2.28879 2.29018 Alpha virt. eigenvalues -- 2.29918 2.31115 2.31244 2.33218 2.33415 Alpha virt. eigenvalues -- 2.35326 2.35570 2.36011 2.37349 2.38111 Alpha virt. eigenvalues -- 2.38994 2.40159 2.40482 2.41036 2.41572 Alpha virt. eigenvalues -- 2.42012 2.44229 2.45080 2.45464 2.46893 Alpha virt. eigenvalues -- 2.47655 2.48788 2.49131 2.49775 2.50396 Alpha virt. eigenvalues -- 2.50732 2.52726 2.53624 2.53927 2.55684 Alpha virt. eigenvalues -- 2.56663 2.57281 2.57924 2.58343 2.58365 Alpha virt. eigenvalues -- 2.59033 2.59502 2.60005 2.61041 2.61632 Alpha virt. eigenvalues -- 2.62140 2.64017 2.64182 2.65547 2.65968 Alpha virt. eigenvalues -- 2.67472 2.68525 2.68626 2.69092 2.69980 Alpha virt. eigenvalues -- 2.72207 2.73186 2.74753 2.76019 2.76325 Alpha virt. eigenvalues -- 2.76753 2.78058 2.79431 2.80004 2.82120 Alpha virt. eigenvalues -- 2.83163 2.83383 2.84154 2.86342 2.89131 Alpha virt. eigenvalues -- 2.89878 2.91553 2.91835 2.93226 2.94801 Alpha virt. eigenvalues -- 2.97562 2.97940 3.01531 3.04859 3.05177 Alpha virt. eigenvalues -- 3.05956 3.06738 3.09023 3.10291 3.12311 Alpha virt. eigenvalues -- 3.13958 3.18016 3.19083 3.19171 3.19557 Alpha virt. eigenvalues -- 3.24229 3.25933 3.26430 3.30792 3.31876 Alpha virt. eigenvalues -- 3.35597 3.36331 3.38754 3.40047 3.45781 Alpha virt. eigenvalues -- 3.46543 3.47265 3.47756 3.49957 3.51954 Alpha virt. eigenvalues -- 3.53536 3.56050 3.57137 3.77820 3.81230 Alpha virt. eigenvalues -- 3.83341 3.95571 4.02711 4.05352 4.07613 Alpha virt. eigenvalues -- 4.08725 4.09545 4.13364 4.14286 4.14889 Alpha virt. eigenvalues -- 4.17436 4.18275 4.22935 4.27784 4.31890 Alpha virt. eigenvalues -- 4.35685 4.36602 4.40843 4.41395 4.42713 Alpha virt. eigenvalues -- 4.43352 4.47912 4.51271 4.59869 4.62809 Alpha virt. eigenvalues -- 4.63272 4.75350 4.85964 4.89872 5.32043 Alpha virt. eigenvalues -- 5.76452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341637 -0.000095 -0.000000 0.000052 0.000107 -0.087200 2 F -0.000095 9.112629 -0.000001 0.000017 -0.001454 -0.000001 3 F -0.000000 -0.000001 9.093251 0.000000 -0.000000 -0.000000 4 O 0.000052 0.000017 0.000000 8.222972 -0.005303 0.003227 5 N 0.000107 -0.001454 -0.000000 -0.005303 6.746214 0.000010 6 N -0.087200 -0.000001 -0.000000 0.003227 0.000010 6.893043 7 N -0.000002 -0.000006 -0.000000 -0.014401 0.263480 0.000002 8 N 0.000000 0.000022 -0.000000 -0.000011 -0.075831 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004064 0.000509 0.000000 0.221685 -0.039521 -0.003857 11 C -0.062501 -0.006092 -0.000000 -0.063805 0.003815 -0.063462 12 C 0.003696 -0.001114 0.000000 -0.045891 0.240221 -0.003135 13 C -0.000249 -0.060322 0.000026 -0.056530 -0.012964 0.000015 14 C 0.003721 0.000091 -0.000000 -0.003342 -0.000092 -0.007236 15 C 0.299415 -0.000010 0.000000 -0.003697 0.000474 0.448589 16 C -0.000064 0.269092 0.003427 0.003393 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-0.000077 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000165 0.360478 0.005861 -0.000031 20 C 0.000002 -0.000085 -0.028184 0.005626 0.371376 0.000006 21 C 0.000000 0.001055 -0.000000 0.000008 0.000000 0.391820 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003284 -0.029736 -0.035142 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000357 0.000019 -0.000000 0.000000 0.005243 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004381 -0.000199 -0.000018 0.000005 0.000000 -0.000008 33 H 0.000001 0.000530 -0.000022 -0.000000 -0.000000 -0.000051 34 H -0.000009 0.000105 -0.000036 -0.000001 -0.000000 0.001862 35 H -0.027563 -0.000174 0.000077 0.000000 -0.000000 0.000000 36 H -0.026652 -0.000060 0.000044 -0.000001 -0.000003 -0.000000 37 H 0.571720 0.000004 0.000009 -0.000000 0.000000 0.000000 38 H 0.000004 0.361653 -0.000223 -0.000000 0.000002 -0.000018 39 H 0.000009 -0.000223 0.547466 0.000010 -0.004965 0.000000 40 H -0.000000 -0.000000 0.000010 0.533931 -0.000114 0.000020 41 H 0.000000 0.000002 -0.004965 -0.000114 0.548801 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000020 -0.000000 0.490361 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000117 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029858 0.000000 -0.000017 0.000136 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000268 -0.000000 -0.000000 5 N 0.000000 0.005243 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004343 -0.000000 0.000015 0.018128 0.000001 -0.000002 7 N 0.000000 -0.048050 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041029 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000548 0.000540 10 C 0.000000 0.000007 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000075 0.000000 0.000000 12 C 0.000001 -0.000153 0.000000 -0.000000 0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002339 -0.000000 0.000000 -0.000402 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004111 0.000000 -0.012001 -0.012246 -0.000182 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005921 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361529 -0.000000 0.004843 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007280 0.000000 -0.035181 -0.042280 0.002973 0.003225 25 C 0.000000 0.403669 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002726 -0.000000 0.372144 0.004902 -0.028147 0.000508 27 C -0.000226 0.000000 0.004934 0.374782 0.000572 -0.028600 28 C 0.000113 -0.000000 -0.032723 0.000453 0.378242 0.004212 29 C 0.000003 -0.000000 0.000520 -0.035067 0.004139 0.378978 30 C 0.000000 0.000000 0.003713 0.003962 -0.040756 -0.041722 31 C 0.000000 0.000000 -0.000219 -0.000202 -0.006240 -0.006411 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000012 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000282 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000117 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.486623 -0.000000 0.002328 -0.000011 -0.000001 0.000000 44 H -0.000000 0.521206 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002328 -0.000000 0.561590 -0.000137 -0.004861 0.000015 46 H -0.000011 -0.000000 -0.000137 0.549841 0.000015 -0.004879 47 H -0.000001 -0.000000 -0.004861 0.000015 0.545757 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004879 -0.000137 0.547534 Mulliken charges: 1 1 S 0.294365 2 F -0.304573 3 F -0.303250 4 O -0.573806 5 N -0.287084 6 N -0.462189 7 N -0.320752 8 N -0.510524 9 N -0.520868 10 C 0.206163 11 C -0.120260 12 C -0.075434 13 C 0.011155 14 C -0.327454 15 C 0.041587 16 C 0.321385 17 C -0.130955 18 C 0.247015 19 C -0.199995 20 C -0.157097 21 C 0.291066 22 C -0.358347 23 C 0.349978 24 C 0.061568 25 C 0.226016 26 C -0.132955 27 C -0.125756 28 C -0.093079 29 C -0.085693 30 C 0.042582 31 C 0.257497 32 H 0.142325 33 H 0.178087 34 H 0.163362 35 H 0.141873 36 H 0.125235 37 H 0.128693 38 H 0.338420 39 H 0.140278 40 H 0.155835 41 H 0.142475 42 H 0.176462 43 H 0.181524 44 H 0.153301 45 H 0.135037 46 H 0.141800 47 H 0.148071 48 H 0.146916 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294365 2 F -0.304573 3 F -0.303250 4 O -0.235386 5 N -0.287084 6 N -0.462189 7 N -0.320752 8 N -0.510524 9 N -0.520868 10 C 0.206163 11 C 0.022066 12 C 0.266015 13 C 0.011155 14 C 0.068347 15 C 0.041587 16 C 0.321385 17 C 0.009324 18 C 0.247015 19 C -0.044160 20 C -0.014622 21 C 0.467528 22 C -0.176823 23 C 0.349978 24 C 0.061568 25 C 0.379317 26 C 0.002081 27 C 0.016043 28 C 0.054992 29 C 0.061223 30 C 0.042582 31 C 0.257497 Electronic spatial extent (au): = 17286.5633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0404 Y= -3.1265 Z= 5.3596 Tot= 7.9941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.1999 YY= -188.3488 ZZ= -164.7344 XY= -1.7947 XZ= 27.5266 YZ= -5.6018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1055 YY= 13.7456 ZZ= 37.3600 XY= -1.7947 XZ= 27.5266 YZ= -5.6018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -609.9888 YYY= 18.2928 ZZZ= -35.7184 XYY= 10.5872 XXY= -124.2761 XXZ= 231.3073 XZZ= -28.0467 YZZ= 13.4964 YYZ= -36.5964 XYZ= 28.4197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25787.8049 YYYY= -2622.8878 ZZZZ= -1984.9991 XXXY= -290.1226 XXXZ= 1813.0052 YYYX= 480.9583 YYYZ= 5.1842 ZZZX= 100.7610 ZZZY= 96.8016 XXYY= -3790.4436 XXZZ= -3433.0825 YYZZ= -785.1317 XXYZ= 43.8636 YYXZ= 73.6026 ZZXY= 19.6547 N-N= 3.115379884780D+03 E-N=-1.043438599934D+04 KE= 1.783951061112D+03 WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 17 17:18:10 2023. Job cpu time: 2 days 4 hours 58 minutes 49.2 seconds. Elapsed time: 0 days 13 hours 15 minutes 43.0 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1